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 2024.01.14 22:41:03
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 molecule
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 molecule
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- 13 1.09 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 0.330 0.506 0.485- 5 1.09
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
0.330446200 0.506117860 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 molecule
POSCAR = vinyl-trimethoxy-silane molecule
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
0.33044620 0.50611786 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
9.91338600 10.12235720 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 620649. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1705. 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) : 0.5160401E+03 (-0.8820218E+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 = 4776.85207379
-Hartree energ DENC = -6462.64541866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 172.21416648
PAW double counting = 1690.75319013 -1681.43868334
entropy T*S EENTRO = -0.02346793
eigenvalues EBANDS = -265.85099140
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 516.04006162 eV
energy without entropy = 516.06352955 energy(sigma->0) = 516.04788427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.3114870E+03 (-0.2887330E+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 = 4776.85207379
-Hartree energ DENC = -6462.64541866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 172.21416648
PAW double counting = 1690.75319013 -1681.43868334
entropy T*S EENTRO = -0.00613215
eigenvalues EBANDS = -577.35536362
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 204.55302518 eV
energy without entropy = 204.55915733 energy(sigma->0) = 204.55506923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.2452588E+03 (-0.2348813E+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 = 4776.85207379
-Hartree energ DENC = -6462.64541866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 172.21416648
PAW double counting = 1690.75319013 -1681.43868334
entropy T*S EENTRO = 0.03457993
eigenvalues EBANDS = -822.65484057
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.70573969 eV
energy without entropy = -40.74031962 energy(sigma->0) = -40.71726633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.5449642E+02 (-0.5262460E+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 = 4776.85207379
-Hartree energ DENC = -6462.64541866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 172.21416648
PAW double counting = 1690.75319013 -1681.43868334
entropy T*S EENTRO = 0.00611831
eigenvalues EBANDS = -877.12279952
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.20216026 eV
energy without entropy = -95.20827857 energy(sigma->0) = -95.20419970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.1685903E+01 (-0.1678427E+01)
number of electron 54.0000004 magnetization 19.5880731
augmentation part 2.8079681 magnetization 19.6165028
Broyden mixing:
rms(total) = 0.31761E+01 rms(broyden)= 0.31742E+01
rms(prec ) = 0.32371E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6462.64541866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 172.21416648
PAW double counting = 1690.75319013 -1681.43868334
entropy T*S EENTRO = 0.00618048
eigenvalues EBANDS = -878.80876497
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.88806353 eV
energy without entropy = -96.89424401 energy(sigma->0) = -96.89012369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.5859092E+02 (-0.1431368E+02)
number of electron 53.9999992 magnetization 18.4362195
augmentation part 2.4677808 magnetization 16.3331955
Broyden mixing:
rms(total) = 0.15134E+01 rms(broyden)= 0.15125E+01
rms(prec ) = 0.15439E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8627
0.8627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6587.34441000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 229.76152980
PAW double counting = 2514.08488767 -2505.97860972
entropy T*S EENTRO = 0.00900627
eigenvalues EBANDS = -751.86081744
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38.29714709 eV
energy without entropy = -38.30615335 energy(sigma->0) = -38.30014918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.3113503E+02 (-0.3896081E+01)
number of electron 53.9999987 magnetization 17.4953377
augmentation part 2.2854146 magnetization 15.5939854
Broyden mixing:
rms(total) = 0.10425E+01 rms(broyden)= 0.10413E+01
rms(prec ) = 0.10599E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7986
0.8421 0.7552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6641.89139559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 208.18925386
PAW double counting = 3162.38986233 -3154.52327971
entropy T*S EENTRO = 0.00858500
eigenvalues EBANDS = -706.63646891
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.43217669 eV
energy without entropy = -69.44076169 energy(sigma->0) = -69.43503836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.6444575E+01 (-0.4821443E+00)
number of electron 53.9999990 magnetization 15.7791472
augmentation part 2.3436993 magnetization 13.8395570
Broyden mixing:
rms(total) = 0.64915E+00 rms(broyden)= 0.64891E+00
rms(prec ) = 0.65958E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0273
1.4423 1.0217 0.6178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6655.29304136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.42864616
PAW double counting = 3474.31783847 -3466.28059484
entropy T*S EENTRO = 0.01944660
eigenvalues EBANDS = -695.10031347
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -75.87675211 eV
energy without entropy = -75.89619871 energy(sigma->0) = -75.88323431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1426155E+02 (-0.6413233E+00)
number of electron 53.9999991 magnetization 14.8450678
augmentation part 2.3887817 magnetization 12.9510736
Broyden mixing:
rms(total) = 0.42923E+00 rms(broyden)= 0.42890E+00
rms(prec ) = 0.44070E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0232
1.7749 0.9700 0.6740 0.6740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6680.38712153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 192.93487438
PAW double counting = 3903.70651168 -3895.53300812
entropy T*S EENTRO = 0.01758160
eigenvalues EBANDS = -673.90840752
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13830318 eV
energy without entropy = -90.15588478 energy(sigma->0) = -90.14416371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.4398936E+01 (-0.1940550E+00)
number of electron 53.9999990 magnetization 13.9514667
augmentation part 2.3233534 magnetization 12.3782055
Broyden mixing:
rms(total) = 0.31702E+00 rms(broyden)= 0.31657E+00
rms(prec ) = 0.32085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0055
2.0122 1.0183 0.7190 0.6391 0.6391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6692.40642874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 189.98216499
PAW double counting = 4007.16961710 -3999.02580084
entropy T*S EENTRO = -0.01786192
eigenvalues EBANDS = -663.27019564
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.53723871 eV
energy without entropy = -94.51937679 energy(sigma->0) = -94.53128474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3426461E+01 (-0.9729761E-01)
number of electron 53.9999991 magnetization 12.9365372
augmentation part 2.3161190 magnetization 11.6757889
Broyden mixing:
rms(total) = 0.26786E+00 rms(broyden)= 0.26765E+00
rms(prec ) = 0.27001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0019
2.0191 1.0535 1.0535 0.6390 0.6390 0.6071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6697.04788551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 187.42659583
PAW double counting = 4044.92295244 -4036.73596477
entropy T*S EENTRO = -0.04762588
eigenvalues EBANDS = -659.51303840
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.96369996 eV
energy without entropy = -97.91607408 energy(sigma->0) = -97.94782467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1991791E+01 (-0.6521220E-01)
number of electron 53.9999993 magnetization 13.2248996
augmentation part 2.3264558 magnetization 12.5942001
Broyden mixing:
rms(total) = 0.30405E+00 rms(broyden)= 0.30327E+00
rms(prec ) = 0.30558E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9893
2.0941 1.2889 0.8531 0.6548 0.6459 0.6459 0.7425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6700.33082135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.93977403
PAW double counting = 4046.37035984 -4038.15262657
entropy T*S EENTRO = -0.04281484
eigenvalues EBANDS = -656.77062853
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.95549109 eV
energy without entropy = -99.91267625 energy(sigma->0) = -99.94121947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.9538095E+00 (-0.1847767E-01)
number of electron 53.9999992 magnetization 13.4724013
augmentation part 2.3230275 magnetization 12.5599779
Broyden mixing:
rms(total) = 0.28497E+00 rms(broyden)= 0.28493E+00
rms(prec ) = 0.28715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0810
1.6357 1.9756 1.6425 0.6385 0.6385 0.7795 0.7795 0.5582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6699.13696545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 186.77474254
PAW double counting = 4048.05761411 -4039.83859184
entropy T*S EENTRO = -0.05296969
eigenvalues EBANDS = -657.83677756
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.00168157 eV
energy without entropy = -98.94871188 energy(sigma->0) = -98.98402501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.4278584E-02 (-0.5330456E-01)
number of electron 53.9999991 magnetization 13.5815163
augmentation part 2.3180350 magnetization 12.0942592
Broyden mixing:
rms(total) = 0.25992E+00 rms(broyden)= 0.25907E+00
rms(prec ) = 0.26116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1859
2.6247 1.9514 1.9514 0.6335 0.6335 0.7709 0.7709 0.7848 0.5522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6696.67140043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 186.64606426
PAW double counting = 4019.65751660 -4011.40873581
entropy T*S EENTRO = -0.03439338
eigenvalues EBANDS = -660.22627772
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.00596015 eV
energy without entropy = -98.97156677 energy(sigma->0) = -98.99449569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5715344E+00 (-0.1452546E+00)
number of electron 53.9999990 magnetization 13.5192764
augmentation part 2.3267334 magnetization 11.6454734
Broyden mixing:
rms(total) = 0.39134E+00 rms(broyden)= 0.39083E+00
rms(prec ) = 0.39293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0547
2.3123 1.9504 1.9504 0.6335 0.6335 0.8099 0.8099 0.7346 0.5531 0.1590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6693.11624911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 186.07859094
PAW double counting = 3972.88042468 -3964.57382768
entropy T*S EENTRO = 0.01753847
eigenvalues EBANDS = -663.89523815
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.57749451 eV
energy without entropy = -99.59503299 energy(sigma->0) = -99.58334067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.2840014E+00 (-0.8486601E-02)
number of electron 53.9999990 magnetization 13.3412836
augmentation part 2.3269728 magnetization 11.4782415
Broyden mixing:
rms(total) = 0.37280E+00 rms(broyden)= 0.37278E+00
rms(prec ) = 0.37484E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0039
2.3935 1.9763 1.9763 0.6304 0.6304 0.8075 0.8075 0.7441 0.5074 0.2872
0.2821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6693.46068434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.84284766
PAW double counting = 3974.48013920 -3966.17535646
entropy T*S EENTRO = 0.01532141
eigenvalues EBANDS = -663.59502973
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.86149593 eV
energy without entropy = -99.87681734 energy(sigma->0) = -99.86660307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3154435E+00 (-0.9682067E-02)
number of electron 53.9999990 magnetization 13.1021343
augmentation part 2.3291898 magnetization 11.2006358
Broyden mixing:
rms(total) = 0.41755E+00 rms(broyden)= 0.41752E+00
rms(prec ) = 0.42014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9674
2.2659 1.9741 1.9741 0.5052 0.7979 0.7794 0.7794 0.6309 0.6309 0.5185
0.3760 0.3760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6693.09928112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.56064010
PAW double counting = 3973.60667718 -3965.27864424
entropy T*S EENTRO = 0.02321192
eigenvalues EBANDS = -664.02080957
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.17693939 eV
energy without entropy = -100.20015130 energy(sigma->0) = -100.18467669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3301973E+00 (-0.3341765E-02)
number of electron 53.9999989 magnetization 10.4975577
augmentation part 2.3268730 magnetization 8.5967243
Broyden mixing:
rms(total) = 0.39433E+00 rms(broyden)= 0.39433E+00
rms(prec ) = 0.39702E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0401
2.1281 2.1281 1.3050 1.3050 0.8124 0.8124 0.9738 0.9738 0.6303 0.6303
0.6448 0.5886 0.5886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6693.71540371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.30080450
PAW double counting = 3987.74791809 -3979.41583749
entropy T*S EENTRO = 0.02302391
eigenvalues EBANDS = -663.47890836
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.50713672 eV
energy without entropy = -100.53016063 energy(sigma->0) = -100.51481136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3444497E+01 (-0.1757653E+00)
number of electron 53.9999991 magnetization 9.3307189
augmentation part 2.3113699 magnetization 7.7992080
Broyden mixing:
rms(total) = 0.29158E+00 rms(broyden)= 0.29112E+00
rms(prec ) = 0.29246E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0511
2.4575 2.4575 1.3305 1.3305 0.7669 0.7669 1.0354 0.9369 0.6232 0.6232
0.5914 0.5914 0.6581 0.5467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6700.76421435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 182.51259895
PAW double counting = 4081.89939909 -4073.55500208
entropy T*S EENTRO = -0.02822576
eigenvalues EBANDS = -657.04745549
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.95163330 eV
energy without entropy = -103.92340755 energy(sigma->0) = -103.94222472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1332422E+01 (-0.5613570E-01)
number of electron 53.9999991 magnetization 7.6016708
augmentation part 2.3046474 magnetization 6.1902401
Broyden mixing:
rms(total) = 0.29751E+00 rms(broyden)= 0.29741E+00
rms(prec ) = 0.29995E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1413
4.1029 2.3217 1.2264 1.2264 0.8739 0.8739 1.2067 0.9269 0.6656 0.6656
0.7098 0.6158 0.6158 0.5441 0.5441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6702.60331213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 181.43008763
PAW double counting = 4077.89186749 -4069.53591299
entropy T*S EENTRO = -0.03838467
eigenvalues EBANDS = -655.45966665
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.28405498 eV
energy without entropy = -105.24567031 energy(sigma->0) = -105.27126009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9535179E+00 (-0.8715874E-01)
number of electron 53.9999993 magnetization 6.6703939
augmentation part 2.3112076 magnetization 6.1304322
Broyden mixing:
rms(total) = 0.36332E+00 rms(broyden)= 0.36211E+00
rms(prec ) = 0.36492E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
4.8259 2.3236 1.1767 1.1767 0.9226 0.9226 1.1043 1.0002 0.8486 0.6535
0.6535 0.5708 0.5708 0.6271 0.5181 0.5181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6705.91787917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 180.74153038
PAW double counting = 4077.12148979 -4068.77965307
entropy T*S EENTRO = -0.04404614
eigenvalues EBANDS = -652.39028103
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.23757290 eV
energy without entropy = -106.19352676 energy(sigma->0) = -106.22289086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.4902013E+00 (-0.1704811E-01)
number of electron 53.9999993 magnetization 5.4052227
augmentation part 2.3027817 magnetization 5.1963651
Broyden mixing:
rms(total) = 0.39611E+00 rms(broyden)= 0.39575E+00
rms(prec ) = 0.39976E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1584
5.3243 2.2753 1.1278 1.1278 0.9814 0.9814 1.1072 1.1072 0.6968 0.6968
0.7568 0.6302 0.6302 0.6337 0.5439 0.5359 0.5359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6707.02630714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 180.31999084
PAW double counting = 4081.81240017 -4073.47467955
entropy T*S EENTRO = -0.01355077
eigenvalues EBANDS = -651.37689412
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.72777424 eV
energy without entropy = -106.71422348 energy(sigma->0) = -106.72325732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3363317E+00 (-0.3689704E-01)
number of electron 53.9999993 magnetization 5.5766539
augmentation part 2.2768720 magnetization 5.4793084
Broyden mixing:
rms(total) = 0.36778E+00 rms(broyden)= 0.36747E+00
rms(prec ) = 0.37631E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1076
5.2903 2.3053 1.1345 1.1345 0.9451 0.9451 1.0865 1.0865 0.7697 0.7697
0.7811 0.6339 0.6339 0.6218 0.5541 0.5421 0.5421 0.1616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6709.58201573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 180.14949170
PAW double counting = 4093.56506564 -4085.23603947
entropy T*S EENTRO = 0.02015701
eigenvalues EBANDS = -649.01203148
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.06410598 eV
energy without entropy = -107.08426299 energy(sigma->0) = -107.07082499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2526851E+00 (-0.5981701E-02)
number of electron 53.9999993 magnetization 5.6054064
augmentation part 2.2794493 magnetization 5.5990421
Broyden mixing:
rms(total) = 0.42425E+00 rms(broyden)= 0.42423E+00
rms(prec ) = 0.43216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0922
5.2728 2.2873 1.1359 1.1359 0.9525 0.9525 1.0984 1.0984 0.7737 0.7737
0.7825 0.6299 0.6299 0.5583 0.5583 0.6226 0.5630 0.4628 0.4628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6708.79988959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 180.37049404
PAW double counting = 4102.23826219 -4093.90000882
entropy T*S EENTRO = 0.02670476
eigenvalues EBANDS = -649.77824977
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.81142086 eV
energy without entropy = -106.83812562 energy(sigma->0) = -106.82032244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) : 0.5751312E-01 (-0.5052088E-03)
number of electron 53.9999993 magnetization 5.0734418
augmentation part 2.2824743 magnetization 5.0676564
Broyden mixing:
rms(total) = 0.40601E+00 rms(broyden)= 0.40601E+00
rms(prec ) = 0.41331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1195
5.4268 2.2205 1.1169 1.1169 0.8194 0.8194 1.2910 0.9572 0.9572 0.9315
0.9315 0.8578 0.8578 0.6381 0.6381 0.5483 0.5483 0.6225 0.5458 0.5458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6708.73880123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 180.41437961
PAW double counting = 4094.86053570 -4086.52604307
entropy T*S EENTRO = 0.02684433
eigenvalues EBANDS = -649.82208940
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.75390773 eV
energy without entropy = -106.78075206 energy(sigma->0) = -106.76285584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3239663E+00 (-0.9268932E-02)
number of electron 53.9999993 magnetization 3.4777404
augmentation part 2.2822238 magnetization 3.3936680
Broyden mixing:
rms(total) = 0.29195E+00 rms(broyden)= 0.29191E+00
rms(prec ) = 0.29740E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2119
6.8219 2.2356 1.1094 1.1094 1.5930 1.5930 0.8564 0.8564 0.8991 0.8991
0.9090 0.9090 0.6821 0.6821 0.5703 0.5703 0.6538 0.6538 0.7080 0.5694
0.5694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6709.16591605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 180.08195637
PAW double counting = 4057.89562757 -4049.57656445
entropy T*S EENTRO = 0.02343125
eigenvalues EBANDS = -649.36767510
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.07787408 eV
energy without entropy = -107.10130533 energy(sigma->0) = -107.08568450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7123195E+00 (-0.2485285E-01)
number of electron 53.9999993 magnetization 2.9627480
augmentation part 2.2708010 magnetization 2.9624145
Broyden mixing:
rms(total) = 0.23372E+00 rms(broyden)= 0.23355E+00
rms(prec ) = 0.24031E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1851
7.1063 2.1352 1.1099 1.1099 1.5470 1.5470 0.8728 0.8728 0.9152 0.9152
1.1206 0.6888 0.6888 0.7733 0.7733 0.5853 0.5853 0.6098 0.6098 0.5765
0.5765 0.3527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6710.07577249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.38853375
PAW double counting = 4012.25491617 -4003.95099421
entropy T*S EENTRO = 0.01624033
eigenvalues EBANDS = -648.45438345
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.79019357 eV
energy without entropy = -107.80643390 energy(sigma->0) = -107.79560701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.1748278E+00 (-0.7035591E-02)
number of electron 53.9999993 magnetization 2.6028016
augmentation part 2.2669816 magnetization 2.5727747
Broyden mixing:
rms(total) = 0.23751E+00 rms(broyden)= 0.23744E+00
rms(prec ) = 0.24320E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1798
7.4476 1.9836 1.1104 1.1104 1.5855 1.5855 0.8861 0.8861 0.9299 0.9299
1.2022 0.7153 0.7153 0.7976 0.7976 0.6187 0.6187 0.5229 0.5229 0.5681
0.5681 0.5168 0.5168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6710.65875582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.21058910
PAW double counting = 3992.56862634 -3984.27878786
entropy T*S EENTRO = 0.02005962
eigenvalues EBANDS = -647.85801913
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.96502141 eV
energy without entropy = -107.98508103 energy(sigma->0) = -107.97170795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1863603E+00 (-0.5570221E-02)
number of electron 53.9999993 magnetization 2.6330995
augmentation part 2.2787564 magnetization 2.5359539
Broyden mixing:
rms(total) = 0.22038E+00 rms(broyden)= 0.22033E+00
rms(prec ) = 0.22285E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2143
7.4410 1.1092 1.1092 1.9049 1.8589 1.8589 0.8550 0.8550 1.3208 1.1138
1.1138 0.9369 0.9369 0.8559 0.6426 0.6426 0.5635 0.5635 0.6903 0.6304
0.6304 0.5343 0.5343 0.4406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6710.03258157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.97956926
PAW double counting = 3962.68653025 -3954.40541940
entropy T*S EENTRO = 0.02144545
eigenvalues EBANDS = -648.43219201
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.15138169 eV
energy without entropy = -108.17282714 energy(sigma->0) = -108.15853017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.4581624E+00 (-0.3145075E-01)
number of electron 53.9999994 magnetization 2.2750674
augmentation part 2.3078861 magnetization 2.2778799
Broyden mixing:
rms(total) = 0.10236E+00 rms(broyden)= 0.10190E+00
rms(prec ) = 0.10352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2289
8.1583 2.3512 2.3512 1.1093 1.1093 1.5408 0.8567 0.8567 1.1803 1.1803
0.9425 0.9425 0.9558 0.8341 0.8341 0.6245 0.6245 0.7041 0.5529 0.5529
0.6065 0.5428 0.5428 0.3842 0.3842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6706.03207844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.43255383
PAW double counting = 3904.80010322 -3896.53532431
entropy T*S EENTRO = 0.01633913
eigenvalues EBANDS = -652.32240383
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.60954407 eV
energy without entropy = -108.62588320 energy(sigma->0) = -108.61499044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2157109E+00 (-0.2445308E-02)
number of electron 53.9999994 magnetization 1.9144520
augmentation part 2.3127078 magnetization 1.9219168
Broyden mixing:
rms(total) = 0.14017E+00 rms(broyden)= 0.14013E+00
rms(prec ) = 0.14238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2605
8.7700 2.8560 2.4295 1.1093 1.1093 0.8596 0.8596 1.2252 1.2252 0.9392
0.9392 1.1924 1.1924 0.7359 0.7359 0.6855 0.6855 0.5695 0.5695 0.6502
0.6502 0.6757 0.6265 0.5083 0.5083 0.4650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6705.40556529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.20232978
PAW double counting = 3892.62206499 -3884.36511404
entropy T*S EENTRO = 0.01606226
eigenvalues EBANDS = -652.92629900
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.82525497 eV
energy without entropy = -108.84131723 energy(sigma->0) = -108.83060905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8209070E-01 (-0.1325558E-02)
number of electron 53.9999994 magnetization 1.5380490
augmentation part 2.3124861 magnetization 1.5426160
Broyden mixing:
rms(total) = 0.12945E+00 rms(broyden)= 0.12943E+00
rms(prec ) = 0.13224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3173
9.7562 3.7905 2.2685 1.1093 1.1093 0.8595 0.8595 1.2197 1.2197 1.1067
1.1067 0.9395 0.9395 0.9667 0.9667 0.8881 0.8075 0.6410 0.6410 0.5611
0.5611 0.6516 0.5513 0.5513 0.5187 0.5187 0.4579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6704.77604427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.11690174
PAW double counting = 3899.46905265 -3891.21420765
entropy T*S EENTRO = 0.01661860
eigenvalues EBANDS = -653.55093308
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.90734567 eV
energy without entropy = -108.92396427 energy(sigma->0) = -108.91288520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9287792E-01 (-0.2579906E-02)
number of electron 53.9999995 magnetization 1.3522018
augmentation part 2.3154755 magnetization 1.3394964
Broyden mixing:
rms(total) = 0.11164E+00 rms(broyden)= 0.11159E+00
rms(prec ) = 0.11476E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3256
10.1983 3.8052 2.1758 1.1093 1.1093 1.4291 1.4291 0.8570 0.8570 0.9287
0.9287 1.1472 1.1472 1.2248 0.8405 0.8405 0.8428 0.6243 0.6243 0.6640
0.5794 0.5794 0.5857 0.5857 0.5435 0.5435 0.4579 0.4579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6703.46819695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.99176517
PAW double counting = 3911.34531320 -3903.08486182
entropy T*S EENTRO = 0.01757826
eigenvalues EBANDS = -654.83308779
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.00022359 eV
energy without entropy = -109.01780185 energy(sigma->0) = -109.00608301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) :-0.3100168E-01 (-0.1558110E-02)
number of electron 53.9999994 magnetization 1.1430210
augmentation part 2.3117270 magnetization 1.1290702
Broyden mixing:
rms(total) = 0.68435E-01 rms(broyden)= 0.68408E-01
rms(prec ) = 0.70313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3283
10.4537 3.6601 2.1322 1.1093 1.1093 1.6798 1.6798 0.8563 0.8563 1.3243
0.9340 0.9340 1.0247 1.0247 0.9119 0.9119 0.8127 0.6431 0.6431 0.6775
0.6775 0.6910 0.5637 0.5637 0.5966 0.5966 0.4869 0.4869 0.4781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6703.40522818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.95753307
PAW double counting = 3927.40030234 -3919.13264539
entropy T*S EENTRO = 0.01798364
eigenvalues EBANDS = -654.90043709
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.03122526 eV
energy without entropy = -109.04920891 energy(sigma->0) = -109.03721981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4786557E-01 (-0.1110613E-02)
number of electron 53.9999994 magnetization 0.7208820
augmentation part 2.3056859 magnetization 0.7189879
Broyden mixing:
rms(total) = 0.32930E-01 rms(broyden)= 0.32878E-01
rms(prec ) = 0.33640E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3820
11.1769 4.2986 1.1093 1.1093 2.0460 1.7281 1.7281 0.8563 0.8563 1.3174
1.3174 0.9313 0.9313 1.3094 0.8829 0.8829 0.9895 0.9895 0.6340 0.6340
0.6392 0.6392 0.5644 0.5644 0.6583 0.6498 0.5268 0.5268 0.4805 0.4805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6703.62599494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.92180466
PAW double counting = 3937.68929322 -3929.41869318
entropy T*S EENTRO = 0.01797554
eigenvalues EBANDS = -654.69474245
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.07909083 eV
energy without entropy = -109.09706637 energy(sigma->0) = -109.08508268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8458004E-01 (-0.3304797E-03)
number of electron 53.9999994 magnetization 0.4287873
augmentation part 2.3041484 magnetization 0.4309970
Broyden mixing:
rms(total) = 0.17979E-01 rms(broyden)= 0.17939E-01
rms(prec ) = 0.18269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4365
11.8895 5.3406 2.0970 1.1093 1.1093 1.7271 1.7271 1.7320 1.7320 0.8562
0.8562 0.9337 0.9337 0.9162 0.9162 0.9844 0.9844 0.9290 0.7223 0.7223
0.6398 0.6398 0.5637 0.5637 0.6258 0.6258 0.6267 0.5544 0.5096 0.4813
0.4813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6703.10316618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.83754058
PAW double counting = 3945.02455637 -3936.75110656
entropy T*S EENTRO = 0.01819467
eigenvalues EBANDS = -655.22095609
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.16367088 eV
energy without entropy = -109.18186554 energy(sigma->0) = -109.16973577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4285268E-01 (-0.3214856E-03)
number of electron 53.9999994 magnetization 0.2745449
augmentation part 2.3035832 magnetization 0.2858969
Broyden mixing:
rms(total) = 0.13532E-01 rms(broyden)= 0.13461E-01
rms(prec ) = 0.13692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4637
12.4699 5.5776 2.5298 1.1093 1.1093 1.7796 1.7796 1.7931 1.7931 0.8562
0.8562 0.9336 0.9336 1.0018 1.0018 0.9477 0.9477 0.9123 0.7888 0.7888
0.6300 0.6300 0.6327 0.6327 0.5653 0.5653 0.6371 0.6195 0.5461 0.5019
0.4839 0.4839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6702.97681335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.80273910
PAW double counting = 3944.29812676 -3936.02674569
entropy T*S EENTRO = 0.01818038
eigenvalues EBANDS = -655.35327709
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.20652356 eV
energy without entropy = -109.22470394 energy(sigma->0) = -109.21258368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.1195815E-01 (-0.1539411E-03)
number of electron 53.9999994 magnetization 0.1967642
augmentation part 2.3030299 magnetization 0.2121205
Broyden mixing:
rms(total) = 0.15308E-01 rms(broyden)= 0.15273E-01
rms(prec ) = 0.15378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4936
12.7166 5.8526 3.2263 1.1093 1.1093 1.8136 1.8136 1.9141 1.9141 0.8562
0.8562 0.9334 0.9334 1.0798 1.0798 0.8879 0.8879 0.9149 0.8663 0.8663
0.6395 0.6395 0.6704 0.6704 0.5638 0.5638 0.6387 0.6387 0.6092 0.5288
0.5288 0.4828 0.4828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6702.99573804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.79603598
PAW double counting = 3943.10663157 -3934.83560225
entropy T*S EENTRO = 0.01803755
eigenvalues EBANDS = -655.33911284
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.21848171 eV
energy without entropy = -109.23651926 energy(sigma->0) = -109.22449422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.4199596E-03 (-0.2287982E-03)
number of electron 53.9999994 magnetization 0.0758811
augmentation part 2.3042481 magnetization 0.0877385
Broyden mixing:
rms(total) = 0.21914E-01 rms(broyden)= 0.21904E-01
rms(prec ) = 0.22288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5475
13.4616 6.5467 3.9091 1.1093 1.1093 1.7796 1.7796 2.0519 2.0519 0.8562
0.8562 0.9332 0.9332 1.1387 1.1387 0.8943 0.8943 1.0343 0.8288 0.8288
0.6378 0.6378 0.7398 0.7398 0.5642 0.5642 0.6527 0.6527 0.6346 0.6346
0.5449 0.5122 0.4824 0.4824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6702.82487478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.79766194
PAW double counting = 3938.93880762 -3930.66837674
entropy T*S EENTRO = 0.01823142
eigenvalues EBANDS = -655.51161745
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.21890167 eV
energy without entropy = -109.23713309 energy(sigma->0) = -109.22497881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5868531E-03 (-0.1313556E-03)
number of electron 53.9999994 magnetization 0.0202182
augmentation part 2.3028470 magnetization 0.0320258
Broyden mixing:
rms(total) = 0.95389E-02 rms(broyden)= 0.95230E-02
rms(prec ) = 0.96941E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5708
14.0562 6.9782 4.2335 1.1093 1.1093 2.1052 2.1052 1.7912 1.7912 0.8562
0.8562 0.9333 0.9333 1.1469 1.1469 1.2092 0.8929 0.8929 0.8523 0.8523
0.6392 0.6392 0.7192 0.7192 0.7001 0.7001 0.5640 0.5640 0.6364 0.6364
0.5833 0.5503 0.5107 0.4823 0.4823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6702.82521736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.80147012
PAW double counting = 3944.64621225 -3936.37311996
entropy T*S EENTRO = 0.01838110
eigenvalues EBANDS = -655.51848101
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.21948852 eV
energy without entropy = -109.23786962 energy(sigma->0) = -109.22561556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4883832E-02 (-0.7405260E-04)
number of electron 53.9999994 magnetization -0.0135315
augmentation part 2.3019954 magnetization -0.0018141
Broyden mixing:
rms(total) = 0.35220E-02 rms(broyden)= 0.34934E-02
rms(prec ) = 0.35862E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5937
14.4914 7.3609 4.5924 2.1566 2.1566 1.1093 1.1093 1.7960 1.7960 0.8562
0.8562 1.4204 0.9332 0.9332 1.1658 1.1658 0.8912 0.8912 0.8593 0.8593
0.8073 0.8073 0.6393 0.6393 0.7128 0.7128 0.5642 0.5642 0.6469 0.6469
0.6056 0.6056 0.5436 0.5127 0.4825 0.4825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6702.80298205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.79649443
PAW double counting = 3948.38086471 -3940.10582942
entropy T*S EENTRO = 0.01836621
eigenvalues EBANDS = -655.54255257
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.22437235 eV
energy without entropy = -109.24273857 energy(sigma->0) = -109.23049443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.6739474E-02 (-0.2097201E-04)
number of electron 53.9999994 magnetization -0.0294418
augmentation part 2.3014490 magnetization -0.0185112
Broyden mixing:
rms(total) = 0.79469E-02 rms(broyden)= 0.79442E-02
rms(prec ) = 0.81059E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6109
14.7184 7.7778 4.5774 2.5525 1.1093 1.1093 1.8028 1.8028 1.9339 1.9339
0.8562 0.8562 0.9332 0.9332 1.1744 1.1744 0.8921 0.8921 1.0384 0.8719
0.8719 0.6402 0.6402 0.7048 0.7048 0.7342 0.7342 0.5641 0.5641 0.6377
0.6377 0.6028 0.6028 0.5482 0.5113 0.4824 0.4824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6702.78101899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.78955345
PAW double counting = 3949.95571657 -3941.67977091
entropy T*S EENTRO = 0.01836815
eigenvalues EBANDS = -655.56522643
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.23111183 eV
energy without entropy = -109.24947998 energy(sigma->0) = -109.23723454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7240100E-02 (-0.6545786E-05)
number of electron 53.9999994 magnetization -0.0397943
augmentation part 2.3017545 magnetization -0.0294244
Broyden mixing:
rms(total) = 0.70488E-02 rms(broyden)= 0.70479E-02
rms(prec ) = 0.71442E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6168
14.8553 7.9687 4.6633 2.7175 1.1093 1.1093 1.7994 1.7994 2.0678 2.0678
0.8562 0.8562 0.9332 0.9332 1.1979 1.1979 0.8919 0.8919 1.0559 1.0004
1.0004 0.7240 0.7240 0.6405 0.6405 0.7274 0.7274 0.5641 0.5641 0.6408
0.6408 0.6374 0.6374 0.4825 0.4825 0.5637 0.5578 0.5117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6702.74455795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.78110198
PAW double counting = 3949.47354542 -3941.19774707
entropy T*S EENTRO = 0.01838454
eigenvalues EBANDS = -655.60034517
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.23835193 eV
energy without entropy = -109.25673647 energy(sigma->0) = -109.24448011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5240702E-02 (-0.5455796E-05)
number of electron 53.9999994 magnetization -0.0483632
augmentation part 2.3020750 magnetization -0.0376233
Broyden mixing:
rms(total) = 0.43656E-02 rms(broyden)= 0.43638E-02
rms(prec ) = 0.44123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6352
14.9582 8.1865 4.4841 3.3396 2.2821 2.2821 1.7986 1.7986 1.1093 1.1093
0.8562 0.8562 1.2094 1.2094 0.9332 0.9332 1.1703 1.0707 1.0707 0.8914
0.8914 0.7368 0.7368 0.7957 0.7957 0.6396 0.6396 0.5641 0.5641 0.6507
0.6507 0.6739 0.6739 0.5935 0.5935 0.4824 0.4824 0.5484 0.5117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6702.74239847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.77559137
PAW double counting = 3948.62220543 -3940.34685218
entropy T*S EENTRO = 0.01839263
eigenvalues EBANDS = -655.60179774
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.24359263 eV
energy without entropy = -109.26198526 energy(sigma->0) = -109.24972351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.5221089E-02 (-0.4684682E-05)
number of electron 53.9999994 magnetization -0.0630050
augmentation part 2.3022493 magnetization -0.0521954
Broyden mixing:
rms(total) = 0.29393E-02 rms(broyden)= 0.29368E-02
rms(prec ) = 0.29654E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6718
15.1407 8.6431 4.6470 4.4658 2.3167 2.3167 1.1093 1.1093 1.7980 1.7980
0.8562 0.8562 0.9332 0.9332 1.1917 1.1917 1.2305 1.2305 1.1782 0.8901
0.8901 0.8404 0.8404 0.7322 0.7322 0.6396 0.6396 0.7196 0.7196 0.5641
0.5641 0.6446 0.6446 0.6509 0.5943 0.5943 0.4825 0.4825 0.5495 0.5117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6702.73655332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.76967321
PAW double counting = 3947.87173350 -3939.59668816
entropy T*S EENTRO = 0.01837792
eigenvalues EBANDS = -655.60662321
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.24881372 eV
energy without entropy = -109.26719164 energy(sigma->0) = -109.25493969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3852735E-02 (-0.2993140E-05)
number of electron 53.9999994 magnetization -0.0653022
augmentation part 2.3021156 magnetization -0.0538881
Broyden mixing:
rms(total) = 0.18612E-02 rms(broyden)= 0.18603E-02
rms(prec ) = 0.19083E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6942
15.2508 9.1851 5.2509 4.5867 2.3522 2.3522 1.1093 1.1093 1.7987 1.7987
1.6212 0.8562 0.8562 0.9332 0.9332 1.1980 1.1980 1.1273 1.0887 1.0887
0.8903 0.8903 0.7393 0.7393 0.7791 0.7791 0.6394 0.6394 0.7115 0.7115
0.5641 0.5641 0.6422 0.6422 0.6213 0.5948 0.5948 0.4825 0.4825 0.5456
0.5122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6702.77032685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.76650010
PAW double counting = 3947.53974519 -3939.26497973
entropy T*S EENTRO = 0.01833986
eigenvalues EBANDS = -655.57321137
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.25266645 eV
energy without entropy = -109.27100631 energy(sigma->0) = -109.25877974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1453953E-02 (-0.9328406E-06)
number of electron 53.9999994 magnetization -0.0662820
augmentation part 2.3022099 magnetization -0.0548997
Broyden mixing:
rms(total) = 0.97998E-03 rms(broyden)= 0.97934E-03
rms(prec ) = 0.10121E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7033
15.3294 9.5573 5.7781 4.4280 2.4469 1.1093 1.1093 1.8000 1.8000 2.1000
2.1000 0.8562 0.8562 0.9332 0.9332 1.1967 1.1967 1.1295 1.1295 0.8906
0.8906 1.1021 0.8430 0.8430 0.7367 0.7367 0.6396 0.6396 0.7450 0.7450
0.5641 0.5641 0.6417 0.6417 0.6857 0.4825 0.4825 0.5120 0.5463 0.6166
0.6145 0.5840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6702.77603255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.76502107
PAW double counting = 3947.18580451 -3938.91125622
entropy T*S EENTRO = 0.01832899
eigenvalues EBANDS = -655.56725254
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.25412041 eV
energy without entropy = -109.27244940 energy(sigma->0) = -109.26023007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6519818E-03 (-0.7166375E-06)
number of electron 53.9999994 magnetization -0.0663116
augmentation part 2.3023059 magnetization -0.0548848
Broyden mixing:
rms(total) = 0.38680E-03 rms(broyden)= 0.38508E-03
rms(prec ) = 0.39289E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7203
15.3825 9.9548 6.1141 4.4702 2.5024 2.2552 2.2552 1.8002 1.8002 1.1093
1.1093 1.5871 0.8562 0.8562 0.9332 0.9332 1.1960 1.1960 1.0587 1.0587
0.8903 0.8903 1.0228 0.8278 0.8278 0.7349 0.7349 0.6395 0.6395 0.7127
0.7127 0.5641 0.5641 0.6437 0.6437 0.6824 0.4825 0.4825 0.5121 0.5458
0.5995 0.5995 0.5916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6702.77915026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.76430618
PAW double counting = 3946.88784745 -3938.61339859
entropy T*S EENTRO = 0.01832831
eigenvalues EBANDS = -655.56397182
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.25477239 eV
energy without entropy = -109.27310070 energy(sigma->0) = -109.26088183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.5007190E-03 (-0.8649544E-06)
number of electron 53.9999994 magnetization -0.0669093
augmentation part 2.3024046 magnetization -0.0554848
Broyden mixing:
rms(total) = 0.94531E-03 rms(broyden)= 0.94419E-03
rms(prec ) = 0.96503E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7224
15.4194 10.1970 6.3292 4.5575 2.5849 2.3907 2.3907 1.7998 1.7998 1.1093
1.1093 0.8562 0.8562 1.6175 0.9332 0.9332 1.1944 1.1944 0.8904 0.8904
1.0164 1.0164 0.9790 0.9790 0.7405 0.7405 0.8346 0.6396 0.6396 0.7505
0.7505 0.5641 0.5641 0.6436 0.6436 0.7032 0.7032 0.4825 0.4825 0.5120
0.6131 0.6131 0.5471 0.5740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6702.77782490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.76358675
PAW double counting = 3946.63702234 -3938.36260012
entropy T*S EENTRO = 0.01833418
eigenvalues EBANDS = -655.56505769
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.25527311 eV
energy without entropy = -109.27360729 energy(sigma->0) = -109.26138450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1780408E-03 (-0.1909631E-06)
number of electron 53.9999994 magnetization -0.0679526
augmentation part 2.3023946 magnetization -0.0565073
Broyden mixing:
rms(total) = 0.84935E-03 rms(broyden)= 0.84924E-03
rms(prec ) = 0.87339E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7785
15.4047 10.2085 6.3871 4.4974 2.5583 2.5583 1.2036 1.2036 1.8811 1.8811
0.7669 0.7669 0.9623 0.9623 1.3969 1.3969 1.0870 1.0870 0.8674 0.8674
0.9595 0.9595 0.9834 0.6754 0.6754 0.7359 0.7359 0.5930 0.5930 0.5960
0.5960 0.4754 0.4754 0.6545 0.6545 0.5295 0.5295 0.6035 0.6035 0.5657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6702.78035748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.76345629
PAW double counting = 3946.72976920 -3938.45531099
entropy T*S EENTRO = 0.01833848
eigenvalues EBANDS = -655.56261297
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.25545115 eV
energy without entropy = -109.27378963 energy(sigma->0) = -109.26156397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.9109444E-04 (-0.1602170E-06)
number of electron 53.9999994 magnetization -0.0685604
augmentation part 2.3023336 magnetization -0.0570570
Broyden mixing:
rms(total) = 0.36497E-03 rms(broyden)= 0.36445E-03
rms(prec ) = 0.37657E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7729
15.4277 10.2249 6.4698 4.3870 2.7930 2.7930 1.1837 1.1837 1.8715 1.8715
0.7844 0.7844 1.6026 0.9586 0.9586 1.4107 1.0866 1.0866 1.0960 0.9780
0.9780 0.8136 0.8136 0.7114 0.7114 0.5923 0.5923 0.7266 0.7266 0.4730
0.4730 0.6643 0.6643 0.6163 0.6163 0.6597 0.6597 0.5330 0.5330 0.5888
0.5888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6702.78515790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.76352010
PAW double counting = 3946.92183459 -3938.64732369
entropy T*S EENTRO = 0.01833993
eigenvalues EBANDS = -655.55802161
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.25554224 eV
energy without entropy = -109.27388218 energy(sigma->0) = -109.26165555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.8064760E-04 (-0.9254177E-07)
number of electron 53.9999994 magnetization -0.0685869
augmentation part 2.3023004 magnetization -0.0570410
Broyden mixing:
rms(total) = 0.14594E-03 rms(broyden)= 0.14499E-03
rms(prec ) = 0.14899E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7763
15.4468 10.2778 6.6428 4.3229 3.4655 2.7553 1.2006 1.2006 1.8613 1.8613
1.5881 0.7678 0.7678 0.9579 0.9579 1.2681 1.2681 1.0941 1.0941 1.0791
1.0791 0.8473 0.8473 0.8490 0.8490 0.6771 0.6771 0.5837 0.5837 0.6191
0.6191 0.4741 0.4741 0.6822 0.6822 0.6390 0.6390 0.6566 0.5327 0.5327
0.5915 0.5915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6702.78889254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.76354374
PAW double counting = 3946.99421980 -3938.71969904
entropy T*S EENTRO = 0.01833958
eigenvalues EBANDS = -655.55440076
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.25562289 eV
energy without entropy = -109.27396247 energy(sigma->0) = -109.26173608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4508351E-04 (-0.2843639E-07)
number of electron 53.9999994 magnetization -0.0688089
augmentation part 2.3023102 magnetization -0.0572561
Broyden mixing:
rms(total) = 0.19153E-03 rms(broyden)= 0.19144E-03
rms(prec ) = 0.19630E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7768
15.4616 10.3079 6.7570 4.1215 4.1215 2.7104 1.1808 1.1808 1.8637 1.8637
1.6252 1.6252 0.7764 0.7764 0.9680 0.9680 1.0837 1.0837 1.0881 1.0881
1.1828 0.8293 0.8293 0.9499 0.9499 0.6943 0.6943 0.5791 0.5791 0.7014
0.7014 0.6313 0.6313 0.4725 0.4725 0.6631 0.6631 0.6423 0.6423 0.5332
0.5332 0.5881 0.5881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6702.78940180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.76348525
PAW double counting = 3946.96163047 -3938.68712734
entropy T*S EENTRO = 0.01834033
eigenvalues EBANDS = -655.55386122
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.25566797 eV
energy without entropy = -109.27400830 energy(sigma->0) = -109.26178142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2172026E-04 (-0.1727501E-07)
number of electron 53.9999994 magnetization -0.0691068
augmentation part 2.3023071 magnetization -0.0575426
Broyden mixing:
rms(total) = 0.16450E-03 rms(broyden)= 0.16437E-03
rms(prec ) = 0.16753E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7761
15.4789 10.2903 6.8499 4.2982 4.2982 2.7521 1.1752 1.1752 1.8715 1.8715
1.8439 1.8439 0.7454 0.7454 1.0008 1.0008 1.0783 1.0783 1.0650 1.0650
1.1015 1.1015 0.8467 0.8467 0.9714 0.6920 0.6920 0.7782 0.7782 0.5821
0.5821 0.6822 0.6822 0.6138 0.6138 0.4707 0.4707 0.6311 0.6311 0.5376
0.5376 0.5996 0.5996 0.5785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6702.79042622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.76347887
PAW double counting = 3946.97411224 -3938.69960946
entropy T*S EENTRO = 0.01834070
eigenvalues EBANDS = -655.55285215
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.25568969 eV
energy without entropy = -109.27403040 energy(sigma->0) = -109.26180326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1114144E-04 (-0.1920822E-07)
number of electron 53.9999994 magnetization -0.0688193
augmentation part 2.3022936 magnetization -0.0572396
Broyden mixing:
rms(total) = 0.12317E-03 rms(broyden)= 0.12291E-03
rms(prec ) = 0.12409E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8304
15.1404 10.0129 6.7501 4.2884 4.2884 2.4455 2.0137 2.0137 1.0320 1.0320
1.7811 1.7811 0.8763 0.8763 1.0955 1.0955 1.1010 1.1010 0.5992 0.5992
0.8412 0.8412 0.8747 0.8747 0.8020 0.8020 0.4434 0.4434 0.4404 0.7102
0.7102 0.6404 0.6404 0.6191 0.6191 0.5437 0.6347 0.6347 0.6043 0.5737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6702.79190726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.76350091
PAW double counting = 3947.01465831 -3938.74014105
entropy T*S EENTRO = 0.01833963
eigenvalues EBANDS = -655.55141771
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.25570084 eV
energy without entropy = -109.27404047 energy(sigma->0) = -109.26181405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.5649488E-05 (-0.8538182E-08)
number of electron 53.9999994 magnetization -0.0688193
augmentation part 2.3022936 magnetization -0.0572396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.94414687
Ewald energy TEWEN = 4776.85207379
-Hartree energ DENC = -6702.79117150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.76346315
PAW double counting = 3947.00249287 -3938.72797053
entropy T*S EENTRO = 0.01833951
eigenvalues EBANDS = -655.55212631
atomic energy EATOM = 2285.23504567
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.25570649 eV
energy without entropy = -109.27404600 energy(sigma->0) = -109.26181966
--------------------------------------------------------------------------------------------------------
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 -94.5154 2 -59.2421 3 -58.8213 4 -59.0183 5 -59.2782
6 -59.4283 7 -42.5596 8 -42.2787 9 -42.3956 10 -41.5531
11 -41.8649 12 -41.3995 13 -41.7956 14 -41.8917 15 -42.3106
16 -42.0207 17 -42.2479 18 -42.0973 19 -79.7446 20 -80.2912
21 -80.3103
E-fermi : -5.3275 XC(G=0): -0.2483 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6947 1.00000
2 -24.1609 1.00000
3 -23.4060 1.00000
4 -18.8912 1.00000
5 -16.6857 1.00000
6 -16.6351 1.00000
7 -16.0570 1.00000
8 -14.5592 1.00000
9 -13.0439 1.00000
10 -11.7851 1.00000
11 -11.2921 1.00000
12 -11.1521 1.00000
13 -10.7062 1.00000
14 -10.5819 1.00000
15 -10.2556 1.00000
16 -10.1759 1.00000
17 -9.6590 1.00000
18 -9.5727 1.00000
19 -9.1235 1.00000
20 -9.0864 1.00000
21 -7.6163 1.00000
22 -7.4626 1.00000
23 -6.6780 1.00000
24 -6.5206 1.00000
25 -6.2900 1.00000
26 -5.7490 1.00556
27 -5.4700 0.96402
28 -4.8872 -0.00395
29 -1.7976 -0.00000
30 -0.5700 -0.00000
31 -0.4015 -0.00000
32 -0.1944 -0.00000
33 -0.0053 -0.00000
34 0.1113 0.00000
35 0.1881 0.00000
36 0.2192 0.00000
37 0.2899 0.00000
38 0.3171 0.00000
39 0.3855 0.00000
40 0.4418 0.00000
41 0.4534 0.00000
42 0.4668 0.00000
43 0.4892 0.00000
44 0.4969 0.00000
45 0.5204 0.00000
46 0.5638 0.00000
47 0.5715 0.00000
48 0.5970 0.00000
49 0.6562 0.00000
50 0.6699 0.00000
51 0.6904 0.00000
52 0.7259 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7825 1.00000
2 -24.2713 1.00000
3 -23.4032 1.00000
4 -18.9518 1.00000
5 -16.7083 1.00000
6 -16.6579 1.00000
7 -16.0637 1.00000
8 -14.6227 1.00000
9 -13.0192 1.00000
10 -11.8009 1.00000
11 -11.3250 1.00000
12 -11.1899 1.00000
13 -10.7218 1.00000
14 -10.6289 1.00000
15 -10.2592 1.00000
16 -10.1955 1.00000
17 -9.6851 1.00000
18 -9.5888 1.00000
19 -9.1688 1.00000
20 -9.0930 1.00000
21 -7.6267 1.00000
22 -7.4514 1.00000
23 -6.7445 1.00000
24 -6.6724 1.00000
25 -6.3050 1.00000
26 -5.7587 1.00468
27 -5.5379 1.02969
28 -4.5681 -0.00000
29 -1.8318 -0.00000
30 -0.5496 -0.00000
31 -0.3526 -0.00000
32 -0.1579 -0.00000
33 0.0074 0.00000
34 0.1236 0.00000
35 0.2073 0.00000
36 0.2360 0.00000
37 0.2989 0.00000
38 0.3405 0.00000
39 0.4153 0.00000
40 0.4588 0.00000
41 0.4702 0.00000
42 0.4744 0.00000
43 0.4993 0.00000
44 0.5098 0.00000
45 0.5307 0.00000
46 0.5748 0.00000
47 0.5891 0.00000
48 0.6047 0.00000
49 0.6582 0.00000
50 0.6722 0.00000
51 0.6941 0.00000
52 0.7274 0.00000
--------------------------------------------------------------------------------------------------------
soft 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 0.011 0.032 0.003 0.020 0.060 0.006
27.496 38.378 0.015 0.045 0.004 0.028 0.083 0.008
0.011 0.015 4.354 0.002 0.000 8.125 0.004 0.001
0.032 0.045 0.002 4.362 0.001 0.004 8.139 0.002
0.003 0.004 0.000 0.001 4.354 0.001 0.002 8.124
0.020 0.028 8.125 0.004 0.001 15.169 0.008 0.001
0.060 0.083 0.004 8.139 0.002 0.008 15.196 0.003
0.006 0.008 0.001 0.002 8.124 0.001 0.003 15.168
pseudopotential strength for first ion, spin component: 2
19.676 27.460 0.008 0.025 0.002 0.014 0.047 0.004
27.460 38.329 0.011 0.035 0.003 0.019 0.065 0.005
0.008 0.011 4.344 -0.000 -0.000 8.106 -0.000 -0.000
0.025 0.035 -0.000 4.349 0.000 -0.000 8.114 0.000
0.002 0.003 -0.000 0.000 4.345 -0.000 0.000 8.107
0.014 0.019 8.106 -0.000 -0.000 15.134 -0.001 -0.001
0.047 0.065 -0.000 8.114 0.000 -0.001 15.149 0.001
0.004 0.005 -0.000 0.000 8.107 -0.001 0.001 15.137
total augmentation occupancy for first ion, spin component: 1
6.976 -3.276 -0.418 -2.020 -0.375 0.188 0.743 0.145
-3.276 1.859 0.441 1.259 0.271 -0.146 -0.394 -0.090
-0.418 0.441 3.838 -0.639 -0.037 -1.082 0.213 0.027
-2.020 1.259 -0.639 2.371 -0.221 0.203 -0.601 0.076
-0.375 0.271 -0.037 -0.221 3.791 0.026 0.079 -1.138
0.188 -0.146 -1.082 0.203 0.026 0.331 -0.062 -0.011
0.743 -0.394 0.213 -0.601 0.079 -0.062 0.176 -0.025
0.145 -0.090 0.027 0.076 -1.138 -0.011 -0.025 0.366
total augmentation occupancy for first ion, spin component: 2
0.180 -0.103 -0.014 0.028 -0.003 0.001 -0.015 -0.000
-0.103 0.093 0.063 0.075 0.019 -0.007 -0.002 -0.002
-0.014 0.063 0.060 0.124 0.014 -0.009 -0.012 0.000
0.028 0.075 0.124 0.179 0.035 -0.016 -0.013 -0.003
-0.003 0.019 0.014 0.035 0.048 -0.000 -0.002 -0.014
0.001 -0.007 -0.009 -0.016 -0.000 0.002 0.002 -0.000
-0.015 -0.002 -0.012 -0.013 -0.002 0.002 -0.000 0.000
-0.000 -0.002 0.000 -0.003 -0.014 -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 1571.15586 2586.79671 618.89895 221.09879 -575.29453 -444.22479
Hartree 2079.56369 3097.58391 1525.64539 153.66255 -471.07884 -379.57340
E(xc) -213.16716 -213.23034 -214.55891 0.12215 -0.18414 -0.01184
Local -4215.29471 -6246.28089 -2719.06579 -365.89490 1045.81723 822.91102
n-local -88.69767 -85.13111 -90.48645 2.44522 -2.45703 -2.90013
augment 13.09708 12.69962 14.37672 -0.68734 -0.01828 0.76716
Kinetic 853.53175 842.77796 858.81103 -17.12710 -1.93531 2.03420
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.1329852 -3.8399919 -5.4349155 -6.3806287 -5.1509060 -0.9977789
in kB 0.1512703 -0.5126957 -0.7256415 -0.8519082 -0.6877221 -0.1332182
external PRESSURE = -0.3623556 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
-----------------------------------------------------------------------------------------------
-.534E+02 -.312E+02 -.166E+03 0.529E+02 0.316E+02 0.158E+03 -.334E+00 -.560E+01 0.390E+01 0.665E-04 -.409E-05 0.175E-03
0.155E+02 -.609E+02 0.105E+03 -.134E+02 0.625E+02 -.105E+03 0.426E+00 0.333E+01 0.724E+00 0.861E-04 0.128E-03 0.101E-03
-.675E+02 -.218E+03 0.145E+02 0.675E+02 0.217E+03 -.153E+02 -.246E+01 -.870E+00 0.592E+00 0.439E-05 -.125E-04 0.675E-04
0.147E+03 0.143E+03 -.118E+03 -.151E+03 -.144E+03 0.119E+03 0.544E+01 0.710E+00 -.198E+01 0.155E-03 0.157E-04 -.117E-05
-.225E+03 -.546E+02 0.303E+02 0.228E+03 0.582E+02 -.317E+02 -.296E+01 -.570E+01 0.170E+01 -.907E-05 0.791E-04 0.398E-04
0.174E+03 -.165E+03 -.265E+02 -.176E+03 0.169E+03 0.262E+02 0.143E+01 -.563E+01 0.127E+00 -.220E-04 0.183E-03 0.624E-04
0.225E+02 -.567E+01 0.888E+02 -.251E+02 0.465E+01 -.937E+02 0.225E+01 0.880E+00 0.522E+01 0.109E-04 0.208E-04 0.593E-05
0.905E+00 -.758E+02 0.383E+02 -.159E+01 0.804E+02 -.418E+02 0.111E+01 -.455E+01 0.316E+01 0.558E-05 -.659E-05 0.130E-04
-.439E+02 -.472E+02 -.512E+02 0.464E+02 0.483E+02 0.553E+02 -.336E+01 -.355E+00 -.439E+01 -.144E-04 -.103E-04 -.284E-05
0.175E+02 0.733E+02 -.464E+02 -.173E+02 -.787E+02 0.494E+02 0.269E-03 0.500E+01 -.289E+01 0.688E-05 0.143E-04 -.485E-05
0.332E+02 -.190E+02 -.745E+02 -.343E+02 0.232E+02 0.783E+02 0.757E+00 -.432E+01 -.365E+01 0.234E-04 -.122E-04 -.235E-05
0.765E+02 0.333E+02 0.272E+02 -.810E+02 -.332E+02 -.312E+02 0.436E+01 -.708E-01 0.386E+01 0.111E-04 -.796E-05 0.155E-04
-.904E+02 0.136E+02 0.384E+01 0.963E+02 -.158E+02 -.373E+01 -.552E+01 0.173E+01 0.329E-01 -.133E-04 0.926E-05 0.268E-05
-.338E+02 -.316E+02 0.724E+02 0.330E+02 0.343E+02 -.776E+02 0.126E+01 -.274E+01 0.508E+01 0.219E-05 0.301E-05 0.212E-04
-.420E+02 -.449E+02 -.550E+02 0.419E+02 0.483E+02 0.593E+02 0.762E+00 -.368E+01 -.433E+01 -.159E-04 -.544E-05 -.234E-05
0.888E+02 -.223E+02 0.233E+01 -.950E+02 0.222E+02 -.265E+01 0.577E+01 -.146E+00 0.375E+00 -.774E-05 0.143E-04 0.480E-05
0.130E+02 -.495E+02 -.704E+02 -.115E+02 0.518E+02 0.758E+02 -.159E+01 -.194E+01 -.518E+01 0.109E-04 0.544E-05 0.256E-05
0.193E+02 -.669E+02 0.453E+02 -.174E+02 0.706E+02 -.494E+02 -.227E+01 -.344E+01 0.407E+01 0.214E-05 0.152E-04 0.100E-04
-.878E+02 0.284E+03 0.647E+01 0.110E+03 -.303E+03 -.237E+02 -.227E+02 0.200E+02 0.196E+02 -.237E-04 -.136E-04 0.196E-03
-.187E+03 0.225E+03 0.483E+02 0.184E+03 -.258E+03 -.557E+02 0.298E+01 0.345E+02 0.842E+01 0.115E-04 0.151E-03 0.133E-03
0.230E+03 0.619E+02 0.791E+02 -.238E+03 -.906E+02 -.903E+02 0.778E+01 0.317E+02 0.124E+02 0.105E-03 0.111E-04 0.103E-03
-----------------------------------------------------------------------------------------------
0.690E+01 -.588E+02 -.469E+02 0.142E-12 0.568E-13 0.426E-13 -.689E+01 0.588E+02 0.468E+02 0.395E-03 0.578E-03 0.940E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.44727 9.86094 10.70129 -0.860740 -5.160613 -4.433838
6.51739 11.20198 9.39888 2.471257 4.902050 0.380938
7.20443 12.41264 9.64776 -2.433221 -1.944812 -0.256132
4.67563 7.91985 11.37009 1.249210 -0.367789 -0.659805
8.87900 10.46011 9.70171 0.570461 -2.075581 0.247498
4.22472 11.37261 10.30784 -0.526601 -1.245188 -0.152086
6.06644 11.04082 8.41659 -0.335974 -0.137342 0.283748
7.00989 13.28962 9.02725 0.427883 0.020786 -0.284494
7.86121 12.48565 10.53001 -0.817735 0.759666 -0.275009
4.68474 6.97851 11.91702 0.296025 -0.395343 0.141781
4.54537 8.74628 12.07153 -0.330067 -0.110907 0.191564
3.85115 7.91867 10.65599 -0.127357 -0.017007 -0.097322
9.91339 10.12236 9.70481 0.332889 -0.509098 0.143564
8.66056 10.96002 8.75947 0.392135 -0.119389 -0.125661
8.72112 11.15540 10.52664 0.644831 -0.286968 0.006573
3.13858 11.38956 10.24371 -0.426247 -0.241391 0.053360
4.53741 11.73186 11.28728 -0.026556 0.344261 0.224694
4.64588 12.01632 9.53308 -0.366875 0.194335 -0.019046
5.97871 8.09179 10.63755 -0.481733 1.306337 2.435750
7.96549 9.28858 9.86423 0.269217 2.005083 1.038374
4.71342 9.97175 10.11826 0.079198 3.078910 1.155547
-----------------------------------------------------------------------------------
total drift: 0.012875 0.010760 -0.009264
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -109.2557064856 eV
energy without entropy= -109.2740459954 energy(sigma->0) = -109.26181966
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.4762132E+01 (-0.6466918E+02)
number of electron 54.0000008 magnetization -0.0671209
augmentation part 2.5733044 magnetization -0.0469435
free energy = -0.104493569076E+03 energy without entropy= -0.104505614775E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1202198E+01 (-0.2482925E+01)
number of electron 54.0000010 magnetization -0.0650917
augmentation part 2.6515471 magnetization -0.0451912
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9028
0.9028
free energy = -0.105695766703E+03 energy without entropy= -0.105707631921E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) : 0.4541021E+00 (-0.2151776E+00)
number of electron 54.0000009 magnetization -0.0621324
augmentation part 2.5703103 magnetization -0.0402589
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1186
1.1186 1.1186
free energy = -0.105241664562E+03 energy without entropy= -0.105253496944E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.6692643E-01 (-0.3663518E-01)
number of electron 54.0000009 magnetization -0.0596514
augmentation part 2.5658365 magnetization -0.0327392
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1465
1.3553 1.3553 0.7288
free energy = -0.105174738127E+03 energy without entropy= -0.105186624947E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.8764088E-02 (-0.5025999E-02)
number of electron 54.0000009 magnetization -0.0573785
augmentation part 2.5646608 magnetization -0.0304725
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1717
1.9608 1.1815 0.8408 0.7035
free energy = -0.105165974040E+03 energy without entropy= -0.105177844193E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1256682E-02 (-0.2825779E-02)
number of electron 54.0000009 magnetization -0.0556793
augmentation part 2.5617385 magnetization -0.0312311
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1617
2.2284 1.1212 0.9165 0.9165 0.6257
free energy = -0.105167230722E+03 energy without entropy= -0.105179043693E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1396500E-02 (-0.3180473E-03)
number of electron 54.0000009 magnetization -0.0522242
augmentation part 2.5612651 magnetization -0.0297449
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2206
2.2329 1.4055 1.0996 1.0996 0.8690 0.6169
free energy = -0.105168627221E+03 energy without entropy= -0.105180401489E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2897092E-02 (-0.4695979E-03)
number of electron 54.0000009 magnetization -0.0497952
augmentation part 2.5605120 magnetization -0.0315166
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2449
2.5468 1.9464 1.0433 0.9409 0.9409 0.6922 0.6037
free energy = -0.105171524313E+03 energy without entropy= -0.105183234918E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.1808065E-02 (-0.1130291E-03)
number of electron 54.0000009 magnetization -0.0462266
augmentation part 2.5607843 magnetization -0.0303873
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2553
2.8285 1.9653 1.1424 0.9281 0.9281 0.9283 0.7178 0.6038
free energy = -0.105173332378E+03 energy without entropy= -0.105185011780E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2523792E-02 (-0.1393798E-03)
number of electron 54.0000009 magnetization -0.0423470
augmentation part 2.5611904 magnetization -0.0298181
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3171
3.2049 2.0835 1.4191 0.9277 0.9277 1.0291 0.9841 0.6038 0.6742
free energy = -0.105175856170E+03 energy without entropy= -0.105187503172E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2355922E-02 (-0.7254154E-04)
number of electron 54.0000009 magnetization -0.0373537
augmentation part 2.5613511 magnetization -0.0277691
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3974
3.8018 2.3666 1.7377 0.9866 0.9866 1.0218 1.0218 0.7885 0.6017 0.6610
free energy = -0.105178212092E+03 energy without entropy= -0.105189837258E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2301047E-02 (-0.6358251E-04)
number of electron 54.0000009 magnetization -0.0322194
augmentation part 2.5613803 magnetization -0.0258244
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4980
5.0208 2.5162 1.8527 1.1151 1.1151 0.9782 0.9782 0.9202 0.7204 0.6061
0.6546
free energy = -0.105180513138E+03 energy without entropy= -0.105192121515E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1756517E-02 (-0.3666651E-04)
number of electron 54.0000009 magnetization -0.0285377
augmentation part 2.5612758 magnetization -0.0247721
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5528
5.9129 2.5718 1.9240 1.3901 0.9771 0.9771 1.1361 0.9211 0.9211 0.6731
0.6055 0.6233
free energy = -0.105182269655E+03 energy without entropy= -0.105193869574E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.9566677E-03 (-0.1022207E-04)
number of electron 54.0000009 magnetization -0.0243929
augmentation part 2.5613148 magnetization -0.0219697
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5736
6.5477 2.5867 2.0241 1.4923 1.0056 1.0056 1.0667 1.0255 1.0255 0.7572
0.6768 0.6216 0.6216
free energy = -0.105183226323E+03 energy without entropy= -0.105194823727E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.8364522E-03 (-0.4882082E-05)
number of electron 54.0000009 magnetization -0.0194450
augmentation part 2.5613817 magnetization -0.0181156
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6376
6.9315 2.7587 2.5486 1.8064 1.3138 0.9828 0.9828 1.0721 0.9456 0.9456
0.6996 0.6996 0.6195 0.6195
free energy = -0.105184062775E+03 energy without entropy= -0.105195659018E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.7165638E-03 (-0.4045455E-05)
number of electron 54.0000009 magnetization -0.0172316
augmentation part 2.5614001 magnetization -0.0167161
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6422
7.1617 3.3303 2.5237 1.9305 1.3273 0.9954 0.9954 1.1226 0.9142 0.9142
0.7523 0.7523 0.6834 0.6147 0.6147
free energy = -0.105184779339E+03 energy without entropy= -0.105196375200E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2424052E-03 (-0.4813722E-06)
number of electron 54.0000009 magnetization -0.0134219
augmentation part 2.5613798 magnetization -0.0131103
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6644
7.4197 3.6017 2.4717 1.9683 1.4671 1.1906 1.0158 1.0158 1.0919 1.0919
0.9107 0.8136 0.6698 0.6698 0.6162 0.6162
free energy = -0.105185021744E+03 energy without entropy= -0.105196617570E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.3911665E-03 (-0.9877577E-06)
number of electron 54.0000009 magnetization -0.0115120
augmentation part 2.5613393 magnetization -0.0113769
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7168
7.6702 4.3817 2.3511 2.3511 1.9980 1.0132 1.0132 1.2231 1.0118 1.0118
1.0527 0.7858 0.7858 0.6653 0.6168 0.6267 0.6267
free energy = -0.105185412911E+03 energy without entropy= -0.105197008724E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 19) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1889877E-03 (-0.2985683E-06)
number of electron 54.0000009 magnetization -0.0092112
augmentation part 2.5613375 magnetization -0.0091296
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7352
7.7805 4.9520 2.5781 2.3845 1.9304 1.1085 1.1085 1.2076 1.2076 0.9823
0.9823 0.8821 0.8821 0.6862 0.6862 0.6094 0.6331 0.6331
free energy = -0.105185601899E+03 energy without entropy= -0.105197197710E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 20) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2313911E-03 (-0.2383497E-06)
number of electron 54.0000009 magnetization -0.0071104
augmentation part 2.5613512 magnetization -0.0070541
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8221
8.3678 5.8339 3.0309 2.5024 1.7584 1.6547 1.1888 1.1888 1.2079 0.9943
0.9943 0.9188 0.9188 0.7643 0.7643 0.6823 0.6184 0.6184 0.6122
free energy = -0.105185833290E+03 energy without entropy= -0.105197429101E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 21) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2039674E-03 (-0.1692054E-06)
number of electron 54.0000009 magnetization -0.0059136
augmentation part 2.5613613 magnetization -0.0058733
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8469
8.9234 6.2232 3.2752 2.5776 1.8971 1.5998 1.2144 1.2144 0.9884 0.9884
1.1462 1.1462 0.8700 0.8700 0.7393 0.7393 0.6719 0.6174 0.6174 0.6187
free energy = -0.105186037257E+03 energy without entropy= -0.105197633068E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 22) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1140029E-03 (-0.5738510E-07)
number of electron 54.0000009 magnetization -0.0039996
augmentation part 2.5613614 magnetization -0.0039616
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8883
9.2700 6.6276 3.5252 2.6033 2.0647 1.7016 1.3164 1.3164 1.2580 1.2580
0.9929 0.9929 0.9493 0.9493 0.8098 0.8098 0.6826 0.6639 0.6238 0.6238
0.6152
free energy = -0.105186151260E+03 energy without entropy= -0.105197747071E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 23) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1691139E-03 (-0.8731806E-07)
number of electron 54.0000009 magnetization -0.0029126
augmentation part 2.5613553 magnetization -0.0028693
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9744
10.1502 7.1654 4.2747 2.7269 2.5296 1.8798 1.2902 1.2902 1.4176 0.9922
0.9922 1.0986 1.0307 0.8754 0.8754 0.8812 0.7631 0.6992 0.6397 0.6249
0.6249 0.6148
free energy = -0.105186320374E+03 energy without entropy= -0.105197916185E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 24) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8070149E-04 (-0.3936014E-07)
number of electron 54.0000009 magnetization -0.0021474
augmentation part 2.5613546 magnetization -0.0021074
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9889
10.6720 7.3776 4.5834 2.7476 2.5957 1.8780 1.5504 1.3024 1.3024 0.9961
0.9961 1.1127 1.1127 0.9857 0.9857 0.8151 0.8151 0.7360 0.6825 0.6309
0.6309 0.6173 0.6173
free energy = -0.105186401075E+03 energy without entropy= -0.105197996887E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 25) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4877527E-04 (-0.1558527E-07)
number of electron 54.0000009 magnetization -0.0010701
augmentation part 2.5613571 magnetization -0.0010363
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0815
11.6987 7.6780 5.1717 3.0923 2.6278 2.2201 1.8510 1.3617 1.3617 1.2305
1.2305 0.9948 0.9948 1.0114 1.0114 0.9017 0.8148 0.8148 0.7242 0.6149
0.6236 0.6236 0.6603 0.6420
free energy = -0.105186449851E+03 energy without entropy= -0.105198045662E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 26) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.5470805E-04 (-0.1950479E-07)
number of electron 54.0000009 magnetization -0.0007331
augmentation part 2.5613597 magnetization -0.0007126
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1136
12.4337 7.9620 5.5533 3.5421 2.6020 2.4061 1.8380 1.3268 1.3268 1.4568
0.9960 0.9960 1.0638 1.0638 0.9958 0.9958 0.8229 0.8007 0.8007 0.7021
0.6503 0.6503 0.6120 0.6205 0.6205
free energy = -0.105186504559E+03 energy without entropy= -0.105198100370E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 27) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1279926E-04 (-0.5168483E-08)
number of electron 54.0000009 magnetization -0.0004475
augmentation part 2.5613589 magnetization -0.0004335
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1288
12.8693 8.1835 5.8055 3.7470 2.5132 2.5132 1.8029 1.6859 1.3808 1.3808
0.9963 0.9963 1.1421 1.1421 1.0612 1.0612 0.8354 0.8354 0.7785 0.7785
0.6980 0.6120 0.6226 0.6226 0.6426 0.6426
free energy = -0.105186517358E+03 energy without entropy= -0.105198113169E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 28) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1038514E-04 (-0.3497709E-08)
number of electron 54.0000009 magnetization -0.0002472
augmentation part 2.5613562 magnetization -0.0002397
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1576
13.3281 8.4241 6.0923 4.0101 2.6032 2.6032 1.9474 1.9474 1.3738 1.3738
1.2347 1.2347 0.9964 0.9964 1.0486 1.0486 0.9088 0.9088 0.8177 0.8177
0.7010 0.7010 0.6522 0.6243 0.6243 0.6123 0.6249
free energy = -0.105186527743E+03 energy without entropy= -0.105198123554E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 29) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.6776283E-05 (-0.1555474E-08)
number of electron 54.0000009 magnetization -0.0002472
augmentation part 2.5613562 magnetization -0.0002397
free energy = -0.105186534519E+03 energy without entropy= -0.105198130330E+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 -94.5734 2 -58.8447 3 -58.6885 4 -59.7441 5 -59.3815
6 -59.1402 7 -41.5762 8 -41.4969 9 -41.5762 10 -41.7858
11 -41.5771 12 -41.5556 13 -42.1211 14 -41.1951 15 -41.4515
16 -41.5973 17 -41.1078 18 -41.0638 19 -81.3475 20 -80.4712
21 -80.0473
E-fermi : -4.4757 XC(G=0): -0.2420 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6933 1.00000
2 -25.4760 1.00000
3 -25.3767 1.00000
4 -20.2457 1.00000
5 -17.3572 1.00000
6 -16.3658 1.00000
7 -16.0931 1.00000
8 -13.5975 1.00000
9 -13.2272 1.00000
10 -12.4631 1.00000
11 -12.1617 1.00000
12 -11.6941 1.00000
13 -11.4723 1.00000
14 -11.1875 1.00000
15 -11.0567 1.00000
16 -10.7132 1.00000
17 -10.3294 1.00000
18 -10.1497 1.00000
19 -9.4211 1.00000
20 -8.2587 1.00000
21 -7.8287 1.00000
22 -7.6126 1.00000
23 -7.1788 1.00000
24 -6.6614 1.00000
25 -6.4248 1.00000
26 -5.9431 1.00000
27 -4.6440 1.00000
28 -3.3164 -0.00000
29 -0.4915 -0.00000
30 -0.3525 -0.00000
31 -0.2698 -0.00000
32 -0.0895 -0.00000
33 0.0684 -0.00000
34 0.1435 -0.00000
35 0.2468 -0.00000
36 0.2650 -0.00000
37 0.3177 -0.00000
38 0.3735 -0.00000
39 0.4163 -0.00000
40 0.4936 -0.00000
41 0.5103 -0.00000
42 0.5192 -0.00000
43 0.5473 -0.00000
44 0.5641 -0.00000
45 0.5856 -0.00000
46 0.6048 -0.00000
47 0.6463 -0.00000
48 0.6664 -0.00000
49 0.6830 -0.00000
50 0.7163 -0.00000
51 0.7246 -0.00000
52 0.7390 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6933 1.00000
2 -25.4760 1.00000
3 -25.3767 1.00000
4 -20.2457 1.00000
5 -17.3572 1.00000
6 -16.3658 1.00000
7 -16.0931 1.00000
8 -13.5975 1.00000
9 -13.2272 1.00000
10 -12.4631 1.00000
11 -12.1617 1.00000
12 -11.6941 1.00000
13 -11.4723 1.00000
14 -11.1875 1.00000
15 -11.0567 1.00000
16 -10.7132 1.00000
17 -10.3294 1.00000
18 -10.1497 1.00000
19 -9.4211 1.00000
20 -8.2587 1.00000
21 -7.8287 1.00000
22 -7.6126 1.00000
23 -7.1788 1.00000
24 -6.6614 1.00000
25 -6.4248 1.00000
26 -5.9431 1.00000
27 -4.6440 1.00000
28 -3.3164 -0.00000
29 -0.4933 -0.00000
30 -0.3546 -0.00000
31 -0.2723 -0.00000
32 -0.0927 -0.00000
33 0.0664 -0.00000
34 0.0840 -0.00000
35 0.2359 -0.00000
36 0.2490 -0.00000
37 0.3023 -0.00000
38 0.3597 -0.00000
39 0.3939 -0.00000
40 0.4465 -0.00000
41 0.4552 -0.00000
42 0.4765 -0.00000
43 0.4983 -0.00000
44 0.5048 -0.00000
45 0.5473 -0.00000
46 0.5782 -0.00000
47 0.6180 -0.00000
48 0.6554 -0.00000
49 0.6729 -0.00000
50 0.7020 -0.00000
51 0.7109 -0.00000
52 0.7155 -0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.717 27.517 -0.018 0.012 -0.000 -0.033 0.022 -0.000
27.517 38.408 -0.025 0.016 -0.000 -0.046 0.030 -0.001
-0.018 -0.025 4.362 0.002 0.002 8.139 0.003 0.003
0.012 0.016 0.002 4.365 0.000 0.003 8.145 0.001
-0.000 -0.000 0.002 0.000 4.358 0.003 0.001 8.131
-0.033 -0.046 8.139 0.003 0.003 15.194 0.005 0.006
0.022 0.030 0.003 8.145 0.001 0.005 15.206 0.001
-0.000 -0.001 0.003 0.001 8.131 0.006 0.001 15.181
pseudopotential strength for first ion, spin component: 2
19.717 27.517 -0.018 0.012 -0.000 -0.033 0.022 -0.000
27.517 38.408 -0.025 0.016 -0.000 -0.046 0.030 -0.001
-0.018 -0.025 4.362 0.002 0.002 8.139 0.003 0.003
0.012 0.016 0.002 4.365 0.000 0.003 8.145 0.001
-0.000 -0.000 0.002 0.000 4.358 0.003 0.001 8.131
-0.033 -0.046 8.139 0.003 0.003 15.194 0.005 0.006
0.022 0.030 0.003 8.145 0.001 0.005 15.206 0.001
-0.000 -0.001 0.003 0.001 8.131 0.006 0.001 15.181
total augmentation occupancy for first ion, spin component: 1
10.393 -5.408 -3.419 -0.580 -0.393 1.290 0.202 0.158
-5.408 3.105 2.230 0.413 0.253 -0.784 -0.108 -0.098
-3.419 2.230 6.207 -0.955 0.523 -1.983 0.370 -0.179
-0.580 0.413 -0.955 2.220 -0.787 0.357 -0.568 0.289
-0.393 0.253 0.523 -0.787 5.639 -0.180 0.290 -1.834
1.290 -0.784 -1.983 0.357 -0.180 0.676 -0.130 0.068
0.202 -0.108 0.370 -0.568 0.290 -0.130 0.161 -0.106
0.158 -0.098 -0.179 0.289 -1.834 0.068 -0.106 0.622
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
------------------------ 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 1703.57712 2706.66366 511.91791 259.65945 -629.89082 -486.56536
Hartree 2153.89332 3133.11312 1535.88680 137.83922 -514.86427 -387.56400
E(xc) -216.81219 -216.97868 -218.34013 0.16583 -0.27125 0.00359
Local -4408.93132 -6369.30515 -2643.85632 -367.38692 1149.72929 872.32469
n-local -92.86254 -91.04967 -99.75541 3.96516 -3.26967 -2.99408
augment 13.40469 13.42363 16.23320 -1.05500 0.18955 0.74490
Kinetic 860.39460 869.69355 889.35187 -17.22047 5.96335 3.46282
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.6078238 46.5046037 -7.6179386 15.9672775 7.5861796 -0.5874285
in kB 1.8168456 6.2090518 -1.0171074 2.1318675 1.0128671 -0.0784304
external PRESSURE = 2.3362633 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
-----------------------------------------------------------------------------------------------
-.462E+02 -.295E+02 -.738E+02 0.457E+02 0.294E+02 0.722E+02 0.108E+01 0.584E+01 -.218E+01 0.122E-04 -.246E-04 -.778E-05
0.436E+02 -.390E+01 0.110E+03 -.605E+02 -.311E+02 -.117E+03 -.474E+01 -.617E+01 -.343E+01 -.559E-05 -.243E-04 0.167E-05
-.925E+02 -.281E+03 -.538E+01 0.110E+03 0.315E+03 0.133E+02 0.370E+01 0.790E+01 0.230E+01 -.228E-05 -.304E-05 0.132E-05
0.169E+03 0.158E+03 -.114E+03 -.178E+03 -.160E+03 0.118E+03 0.647E+01 0.182E+01 -.201E+01 0.377E-04 0.279E-05 -.179E-04
-.247E+03 -.601E+02 0.391E+02 0.251E+03 0.678E+02 -.408E+02 -.532E+01 -.399E+01 0.152E+01 -.141E-04 -.261E-04 0.160E-05
0.198E+03 -.194E+03 -.253E+02 -.201E+03 0.203E+03 0.260E+02 0.309E+01 -.475E+01 0.387E+00 -.429E-05 0.479E-05 -.291E-05
0.233E+02 0.125E+01 0.829E+02 -.240E+02 -.151E+01 -.840E+02 0.190E+01 0.139E+01 0.324E+01 -.257E-06 -.275E-05 0.566E-06
-.549E+01 -.777E+02 0.367E+02 0.550E+01 0.807E+02 -.388E+02 0.278E+00 -.381E+01 0.238E+01 -.725E-06 0.720E-05 -.233E-05
-.453E+02 -.513E+02 -.490E+02 0.467E+02 0.524E+02 0.513E+02 -.288E+01 -.751E+00 -.332E+01 0.210E-05 0.251E-05 0.369E-05
0.197E+02 0.728E+02 -.465E+02 -.195E+02 -.773E+02 0.491E+02 0.352E+00 0.460E+01 -.296E+01 0.868E-06 -.137E-04 0.104E-04
0.370E+02 -.169E+02 -.736E+02 -.382E+02 0.197E+02 0.764E+02 0.101E+01 -.375E+01 -.325E+01 -.236E-05 0.141E-04 0.139E-04
0.766E+02 0.321E+02 0.259E+02 -.800E+02 -.320E+02 -.290E+02 0.429E+01 -.180E+00 0.314E+01 -.145E-04 0.116E-05 -.125E-04
-.933E+02 0.118E+02 0.429E+01 0.101E+03 -.143E+02 -.427E+01 -.619E+01 0.130E+01 0.419E-01 0.680E-05 -.430E-05 0.297E-06
-.354E+02 -.324E+02 0.696E+02 0.352E+02 0.340E+02 -.727E+02 0.103E+01 -.261E+01 0.403E+01 -.140E-05 0.436E-06 -.474E-05
-.431E+02 -.472E+02 -.524E+02 0.434E+02 0.498E+02 0.552E+02 0.733E+00 -.345E+01 -.356E+01 -.506E-06 0.213E-05 0.520E-05
0.905E+02 -.241E+02 0.222E+01 -.970E+02 0.242E+02 -.250E+01 0.576E+01 -.513E+00 0.297E+00 0.352E-05 0.179E-05 0.651E-07
0.129E+02 -.518E+02 -.692E+02 -.120E+02 0.539E+02 0.728E+02 -.151E+01 -.186E+01 -.430E+01 -.334E-05 0.569E-06 -.399E-05
0.210E+02 -.676E+02 0.439E+02 -.199E+02 0.707E+02 -.468E+02 -.198E+01 -.321E+01 0.338E+01 -.482E-05 -.160E-05 0.398E-05
-.100E+03 0.283E+03 -.159E+02 0.126E+03 -.313E+03 0.515E+01 -.247E+02 0.261E+02 0.111E+02 0.144E-03 0.245E-04 -.747E-04
-.173E+03 0.224E+03 0.317E+02 0.170E+03 -.259E+03 -.352E+02 0.178E+01 0.309E+02 0.412E+01 -.500E-04 -.569E-04 0.132E-05
0.200E+03 0.760E+02 0.600E+02 -.204E+03 -.113E+03 -.685E+02 0.476E+01 0.325E+02 0.841E+01 0.451E-05 0.314E-04 -.151E-04
-----------------------------------------------------------------------------------------------
0.111E+02 -.773E+02 -.192E+02 0.000E+00 -.568E-13 0.568E-13 -.111E+02 0.773E+02 0.193E+02 0.107E-03 -.640E-04 -.981E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.40575 9.61197 10.48739 0.540914 5.757140 -3.782849
6.63661 11.43847 9.41725 -21.698844 -41.119519 -11.032799
7.08704 12.31882 9.63541 20.986245 42.034277 10.248302
4.73590 7.90211 11.33826 -2.788916 0.233885 2.081900
8.90652 10.35998 9.71365 -0.596739 3.738725 -0.137100
4.19932 11.31254 10.30050 0.139802 4.618864 1.043764
6.05023 11.03420 8.43028 1.136576 1.130292 2.149833
7.03053 13.29062 9.01352 0.280233 -0.786072 0.333315
7.82176 12.52230 10.51675 -1.428464 0.417067 -0.980073
4.69902 6.95944 11.92386 0.502201 0.050659 -0.386584
4.52945 8.74093 12.08077 -0.212884 -0.979239 -0.468632
3.84500 7.91785 10.65130 0.879503 -0.093160 0.114555
9.92945 10.09780 9.71173 1.315282 -1.262201 0.059382
8.67948 10.95426 8.75341 0.792481 -0.973379 0.923826
8.75223 11.14156 10.52695 0.990670 -0.827673 -0.743353
3.11802 11.37792 10.24628 -0.700727 -0.365910 0.013722
4.53613 11.74847 11.29812 -0.676451 0.250775 -0.669481
4.62818 12.02569 9.53216 -0.826147 -0.129303 0.410460
5.95547 8.15481 10.75506 0.855404 -3.442065 0.264964
7.97848 9.38531 9.91432 -0.923948 -3.564134 0.584827
4.71724 10.12029 10.17400 1.433811 -4.689028 -0.027979
-----------------------------------------------------------------------------------
total drift: 0.001836 0.000168 0.048666
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -105.1865345195 eV
energy without entropy= -105.1981303302 energy(sigma->0) = -105.19039979
d Force =-0.7825406E+01[-0.216E+02, 0.596E+01] d Energy =-0.4069172E+01-0.376E+01
d Force =-0.1481751E+03[-0.161E+03,-0.136E+03] d Ewald =-0.1453071E+03-0.287E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 4.069172 1 .order 7.825406 -5.959269 21.610082
(g-gl).g = 0.596E+01 g.g = 0.596E+01 gl.gl = 0.000E+00
g(Force) = 0.596E+01 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.41456 (harmonic = 0.21616) maximal distance =0.09803790
next E = -110.758551 (d E = -1.50284)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5450916E+01 (-0.2406437E+02)
number of electron 53.9999931 magnetization -0.0001364
augmentation part 2.3980290 magnetization -0.0003599
free energy = -0.110637443720E+03 energy without entropy= -0.110649040057E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.1557083E+00 (-0.9328952E+00)
number of electron 53.9999929 magnetization -0.0001377
augmentation part 2.4227675 magnetization -0.0001551
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7785
0.7785
free energy = -0.110793151982E+03 energy without entropy= -0.110804747832E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.1527591E+00 (-0.6676432E-01)
number of electron 53.9999930 magnetization -0.0001575
augmentation part 2.4099364 magnetization 0.0000703
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1071
1.1071 1.1071
free energy = -0.110640392900E+03 energy without entropy= -0.110651988737E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.3162475E-01 (-0.1107652E-01)
number of electron 53.9999930 magnetization -0.0001536
augmentation part 2.4072321 magnetization -0.0000540
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4481
2.2153 1.0378 1.0911
free energy = -0.110608768150E+03 energy without entropy= -0.110620363962E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1659763E-01 (-0.7398439E-02)
number of electron 53.9999930 magnetization -0.0001259
augmentation part 2.4030477 magnetization -0.0004289
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3111
2.3021 0.9822 0.9822 0.9778
free energy = -0.110592170522E+03 energy without entropy= -0.110603766360E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1497671E-02 (-0.2496953E-02)
number of electron 53.9999930 magnetization -0.0001078
augmentation part 2.4020138 magnetization -0.0002706
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2239
2.3003 1.1335 1.1335 0.7762 0.7762
free energy = -0.110593668193E+03 energy without entropy= -0.110605264012E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4023994E-03 (-0.2545409E-03)
number of electron 53.9999930 magnetization -0.0000859
augmentation part 2.4035267 magnetization -0.0001668
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2590
2.1896 1.4949 1.4949 0.8785 0.7480 0.7480
free energy = -0.110594070592E+03 energy without entropy= -0.110605666406E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5952091E-03 (-0.8888235E-04)
number of electron 53.9999930 magnetization -0.0000725
augmentation part 2.4042089 magnetization -0.0000794
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2995
2.2570 2.2570 1.1212 1.1212 0.7756 0.7823 0.7823
free energy = -0.110594665801E+03 energy without entropy= -0.110606261613E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.8579973E-03 (-0.4212075E-04)
number of electron 53.9999930 magnetization -0.0000666
augmentation part 2.4036550 magnetization -0.0000474
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
2.5293 2.1642 1.1121 1.1121 0.9911 0.8079 0.8079 0.7726
free energy = -0.110595523798E+03 energy without entropy= -0.110607119610E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.7101874E-03 (-0.1372546E-04)
number of electron 53.9999930 magnetization -0.0000612
augmentation part 2.4036855 magnetization -0.0000451
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2807
2.6136 2.0511 1.3231 1.3231 0.8130 0.8130 0.9963 0.9010 0.6916
free energy = -0.110596233986E+03 energy without entropy= -0.110607829798E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8280740E-03 (-0.1129144E-04)
number of electron 53.9999930 magnetization -0.0000517
augmentation part 2.4034947 magnetization -0.0000439
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3442
2.8260 2.3757 1.5002 1.5002 1.0865 1.0865 0.7935 0.7935 0.8408 0.6389
free energy = -0.110597062060E+03 energy without entropy= -0.110608657872E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9285348E-03 (-0.1088469E-04)
number of electron 53.9999930 magnetization -0.0000430
augmentation part 2.4033348 magnetization -0.0000353
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
4.1438 2.2891 1.6435 1.6435 1.4109 0.9883 0.9883 0.8046 0.8046 0.8140
0.6333
free energy = -0.110597990595E+03 energy without entropy= -0.110609586407E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6375682E-03 (-0.9606966E-05)
number of electron 53.9999930 magnetization -0.0000376
augmentation part 2.4032654 magnetization -0.0000307
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5384
5.1012 2.4241 1.7311 1.7311 1.2299 1.2299 0.8146 0.8146 0.9681 0.9681
0.8196 0.6278
free energy = -0.110598628163E+03 energy without entropy= -0.110610223975E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3144307E-03 (-0.2206777E-05)
number of electron 53.9999930 magnetization -0.0000329
augmentation part 2.4032935 magnetization -0.0000282
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5536
5.4255 2.5501 1.7747 1.7747 1.3949 1.3949 0.9469 0.9469 0.8065 0.8065
0.9056 0.8427 0.6273
free energy = -0.110598942594E+03 energy without entropy= -0.110610538406E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1982745E-03 (-0.6655341E-06)
number of electron 53.9999930 magnetization -0.0000272
augmentation part 2.4032748 magnetization -0.0000246
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6066
6.0025 2.7027 2.2715 1.6198 1.6198 1.2004 1.2004 1.0286 1.0286 0.8066
0.8066 0.8186 0.7599 0.6273
free energy = -0.110599140868E+03 energy without entropy= -0.110610736680E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1632470E-03 (-0.9564909E-06)
number of electron 53.9999930 magnetization -0.0000234
augmentation part 2.4032677 magnetization -0.0000233
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6831
6.9878 3.1140 2.4138 1.7608 1.7608 1.2866 1.2866 0.9712 0.9712 0.8043
0.8043 0.9478 0.8341 0.6271 0.6764
free energy = -0.110599304115E+03 energy without entropy= -0.110610899927E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6629637E-04 (-0.1772809E-06)
number of electron 53.9999930 magnetization -0.0000192
augmentation part 2.4032700 magnetization -0.0000182
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6926
7.2962 3.3596 2.3858 1.8056 1.8056 1.2872 1.2872 1.0492 1.0492 1.0988
0.8070 0.8070 0.8936 0.8647 0.6272 0.6581
free energy = -0.110599370411E+03 energy without entropy= -0.110610966223E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 18) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.5173851E-04 (-0.1113276E-06)
number of electron 53.9999930 magnetization -0.0000157
augmentation part 2.4032768 magnetization -0.0000153
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7596
7.7077 4.0098 2.4421 2.4421 1.6692 1.6692 1.2827 1.2827 0.9822 0.9822
0.8065 0.8065 0.9123 0.8701 0.7800 0.6274 0.6409
free energy = -0.110599422150E+03 energy without entropy= -0.110611017962E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 19) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2911889E-04 (-0.6913695E-07)
number of electron 53.9999930 magnetization -0.0000136
augmentation part 2.4032810 magnetization -0.0000131
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7790
8.0857 4.4924 2.6769 2.3141 1.7637 1.7637 1.2428 1.2428 1.0286 1.0286
0.8074 0.8074 0.9738 0.9738 0.8419 0.7177 0.6263 0.6341
free energy = -0.110599451269E+03 energy without entropy= -0.110611047081E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 20) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1162210E-04 (-0.2235596E-07)
number of electron 53.9999930 magnetization -0.0000112
augmentation part 2.4032769 magnetization -0.0000110
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8070
8.2923 5.0001 2.8334 2.1308 2.1308 1.4523 1.4523 1.3610 1.3610 0.9712
0.9712 0.9974 0.9974 0.8063 0.8063 0.8205 0.6950 0.6265 0.6265
free energy = -0.110599462891E+03 energy without entropy= -0.110611058703E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 21) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.9985796E-05 (-0.1385235E-07)
number of electron 53.9999930 magnetization -0.0000112
augmentation part 2.4032769 magnetization -0.0000110
free energy = -0.110599472877E+03 energy without entropy= -0.110611068689E+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 -94.5037 2 -58.9046 3 -58.5679 4 -59.2708 5 -59.2655
6 -59.2675 7 -42.1644 8 -41.9189 9 -42.0288 10 -41.6108
11 -41.7146 12 -41.4082 13 -41.8844 14 -41.5611 15 -41.9384
16 -41.8236 17 -41.7839 18 -41.6617 19 -80.3088 20 -80.2682
21 -80.0741
E-fermi : -5.2245 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 -25.3048 1.00000
2 -24.6663 1.00000
3 -24.2997 1.00000
4 -19.4735 1.00000
5 -16.7774 1.00000
6 -16.3846 1.00000
7 -16.1543 1.00000
8 -14.1239 1.00000
9 -13.0812 1.00000
10 -12.0049 1.00000
11 -11.5711 1.00000
12 -11.3464 1.00000
13 -11.0368 1.00000
14 -10.6907 1.00000
15 -10.5601 1.00000
16 -10.2486 1.00000
17 -9.8708 1.00000
18 -9.6704 1.00000
19 -9.5153 1.00000
20 -8.7750 1.00000
21 -7.5138 1.00000
22 -7.1641 1.00000
23 -6.9537 1.00000
24 -6.5410 1.00000
25 -6.3730 1.00000
26 -6.1502 1.00000
27 -5.3929 1.00000
28 -4.2575 -0.00000
29 -0.9645 -0.00000
30 -0.4748 -0.00000
31 -0.3022 -0.00000
32 -0.1423 -0.00000
33 -0.0008 -0.00000
34 0.1028 0.00000
35 0.2195 0.00000
36 0.2484 0.00000
37 0.3014 0.00000
38 0.3765 0.00000
39 0.4449 0.00000
40 0.4558 0.00000
41 0.4602 0.00000
42 0.4851 0.00000
43 0.4987 0.00000
44 0.5094 0.00000
45 0.5454 0.00000
46 0.5612 0.00000
47 0.5836 0.00000
48 0.6276 0.00000
49 0.6636 0.00000
50 0.6806 0.00000
51 0.7036 0.00000
52 0.7228 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3048 1.00000
2 -24.6663 1.00000
3 -24.2997 1.00000
4 -19.4735 1.00000
5 -16.7774 1.00000
6 -16.3846 1.00000
7 -16.1543 1.00000
8 -14.1239 1.00000
9 -13.0812 1.00000
10 -12.0049 1.00000
11 -11.5711 1.00000
12 -11.3464 1.00000
13 -11.0368 1.00000
14 -10.6907 1.00000
15 -10.5601 1.00000
16 -10.2486 1.00000
17 -9.8708 1.00000
18 -9.6704 1.00000
19 -9.5153 1.00000
20 -8.7750 1.00000
21 -7.5138 1.00000
22 -7.1641 1.00000
23 -6.9537 1.00000
24 -6.5410 1.00000
25 -6.3730 1.00000
26 -6.1502 1.00000
27 -5.3929 1.00000
28 -4.2575 -0.00000
29 -0.9645 -0.00000
30 -0.4750 -0.00000
31 -0.3024 -0.00000
32 -0.1425 -0.00000
33 -0.0012 -0.00000
34 0.1018 0.00000
35 0.2188 0.00000
36 0.2473 0.00000
37 0.3007 0.00000
38 0.3759 0.00000
39 0.4438 0.00000
40 0.4548 0.00000
41 0.4593 0.00000
42 0.4843 0.00000
43 0.4978 0.00000
44 0.5084 0.00000
45 0.5446 0.00000
46 0.5599 0.00000
47 0.5828 0.00000
48 0.6268 0.00000
49 0.6627 0.00000
50 0.6795 0.00000
51 0.7027 0.00000
52 0.7219 0.00000
--------------------------------------------------------------------------------------------------------
soft 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 0.001 0.027 0.003 0.001 0.051 0.005
27.483 38.360 0.001 0.038 0.003 0.001 0.070 0.006
0.001 0.001 4.351 0.002 0.000 8.118 0.004 0.001
0.027 0.038 0.002 4.358 0.001 0.004 8.131 0.001
0.003 0.003 0.000 0.001 4.350 0.001 0.001 8.117
0.001 0.001 8.118 0.004 0.001 15.157 0.008 0.001
0.051 0.070 0.004 8.131 0.001 0.008 15.181 0.002
0.005 0.006 0.001 0.001 8.117 0.001 0.002 15.155
pseudopotential strength for first ion, spin component: 2
19.693 27.483 0.001 0.027 0.003 0.001 0.051 0.005
27.483 38.360 0.001 0.038 0.003 0.001 0.070 0.006
0.001 0.001 4.351 0.002 0.000 8.118 0.004 0.001
0.027 0.038 0.002 4.358 0.001 0.004 8.131 0.001
0.003 0.003 0.000 0.001 4.350 0.001 0.001 8.117
0.001 0.001 8.118 0.004 0.001 15.157 0.008 0.001
0.051 0.070 0.004 8.131 0.001 0.008 15.181 0.002
0.005 0.006 0.001 0.001 8.117 0.001 0.002 15.155
total augmentation occupancy for first ion, spin component: 1
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-1.456 1.061 4.710 -0.588 0.071 -1.403 0.211 -0.010
-1.582 0.991 -0.588 2.154 -0.424 0.197 -0.545 0.150
-0.358 0.248 0.071 -0.424 4.617 -0.012 0.152 -1.439
0.572 -0.368 -1.403 0.197 -0.012 0.450 -0.064 0.003
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0.142 -0.088 -0.010 0.150 -1.439 0.003 -0.053 0.475
total augmentation occupancy for first ion, spin component: 2
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0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
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0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
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0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
------------------------ 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 1630.55209 2635.49072 568.27025 234.26817 -599.47343 -462.67288
Hartree 2113.93480 3115.13803 1525.83345 147.04627 -491.68182 -384.03882
E(xc) -214.53040 -214.59840 -215.94806 0.16356 -0.23478 -0.00847
Local -4305.25065 -6305.58029 -2676.16976 -366.78076 1092.41202 845.15710
n-local -90.30254 -87.78085 -94.78809 2.70207 -2.49969 -2.84331
augment 13.40282 13.31643 15.20717 -0.71556 0.06336 0.73997
Kinetic 855.24080 851.40951 868.52672 -17.50928 0.52568 1.89292
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.9910625 8.3393013 -8.1241682 -0.8255217 -0.8886636 -1.7734983
in kB 0.5328658 1.1134200 -1.0846965 -0.1102193 -0.1186497 -0.2367882
external PRESSURE = 0.1871964 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
-----------------------------------------------------------------------------------------------
-.510E+02 -.304E+02 -.135E+03 0.504E+02 0.306E+02 0.127E+03 -.128E-01 -.178E+01 0.265E+01 -.530E-05 -.164E-04 -.299E-04
0.263E+02 -.418E+02 0.105E+03 -.280E+02 0.373E+02 -.105E+03 -.900E+00 0.404E+00 -.508E+00 -.733E-04 -.112E-03 0.225E-05
-.775E+02 -.241E+03 0.776E+01 0.803E+02 0.246E+03 -.722E+01 -.444E+00 0.174E+01 0.903E+00 0.214E-04 0.417E-04 0.199E-04
0.155E+03 0.149E+03 -.117E+03 -.161E+03 -.150E+03 0.119E+03 0.592E+01 0.116E+01 -.200E+01 0.394E-04 0.181E-04 -.121E-04
-.233E+03 -.573E+02 0.335E+02 0.237E+03 0.625E+02 -.350E+02 -.389E+01 -.505E+01 0.164E+01 -.264E-04 -.456E-04 0.211E-05
0.182E+03 -.176E+03 -.264E+02 -.184E+03 0.182E+03 0.265E+02 0.213E+01 -.536E+01 0.249E+00 -.129E-04 -.337E-06 -.116E-04
0.232E+02 -.229E+01 0.866E+02 -.251E+02 0.142E+01 -.898E+02 0.218E+01 0.123E+01 0.440E+01 -.119E-04 -.103E-04 0.101E-04
-.186E+01 -.768E+02 0.376E+02 0.156E+01 0.806E+02 -.405E+02 0.732E+00 -.433E+01 0.285E+01 -.152E-05 0.218E-04 -.200E-05
-.446E+02 -.490E+02 -.503E+02 0.466E+02 0.502E+02 0.536E+02 -.322E+01 -.584E+00 -.397E+01 0.835E-05 0.719E-05 0.988E-05
0.185E+02 0.731E+02 -.465E+02 -.182E+02 -.781E+02 0.493E+02 0.155E+00 0.484E+01 -.293E+01 -.291E-05 -.217E-04 0.292E-04
0.348E+02 -.181E+02 -.742E+02 -.360E+02 0.217E+02 0.776E+02 0.884E+00 -.408E+01 -.348E+01 -.107E-04 0.325E-04 0.337E-04
0.766E+02 0.328E+02 0.267E+02 -.807E+02 -.327E+02 -.303E+02 0.434E+01 -.127E+00 0.356E+01 -.382E-04 0.782E-05 -.235E-04
-.917E+02 0.129E+02 0.403E+01 0.982E+02 -.153E+02 -.395E+01 -.581E+01 0.157E+01 0.377E-01 -.650E-05 -.419E-05 0.223E-05
-.346E+02 -.321E+02 0.713E+02 0.340E+02 0.343E+02 -.755E+02 0.116E+01 -.270E+01 0.463E+01 -.617E-06 -.119E-04 0.142E-04
-.425E+02 -.460E+02 -.540E+02 0.425E+02 0.491E+02 0.576E+02 0.748E+00 -.360E+01 -.400E+01 0.891E-06 -.896E-05 -.495E-05
0.895E+02 -.231E+02 0.227E+01 -.958E+02 0.231E+02 -.257E+01 0.578E+01 -.292E+00 0.345E+00 0.399E-04 -.149E-05 0.271E-05
0.129E+02 -.505E+02 -.699E+02 -.117E+02 0.527E+02 0.745E+02 -.156E+01 -.193E+01 -.481E+01 -.174E-04 -.149E-04 -.380E-04
0.201E+02 -.673E+02 0.447E+02 -.185E+02 0.707E+02 -.482E+02 -.215E+01 -.336E+01 0.378E+01 -.218E-04 -.281E-04 0.301E-04
-.926E+02 0.284E+03 -.900E+00 0.116E+03 -.307E+03 -.153E+02 -.236E+02 0.237E+02 0.176E+02 0.248E-03 -.966E-04 -.288E-03
-.182E+03 0.226E+03 0.424E+02 0.180E+03 -.260E+03 -.492E+02 0.192E+01 0.342E+02 0.779E+01 0.367E-04 -.359E-04 -.392E-04
0.220E+03 0.664E+02 0.717E+02 -.228E+03 -.983E+02 -.825E+02 0.767E+01 0.324E+02 0.117E+02 -.582E-04 0.247E-03 -.441E-04
-----------------------------------------------------------------------------------------------
0.801E+01 -.682E+02 -.405E+02 0.568E-13 -.142E-12 0.142E-13 -.801E+01 0.682E+02 0.405E+02 0.107E-03 -.317E-04 -.337E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.43006 9.75773 10.61261 -0.643508 -1.632768 -4.706688
6.56681 11.30002 9.40650 -2.587066 -4.147579 -1.351902
7.15577 12.37375 9.64264 2.386197 6.505394 1.443239
4.70061 7.91249 11.35690 -0.160199 0.039108 0.382191
8.89041 10.41860 9.70666 -0.073367 0.174098 0.142346
4.21419 11.34771 10.30480 0.053285 0.534649 0.328058
6.05972 11.03807 8.42227 0.309459 0.358438 1.252145
7.01845 13.29004 9.02156 0.433450 -0.458119 -0.032513
7.84486 12.50085 10.52451 -1.175239 0.562367 -0.669016
4.69066 6.97061 11.91986 0.389936 -0.211418 -0.076685
4.53877 8.74407 12.07536 -0.306960 -0.512988 -0.106556
3.84860 7.91833 10.65404 0.289187 -0.042641 0.014302
9.92004 10.11218 9.70768 0.715584 -0.820854 0.119238
8.66841 10.95763 8.75696 0.577618 -0.500331 0.391354
8.73402 11.14966 10.52677 0.795536 -0.532791 -0.371035
3.13006 11.38474 10.24477 -0.517681 -0.290684 0.046996
4.53688 11.73875 11.29177 -0.320478 0.278957 -0.240589
4.63854 12.02021 9.53270 -0.559212 0.016066 0.198105
5.96908 8.11792 10.68627 0.235170 0.232740 1.419485
7.97087 9.32868 9.88500 -0.111724 -0.126945 0.910210
4.71500 10.03333 10.14137 0.270013 0.575299 0.907315
-----------------------------------------------------------------------------------
total drift: 0.007575 -0.001136 0.001960
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -110.5994728768 eV
energy without entropy= -110.6110686887 energy(sigma->0) = -110.60333815
d Force = 0.6414372E+01[ 0.177E+00, 0.127E+02] d Energy = 0.5412938E+01 0.100E+01
d Force = 0.8858039E+02[ 0.832E+02, 0.940E+02] d Ewald = 0.8784557E+02 0.735E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5387911E+00 (-0.1884789E+02)
number of electron 54.0000008 magnetization -0.0000086
augmentation part 2.5214833 magnetization -0.0000116
free energy = -0.111138254012E+03 energy without entropy= -0.111149849833E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.3920656E+00 (-0.5628796E+00)
number of electron 54.0000008 magnetization -0.0000086
augmentation part 2.5589471 magnetization -0.0000009
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9961
0.9961
free energy = -0.111530319620E+03 energy without entropy= -0.111541915431E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.8791535E-01 (-0.3409997E-01)
number of electron 54.0000008 magnetization -0.0000084
augmentation part 2.5214923 magnetization -0.0000022
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2060
1.0442 1.3677
free energy = -0.111442404274E+03 energy without entropy= -0.111454000084E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.2144456E-01 (-0.7121931E-02)
number of electron 54.0000008 magnetization -0.0000080
augmentation part 2.5219348 magnetization -0.0000045
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3217
1.9906 0.9872 0.9872
free energy = -0.111420959717E+03 energy without entropy= -0.111432555529E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) : 0.4972748E-02 (-0.2241519E-02)
number of electron 54.0000008 magnetization -0.0000076
augmentation part 2.5234819 magnetization -0.0000046
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3326
2.3007 1.0621 1.0621 0.9058
free energy = -0.111415986969E+03 energy without entropy= -0.111427582780E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.5120361E-03 (-0.6400015E-03)
number of electron 54.0000008 magnetization -0.0000071
augmentation part 2.5230619 magnetization -0.0000052
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3473
2.2730 0.9995 0.9995 1.2322 1.2322
free energy = -0.111415474933E+03 energy without entropy= -0.111427070744E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1206386E-03 (-0.1134095E-03)
number of electron 54.0000009 magnetization -0.0000063
augmentation part 2.5228971 magnetization -0.0000046
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4333
2.6523 2.0029 1.1624 0.8914 0.9455 0.9455
free energy = -0.111415595572E+03 energy without entropy= -0.111427191383E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6914427E-03 (-0.6462284E-04)
number of electron 54.0000009 magnetization -0.0000058
augmentation part 2.5227281 magnetization -0.0000050
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3968
2.7524 2.1268 0.9476 0.9669 0.9669 1.0085 1.0085
free energy = -0.111416287014E+03 energy without entropy= -0.111427882826E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.8685014E-03 (-0.4691910E-04)
number of electron 54.0000008 magnetization -0.0000049
augmentation part 2.5233078 magnetization -0.0000041
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3837
2.9120 2.1331 1.0274 1.0274 1.1210 1.1210 0.8640 0.8640
free energy = -0.111417155516E+03 energy without entropy= -0.111428751327E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1373290E-02 (-0.2323031E-04)
number of electron 54.0000009 magnetization -0.0000039
augmentation part 2.5235216 magnetization -0.0000037
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5937
3.9036 2.5754 1.9132 1.0191 1.0191 1.1459 0.9030 0.9317 0.9317
free energy = -0.111418528806E+03 energy without entropy= -0.111430124618E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1252602E-02 (-0.2009176E-04)
number of electron 54.0000009 magnetization -0.0000034
augmentation part 2.5234718 magnetization -0.0000032
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6202
4.6232 2.6721 1.8452 1.0087 1.0087 1.1196 1.1196 0.9781 0.9781 0.8492
free energy = -0.111419781408E+03 energy without entropy= -0.111431377220E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 12) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.5334860E-03 (-0.6969306E-05)
number of electron 54.0000009 magnetization -0.0000030
augmentation part 2.5233491 magnetization -0.0000030
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5738
4.8591 2.6859 1.8482 1.2035 1.2035 1.0314 1.0314 0.9385 0.9385 0.7857
0.7857
free energy = -0.111420314894E+03 energy without entropy= -0.111431910706E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 13) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3321588E-03 (-0.9788342E-06)
number of electron 54.0000009 magnetization -0.0000024
augmentation part 2.5233412 magnetization -0.0000022
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6819
5.4871 2.8345 2.2528 1.4625 1.4625 0.9640 0.9640 1.1248 1.1248 0.9144
0.9144 0.6773
free energy = -0.111420647053E+03 energy without entropy= -0.111432242865E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 14) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4629609E-03 (-0.3591485E-05)
number of electron 54.0000009 magnetization -0.0000022
augmentation part 2.5233461 magnetization -0.0000022
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6854
6.3302 2.8849 2.3747 1.3963 1.3963 1.1385 1.1385 0.9633 0.9633 0.9012
0.9012 0.8907 0.6305
free energy = -0.111421110014E+03 energy without entropy= -0.111432705826E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8177194E-04 (-0.1768906E-06)
number of electron 54.0000009 magnetization -0.0000016
augmentation part 2.5233492 magnetization -0.0000016
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7856
6.9703 2.9061 2.4813 2.0472 1.4379 1.4379 0.9822 0.9822 1.1504 1.1504
0.9498 0.9498 0.9257 0.6272
free energy = -0.111421191786E+03 energy without entropy= -0.111432787598E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 16) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1878643E-03 (-0.8052483E-06)
number of electron 54.0000009 magnetization -0.0000014
augmentation part 2.5233607 magnetization -0.0000013
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7908
7.1329 3.7727 2.6111 2.0327 1.4149 1.4149 0.9766 0.9766 1.0869 1.0869
0.9752 0.9752 0.8898 0.8898 0.6264
free energy = -0.111421379650E+03 energy without entropy= -0.111432975462E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 17) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4659375E-04 (-0.1601727E-06)
number of electron 54.0000009 magnetization -0.0000012
augmentation part 2.5233646 magnetization -0.0000012
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8066
7.5166 4.0537 2.6665 1.9950 1.3920 1.3920 1.2239 1.2239 0.9944 0.9944
1.0533 1.0533 0.9211 0.8999 0.8999 0.6258
free energy = -0.111421426244E+03 energy without entropy= -0.111433022056E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 18) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4221884E-04 (-0.1117792E-06)
number of electron 54.0000009 magnetization -0.0000009
augmentation part 2.5233587 magnetization -0.0000008
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8497
8.0180 4.4955 2.7156 2.2326 1.6587 1.3140 1.3140 1.2099 1.2099 0.9840
0.9840 1.0619 0.9348 0.9348 0.9357 0.8169 0.6253
free energy = -0.111421468463E+03 energy without entropy= -0.111433064274E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 19) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3222788E-04 (-0.6509993E-07)
number of electron 54.0000009 magnetization -0.0000008
augmentation part 2.5233571 magnetization -0.0000009
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8596
8.2026 4.9531 2.6652 2.6652 1.7891 1.2791 1.2791 1.2169 1.2169 0.9919
0.9919 1.0657 1.0657 0.9358 0.9358 0.9229 0.6249 0.6712
free energy = -0.111421500691E+03 energy without entropy= -0.111433096502E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 20) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1135457E-04 (-0.2150829E-07)
number of electron 54.0000009 magnetization -0.0000006
augmentation part 2.5233592 magnetization -0.0000006
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9145
8.4632 5.3794 3.0047 2.6947 1.3378 1.3378 1.7850 1.7342 0.9863 0.9863
1.1661 1.1661 1.2586 0.9315 0.9315 1.0165 0.9274 0.6237 0.6442
free energy = -0.111421512045E+03 energy without entropy= -0.111433107857E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 21) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.1243509E-04 (-0.1847781E-07)
number of electron 54.0000009 magnetization -0.0000005
augmentation part 2.5233622 magnetization -0.0000006
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9555
8.6952 5.8791 3.6575 2.6053 2.3170 1.3383 1.3383 1.5090 1.5090 0.9893
0.9893 1.1523 1.1523 0.9506 0.9506 0.9497 0.9497 0.9152 0.6237 0.6389
free energy = -0.111421524480E+03 energy without entropy= -0.111433120292E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 22) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4796034E-05 (-0.7709755E-08)
number of electron 54.0000009 magnetization -0.0000005
augmentation part 2.5233622 magnetization -0.0000006
free energy = -0.111421529276E+03 energy without entropy= -0.111433125088E+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 -94.5904 2 -58.2712 3 -58.0757 4 -59.7499 5 -59.3231
6 -59.1142 7 -42.1385 8 -42.1607 9 -42.2415 10 -41.8623
11 -41.7867 12 -41.6761 13 -41.8096 14 -41.2906 15 -41.6723
16 -41.4683 17 -41.3111 18 -41.1683 19 -81.3684 20 -80.5472
21 -80.0970
E-fermi : -4.8070 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 -26.6441 1.00000
2 -25.4186 1.00000
3 -25.3116 1.00000
4 -18.5724 1.00000
5 -17.4484 1.00000
6 -16.4437 1.00000
7 -16.2347 1.00000
8 -14.2714 1.00000
9 -13.3881 1.00000
10 -12.3658 1.00000
11 -12.0461 1.00000
12 -11.4835 1.00000
13 -11.3427 1.00000
14 -11.0573 1.00000
15 -10.7673 1.00000
16 -10.6245 1.00000
17 -10.2092 1.00000
18 -10.1348 1.00000
19 -9.5782 1.00000
20 -8.4258 1.00000
21 -7.7406 1.00000
22 -7.7185 1.00000
23 -6.8550 1.00000
24 -6.6656 1.00000
25 -6.2429 1.00000
26 -5.7345 1.00000
27 -4.9753 1.00000
28 -2.8688 -0.00000
29 -0.9928 -0.00000
30 -0.3693 -0.00000
31 -0.2838 -0.00000
32 -0.1765 -0.00000
33 -0.0197 -0.00000
34 0.1025 -0.00000
35 0.2311 -0.00000
36 0.2843 -0.00000
37 0.2984 -0.00000
38 0.3299 -0.00000
39 0.4192 -0.00000
40 0.4667 -0.00000
41 0.4754 -0.00000
42 0.4907 -0.00000
43 0.5102 -0.00000
44 0.5150 -0.00000
45 0.5292 0.00000
46 0.5659 0.00000
47 0.6055 0.00000
48 0.6505 0.00000
49 0.6705 0.00000
50 0.6966 0.00000
51 0.7094 0.00000
52 0.7659 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6441 1.00000
2 -25.4186 1.00000
3 -25.3116 1.00000
4 -18.5724 1.00000
5 -17.4484 1.00000
6 -16.4437 1.00000
7 -16.2347 1.00000
8 -14.2714 1.00000
9 -13.3881 1.00000
10 -12.3658 1.00000
11 -12.0461 1.00000
12 -11.4835 1.00000
13 -11.3427 1.00000
14 -11.0573 1.00000
15 -10.7673 1.00000
16 -10.6245 1.00000
17 -10.2092 1.00000
18 -10.1348 1.00000
19 -9.5782 1.00000
20 -8.4258 1.00000
21 -7.7406 1.00000
22 -7.7185 1.00000
23 -6.8550 1.00000
24 -6.6656 1.00000
25 -6.2429 1.00000
26 -5.7345 1.00000
27 -4.9753 1.00000
28 -2.8688 -0.00000
29 -0.9928 -0.00000
30 -0.3693 -0.00000
31 -0.2838 -0.00000
32 -0.1765 -0.00000
33 -0.0197 -0.00000
34 0.1024 -0.00000
35 0.2310 -0.00000
36 0.2842 -0.00000
37 0.2983 -0.00000
38 0.3298 -0.00000
39 0.4191 -0.00000
40 0.4666 -0.00000
41 0.4753 -0.00000
42 0.4906 -0.00000
43 0.5101 -0.00000
44 0.5149 -0.00000
45 0.5290 0.00000
46 0.5658 0.00000
47 0.6054 0.00000
48 0.6504 0.00000
49 0.6704 0.00000
50 0.6965 0.00000
51 0.7092 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
19.723 27.525 -0.020 0.016 -0.001 -0.037 0.030 -0.002
27.525 38.419 -0.028 0.022 -0.001 -0.051 0.041 -0.002
-0.020 -0.028 4.363 0.002 0.001 8.140 0.005 0.002
0.016 0.022 0.002 4.368 0.001 0.005 8.149 0.001
-0.001 -0.001 0.001 0.001 4.360 0.002 0.001 8.135
-0.037 -0.051 8.140 0.005 0.002 15.197 0.008 0.004
0.030 0.041 0.005 8.149 0.001 0.008 15.214 0.002
-0.002 -0.002 0.002 0.001 8.135 0.004 0.002 15.189
pseudopotential strength for first ion, spin component: 2
19.723 27.525 -0.020 0.016 -0.001 -0.037 0.030 -0.002
27.525 38.419 -0.028 0.022 -0.001 -0.051 0.041 -0.002
-0.020 -0.028 4.363 0.002 0.001 8.140 0.005 0.002
0.016 0.022 0.002 4.368 0.001 0.005 8.149 0.001
-0.001 -0.001 0.001 0.001 4.360 0.002 0.001 8.135
-0.037 -0.051 8.140 0.005 0.002 15.197 0.008 0.004
0.030 0.041 0.005 8.149 0.001 0.008 15.214 0.002
-0.002 -0.002 0.002 0.001 8.135 0.004 0.002 15.189
total augmentation occupancy for first ion, spin component: 1
10.949 -5.677 -2.951 -0.294 -0.190 1.139 0.108 0.079
-5.677 3.181 1.944 0.189 0.140 -0.707 -0.048 -0.054
-2.951 1.944 6.354 -1.357 0.333 -2.028 0.495 -0.106
-0.294 0.189 -1.357 2.394 -0.882 0.484 -0.628 0.321
-0.190 0.140 0.333 -0.882 6.169 -0.107 0.322 -2.030
1.139 -0.707 -2.028 0.484 -0.107 0.686 -0.175 0.040
0.108 -0.048 0.495 -0.628 0.322 -0.175 0.180 -0.118
0.079 -0.054 -0.106 0.321 -2.030 0.040 -0.118 0.694
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
------------------------ 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 1687.35385 2653.21548 532.19965 219.84803 -665.77438 -490.51278
Hartree 2136.33509 3126.02989 1520.74547 137.35909 -520.00424 -390.93777
E(xc) -216.02615 -216.25929 -217.51168 0.09872 -0.28118 -0.01025
Local -4377.61898 -6336.00787 -2637.04141 -345.25108 1183.06705 878.26640
n-local -91.59587 -90.23678 -100.94165 3.86311 -3.86952 -4.28453
augment 13.91619 14.34752 16.51113 -0.67849 0.42224 0.85032
Kinetic 853.05494 859.58883 882.53786 -17.61360 4.57212 4.47533
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 6.3632174 11.6219263 -2.5564691 -2.3742167 -1.8679146 -2.1532890
in kB 0.8495836 1.5516989 -0.3413264 -0.3169930 -0.2493942 -0.2874959
external PRESSURE = 0.6866520 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
-----------------------------------------------------------------------------------------------
-.403E+02 -.179E+02 -.513E+02 0.404E+02 0.191E+02 0.481E+02 -.336E-01 0.465E+01 -.600E+00 -.212E-04 0.767E-04 -.526E-05
0.117E+02 -.580E+02 0.103E+03 -.992E+01 0.559E+02 -.999E+02 -.101E+01 0.219E+01 -.158E+01 -.110E-04 -.129E-04 0.130E-04
-.649E+02 -.225E+03 0.953E+00 0.649E+02 0.224E+03 -.134E+01 -.148E+01 -.159E+01 -.210E+00 0.190E-04 0.110E-04 0.190E-04
0.168E+03 0.157E+03 -.113E+03 -.177E+03 -.158E+03 0.117E+03 0.668E+01 0.155E+01 -.223E+01 -.113E-03 -.213E-04 0.556E-04
-.241E+03 -.595E+02 0.386E+02 0.246E+03 0.666E+02 -.406E+02 -.466E+01 -.512E+01 0.185E+01 -.209E-05 0.367E-04 0.239E-05
0.195E+03 -.191E+03 -.256E+02 -.198E+03 0.201E+03 0.260E+02 0.251E+01 -.562E+01 0.313E+00 0.429E-04 -.815E-04 0.307E-06
0.240E+02 -.156E+01 0.875E+02 -.269E+02 0.626E+00 -.927E+02 0.258E+01 0.157E+01 0.484E+01 -.451E-05 -.774E-06 -.428E-05
-.241E+01 -.770E+02 0.434E+02 0.167E+01 0.838E+02 -.487E+02 0.837E+00 -.489E+01 0.414E+01 0.289E-05 -.445E-05 0.101E-05
-.463E+02 -.457E+02 -.530E+02 0.506E+02 0.467E+02 0.592E+02 -.388E+01 -.204E+00 -.494E+01 0.177E-05 -.209E-05 0.953E-06
0.191E+02 0.735E+02 -.461E+02 -.189E+02 -.781E+02 0.487E+02 0.238E+00 0.470E+01 -.291E+01 -.106E-04 -.290E-04 0.147E-04
0.373E+02 -.177E+02 -.740E+02 -.387E+02 0.211E+02 0.773E+02 0.105E+01 -.400E+01 -.344E+01 -.134E-04 0.232E-04 0.172E-04
0.764E+02 0.323E+02 0.268E+02 -.800E+02 -.323E+02 -.300E+02 0.431E+01 -.164E+00 0.328E+01 -.280E-04 -.239E-05 -.111E-04
-.913E+02 0.126E+02 0.431E+01 0.973E+02 -.149E+02 -.426E+01 -.570E+01 0.136E+01 0.551E-01 -.111E-04 0.946E-05 -.366E-06
-.348E+02 -.327E+02 0.700E+02 0.342E+02 0.348E+02 -.737E+02 0.104E+01 -.276E+01 0.436E+01 0.197E-05 -.142E-05 0.794E-05
-.425E+02 -.478E+02 -.528E+02 0.425E+02 0.512E+02 0.563E+02 0.692E+00 -.372E+01 -.389E+01 -.845E-06 -.316E-05 -.722E-05
0.899E+02 -.228E+02 0.256E+01 -.957E+02 0.228E+02 -.282E+01 0.556E+01 -.357E+00 0.337E+00 0.271E-04 -.650E-05 0.249E-05
0.125E+02 -.522E+02 -.700E+02 -.115E+02 0.546E+02 0.743E+02 -.159E+01 -.198E+01 -.461E+01 -.206E-05 -.163E-04 -.196E-04
0.206E+02 -.680E+02 0.447E+02 -.192E+02 0.714E+02 -.480E+02 -.205E+01 -.334E+01 0.362E+01 -.416E-05 -.212E-04 0.155E-04
-.101E+03 0.281E+03 -.275E+02 0.126E+03 -.311E+03 0.204E+02 -.251E+02 0.265E+02 0.749E+01 0.118E-03 0.113E-03 -.306E-04
-.182E+03 0.220E+03 0.252E+02 0.184E+03 -.253E+03 -.277E+02 -.102E+01 0.307E+02 0.316E+01 0.448E-04 0.135E-03 0.305E-04
0.207E+03 0.709E+02 0.505E+02 -.212E+03 -.106E+03 -.574E+02 0.605E+01 0.305E+02 0.714E+01 -.849E-04 0.175E-03 0.526E-04
-----------------------------------------------------------------------------------------------
0.150E+02 -.700E+02 -.161E+02 0.853E-13 -.114E-12 0.355E-13 -.150E+02 0.700E+02 0.162E+02 -.490E-04 0.376E-03 0.155E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39468 9.59857 10.39729 0.125690 5.757914 -3.772632
6.56290 11.31567 9.38322 0.806598 0.053512 1.273901
7.15579 12.48313 9.67100 -1.463766 -1.834089 -0.603316
4.72593 7.90485 11.35060 -2.129411 -0.052558 1.591789
8.90196 10.37435 9.71581 0.388480 2.020777 -0.230746
4.20318 11.33139 10.30906 -0.557070 3.545679 0.675787
6.05925 11.04340 8.45866 -0.302038 0.631612 -0.393852
7.03873 13.27962 9.01415 0.105020 1.853550 -1.223093
7.79784 12.53193 10.50219 0.425147 0.811694 1.220774
4.70684 6.95636 11.92134 0.398364 0.021659 -0.306783
4.52378 8.72928 12.07730 -0.301495 -0.604907 -0.132599
3.85251 7.91692 10.65212 0.726015 -0.093596 0.048286
9.94482 10.08078 9.71386 0.364274 -0.954872 0.109784
8.69129 10.94295 8.76334 0.495222 -0.703706 0.630182
8.76797 11.13030 10.51810 0.735392 -0.331265 -0.320957
3.10781 11.37219 10.24714 -0.283955 -0.358520 0.080486
4.52864 11.75341 11.29129 -0.509496 0.440587 -0.293690
4.61668 12.02512 9.53696 -0.631294 0.049640 0.300173
5.96344 8.15391 10.77682 0.698372 -2.991890 0.433319
7.97449 9.37241 9.93086 0.166253 -3.038746 0.655881
4.72327 10.11880 10.18989 0.743698 -4.222474 0.257306
-----------------------------------------------------------------------------------
total drift: -0.003668 0.005996 0.028198
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.4215292763 eV
energy without entropy= -111.4331250879 energy(sigma->0) = -111.42539455
d Force = 0.8137152E+00[-0.957E+00, 0.258E+01] d Energy = 0.8220564E+00-0.834E-02
d Force =-0.3752018E+02[-0.269E+02,-0.481E+02] d Ewald =-0.3845601E+02 0.936E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.822056 1 .order -0.813715 -2.584465 0.957035
(g-gl).g = 0.584E+01 g.g = 0.554E+01 gl.gl = 0.596E+01
g(Force) = 0.554E+01 g(Stress)= 0.000E+00 ortho =-0.303E+00
gamma = 0.98031
trial = 0.49301
opt step = 0.36115 (harmonic = 0.35978) maximal distance =0.08012503
next E = -111.549357 (d E = -0.94988)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1165327E+00 (-0.1363555E+01)
number of electron 53.9999980 magnetization -0.0000004
augmentation part 2.4946626 magnetization -0.0000004
free energy = -0.111538057222E+03 energy without entropy= -0.111549653033E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1890320E-01 (-0.3472422E-01)
number of electron 53.9999981 magnetization -0.0000004
augmentation part 2.4925713 magnetization -0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0056
1.0056
free energy = -0.111556960425E+03 energy without entropy= -0.111568556236E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.4729662E-02 (-0.1339167E-02)
number of electron 53.9999981 magnetization -0.0000003
augmentation part 2.4949760 magnetization -0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4842
1.0491 1.9193
free energy = -0.111552230763E+03 energy without entropy= -0.111563826574E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1458670E-02 (-0.8215978E-03)
number of electron 53.9999980 magnetization -0.0000003
augmentation part 2.4932179 magnetization -0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3997
2.2912 0.9539 0.9539
free energy = -0.111550772093E+03 energy without entropy= -0.111562367904E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.1194374E-04 (-0.2472406E-03)
number of electron 53.9999980 magnetization -0.0000003
augmentation part 2.4935871 magnetization -0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3016
2.3553 1.0511 1.0511 0.7489
free energy = -0.111550784037E+03 energy without entropy= -0.111562379848E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6911668E-04 (-0.2979382E-04)
number of electron 53.9999980 magnetization -0.0000002
augmentation part 2.4940358 magnetization -0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3423
2.3213 1.2779 1.0002 1.0560 1.0560
free energy = -0.111550853153E+03 energy without entropy= -0.111562448964E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1620105E-03 (-0.9841680E-05)
number of electron 53.9999980 magnetization -0.0000002
augmentation part 2.4937771 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4300
2.7185 2.0321 1.0393 0.8966 0.9466 0.9466
free energy = -0.111551015164E+03 energy without entropy= -0.111562610975E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2203883E-03 (-0.6138755E-05)
number of electron 53.9999980 magnetization -0.0000002
augmentation part 2.4938142 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4425
2.7349 2.2383 1.0404 1.0404 0.8492 1.0970 1.0970
free energy = -0.111551235552E+03 energy without entropy= -0.111562831363E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2594232E-03 (-0.5137937E-05)
number of electron 53.9999980 magnetization -0.0000001
augmentation part 2.4937729 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4742
3.0669 2.3390 1.3895 1.3895 0.9602 0.9602 0.8440 0.8440
free energy = -0.111551494975E+03 energy without entropy= -0.111563090786E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2255513E-03 (-0.2668132E-05)
number of electron 53.9999980 magnetization -0.0000001
augmentation part 2.4936862 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5724
3.6848 2.5662 1.4461 1.4461 0.8619 1.0707 1.0707 1.0025 1.0025
free energy = -0.111551720527E+03 energy without entropy= -0.111563316338E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1485599E-03 (-0.1234773E-05)
number of electron 53.9999980 magnetization -0.0000001
augmentation part 2.4936828 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6499
4.6139 2.5316 1.6405 1.6405 0.9899 0.9899 1.1442 1.1442 0.8643 0.9401
free energy = -0.111551869087E+03 energy without entropy= -0.111563464898E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 12) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1300308E-03 (-0.8304921E-06)
number of electron 53.9999980 magnetization -0.0000001
augmentation part 2.4936987 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7267
5.5347 2.6917 2.1636 0.9972 0.9972 1.1699 1.1699 1.2844 1.2844 0.8502
0.8502
free energy = -0.111551999118E+03 energy without entropy= -0.111563594928E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 13) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6883906E-04 (-0.4931393E-06)
number of electron 53.9999980 magnetization -0.0000001
augmentation part 2.4936908 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7363
6.0411 2.8275 2.1974 1.4619 1.4619 0.9898 0.9898 1.2000 1.2000 0.8943
0.8943 0.6775
free energy = -0.111552067957E+03 energy without entropy= -0.111563663768E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3795341E-04 (-0.1902515E-06)
number of electron 53.9999980 magnetization -0.0000000
augmentation part 2.4936840 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8391
6.9956 3.0166 2.5815 1.9817 1.5872 0.9979 0.9979 1.1588 1.1588 1.0427
0.9056 0.8529 0.6312
free energy = -0.111552105910E+03 energy without entropy= -0.111563701721E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2881627E-04 (-0.1595103E-06)
number of electron 53.9999980 magnetization -0.0000001
augmentation part 2.4936818 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8679
7.3521 3.7261 2.6156 1.7552 1.6348 1.3377 1.3377 0.9877 0.9877 1.0623
0.9383 0.9383 0.8607 0.6164
free energy = -0.111552134726E+03 energy without entropy= -0.111563730537E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 16) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1305624E-04 (-0.6587127E-07)
number of electron 53.9999980 magnetization -0.0000000
augmentation part 2.4936853 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8575
7.6460 3.9632 2.6207 1.7998 1.7998 1.2970 1.2970 0.9905 0.9905 1.2705
0.9610 0.9610 0.8454 0.8058 0.6146
free energy = -0.111552147783E+03 energy without entropy= -0.111563743593E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9562312E-05 (-0.3265021E-07)
number of electron 53.9999980 magnetization -0.0000000
augmentation part 2.4936853 magnetization -0.0000001
free energy = -0.111552157345E+03 energy without entropy= -0.111563753156E+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 -94.5396 2 -58.4158 3 -58.1860 4 -59.6245 5 -59.3031
6 -59.1546 7 -42.1312 8 -42.0589 9 -42.1546 10 -41.7991
11 -41.7683 12 -41.6002 13 -41.8261 14 -41.3541 15 -41.7397
16 -41.5695 17 -41.4436 18 -41.3006 19 -81.0740 20 -80.4611
21 -80.0819
E-fermi : -4.9347 XC(G=0): -0.2545 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2635 1.00000
2 -25.2195 1.00000
3 -25.0852 1.00000
4 -18.7875 1.00000
5 -17.2409 1.00000
6 -16.3661 1.00000
7 -16.2692 1.00000
8 -14.2312 1.00000
9 -13.2729 1.00000
10 -12.2451 1.00000
11 -11.9377 1.00000
12 -11.3312 1.00000
13 -11.3098 1.00000
14 -10.8660 1.00000
15 -10.7337 1.00000
16 -10.5984 1.00000
17 -10.1789 1.00000
18 -10.0157 1.00000
19 -9.5724 1.00000
20 -8.5185 1.00000
21 -7.6787 1.00000
22 -7.5204 1.00000
23 -6.9350 1.00000
24 -6.6168 1.00000
25 -6.3098 1.00000
26 -5.8935 1.00000
27 -5.1030 1.00000
28 -3.2810 -0.00000
29 -0.9491 -0.00000
30 -0.3881 -0.00000
31 -0.2389 -0.00000
32 -0.0795 -0.00000
33 -0.0420 -0.00000
34 0.1002 -0.00000
35 0.2230 -0.00000
36 0.2807 -0.00000
37 0.3050 -0.00000
38 0.3726 -0.00000
39 0.4192 0.00000
40 0.4631 0.00000
41 0.4692 0.00000
42 0.4914 0.00000
43 0.5044 0.00000
44 0.5164 0.00000
45 0.5320 0.00000
46 0.5605 0.00000
47 0.5892 0.00000
48 0.6549 0.00000
49 0.6673 0.00000
50 0.6975 0.00000
51 0.7036 0.00000
52 0.7609 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2635 1.00000
2 -25.2195 1.00000
3 -25.0852 1.00000
4 -18.7875 1.00000
5 -17.2409 1.00000
6 -16.3661 1.00000
7 -16.2692 1.00000
8 -14.2312 1.00000
9 -13.2729 1.00000
10 -12.2451 1.00000
11 -11.9377 1.00000
12 -11.3312 1.00000
13 -11.3098 1.00000
14 -10.8660 1.00000
15 -10.7337 1.00000
16 -10.5984 1.00000
17 -10.1789 1.00000
18 -10.0157 1.00000
19 -9.5724 1.00000
20 -8.5185 1.00000
21 -7.6787 1.00000
22 -7.5204 1.00000
23 -6.9350 1.00000
24 -6.6168 1.00000
25 -6.3098 1.00000
26 -5.8935 1.00000
27 -5.1030 1.00000
28 -3.2810 -0.00000
29 -0.9491 -0.00000
30 -0.3881 -0.00000
31 -0.2389 -0.00000
32 -0.0795 -0.00000
33 -0.0420 -0.00000
34 0.1002 -0.00000
35 0.2230 -0.00000
36 0.2806 -0.00000
37 0.3050 -0.00000
38 0.3726 -0.00000
39 0.4192 0.00000
40 0.4631 0.00000
41 0.4692 0.00000
42 0.4914 0.00000
43 0.5043 0.00000
44 0.5163 0.00000
45 0.5319 0.00000
46 0.5605 0.00000
47 0.5892 0.00000
48 0.6549 0.00000
49 0.6673 0.00000
50 0.6975 0.00000
51 0.7036 0.00000
52 0.7609 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.712 27.510 -0.014 0.020 0.000 -0.026 0.038 0.001
27.510 38.398 -0.019 0.028 0.001 -0.036 0.052 0.001
-0.014 -0.019 4.359 0.003 0.001 8.133 0.005 0.002
0.020 0.028 0.003 4.365 0.001 0.005 8.144 0.001
0.000 0.001 0.001 0.001 4.357 0.002 0.001 8.130
-0.026 -0.036 8.133 0.005 0.002 15.185 0.010 0.003
0.038 0.052 0.005 8.144 0.001 0.010 15.204 0.003
0.001 0.001 0.002 0.001 8.130 0.003 0.003 15.178
pseudopotential strength for first ion, spin component: 2
19.712 27.510 -0.014 0.020 0.000 -0.026 0.038 0.001
27.510 38.398 -0.019 0.028 0.001 -0.036 0.052 0.001
-0.014 -0.019 4.359 0.003 0.001 8.133 0.005 0.002
0.020 0.028 0.003 4.365 0.001 0.005 8.144 0.001
0.000 0.001 0.001 0.001 4.357 0.002 0.001 8.130
-0.026 -0.036 8.133 0.005 0.002 15.185 0.010 0.003
0.038 0.052 0.005 8.144 0.001 0.010 15.204 0.003
0.001 0.001 0.002 0.001 8.130 0.003 0.003 15.178
total augmentation occupancy for first ion, spin component: 1
10.256 -5.256 -2.579 -0.770 -0.261 1.000 0.293 0.107
-5.256 2.942 1.725 0.479 0.184 -0.624 -0.152 -0.069
-2.579 1.725 5.988 -1.099 0.237 -1.886 0.399 -0.071
-0.770 0.479 -1.099 2.286 -0.761 0.386 -0.592 0.275
-0.261 0.184 0.237 -0.761 5.842 -0.072 0.276 -1.903
1.000 -0.624 -1.886 0.386 -0.072 0.632 -0.137 0.027
0.293 -0.152 0.399 -0.592 0.276 -0.137 0.169 -0.100
0.107 -0.069 -0.071 0.275 -1.903 0.027 -0.100 0.647
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
------------------------ 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 1675.34540 2651.56441 537.73407 223.18724 -648.94045 -483.98531
Hartree 2132.19615 3124.98590 1520.90273 139.91199 -513.55667 -389.58103
E(xc) -215.67914 -215.86344 -217.13444 0.12024 -0.27732 -0.01054
Local -4363.41585 -6332.98863 -2642.38722 -350.62603 1161.21818 870.79297
n-local -91.15175 -89.65482 -99.61666 3.45640 -3.41059 -3.90186
augment 13.79837 14.10045 16.23518 -0.67894 0.32178 0.82228
Kinetic 853.42804 857.49621 879.02939 -17.48180 3.57268 3.81357
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.4653680 10.5842324 -4.2928069 -2.1108852 -1.0723977 -2.0499181
in kB 0.7297074 1.4131514 -0.5731532 -0.2818344 -0.1431809 -0.2736944
external PRESSURE = 0.5232352 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
-----------------------------------------------------------------------------------------------
-.441E+02 -.228E+02 -.767E+02 0.439E+02 0.235E+02 0.718E+02 0.634E-01 0.294E+01 0.914E+00 -.235E-04 0.233E-03 0.370E-05
0.155E+02 -.541E+02 0.104E+03 -.144E+02 0.515E+02 -.102E+03 -.974E+00 0.185E+01 -.128E+01 0.111E-04 0.855E-04 0.551E-04
-.682E+02 -.229E+03 0.263E+01 0.688E+02 0.230E+03 -.285E+01 -.120E+01 -.677E+00 0.871E-01 -.283E-04 0.727E-05 0.336E-05
0.164E+03 0.154E+03 -.114E+03 -.173E+03 -.156E+03 0.118E+03 0.651E+01 0.146E+01 -.219E+01 -.336E-03 -.508E-05 0.204E-03
-.239E+03 -.590E+02 0.371E+02 0.244E+03 0.657E+02 -.390E+02 -.446E+01 -.512E+01 0.181E+01 -.429E-05 0.382E-04 0.924E-05
0.192E+03 -.187E+03 -.260E+02 -.194E+03 0.195E+03 0.263E+02 0.241E+01 -.560E+01 0.294E+00 0.122E-04 -.743E-04 0.127E-04
0.238E+02 -.177E+01 0.873E+02 -.264E+02 0.859E+00 -.919E+02 0.247E+01 0.147E+01 0.472E+01 -.207E-05 0.795E-05 0.185E-04
-.223E+01 -.771E+02 0.418E+02 0.162E+01 0.830E+02 -.464E+02 0.813E+00 -.476E+01 0.376E+01 -.747E-06 -.223E-04 0.265E-04
-.459E+02 -.467E+02 -.523E+02 0.495E+02 0.477E+02 0.576E+02 -.370E+01 -.328E+00 -.466E+01 -.309E-04 -.159E-05 -.301E-04
0.189E+02 0.734E+02 -.462E+02 -.187E+02 -.781E+02 0.489E+02 0.218E+00 0.474E+01 -.292E+01 -.238E-04 0.576E-05 0.286E-04
0.367E+02 -.178E+02 -.741E+02 -.380E+02 0.213E+02 0.775E+02 0.101E+01 -.402E+01 -.345E+01 -.252E-04 0.160E-04 0.272E-04
0.765E+02 0.325E+02 0.268E+02 -.802E+02 -.324E+02 -.301E+02 0.432E+01 -.156E+00 0.336E+01 -.376E-04 0.121E-04 0.650E-05
-.914E+02 0.127E+02 0.424E+01 0.976E+02 -.150E+02 -.418E+01 -.573E+01 0.141E+01 0.511E-01 0.549E-05 0.417E-07 0.366E-05
-.347E+02 -.326E+02 0.703E+02 0.342E+02 0.347E+02 -.742E+02 0.108E+01 -.274E+01 0.443E+01 -.107E-04 0.953E-05 0.370E-05
-.425E+02 -.473E+02 -.531E+02 0.425E+02 0.506E+02 0.567E+02 0.708E+00 -.369E+01 -.392E+01 -.124E-04 0.557E-05 0.156E-05
0.898E+02 -.229E+02 0.248E+01 -.958E+02 0.229E+02 -.275E+01 0.562E+01 -.341E+00 0.340E+00 0.442E-04 -.737E-05 0.700E-05
0.126E+02 -.517E+02 -.700E+02 -.115E+02 0.541E+02 0.744E+02 -.158E+01 -.197E+01 -.467E+01 -.156E-04 -.232E-04 -.389E-04
0.205E+02 -.678E+02 0.447E+02 -.190E+02 0.712E+02 -.481E+02 -.208E+01 -.335E+01 0.367E+01 -.152E-04 -.298E-04 0.350E-04
-.981E+02 0.283E+03 -.195E+02 0.123E+03 -.311E+03 0.938E+01 -.247E+02 0.264E+02 0.107E+02 -.540E-05 0.219E-03 0.238E-03
-.183E+03 0.222E+03 0.303E+02 0.184E+03 -.256E+03 -.345E+02 -.499E+00 0.320E+02 0.483E+01 0.110E-04 0.138E-03 0.107E-03
0.212E+03 0.694E+02 0.564E+02 -.218E+03 -.103E+03 -.646E+02 0.695E+01 0.311E+02 0.865E+01 -.186E-03 0.340E-03 0.957E-04
-----------------------------------------------------------------------------------------------
0.127E+02 -.707E+02 -.245E+02 0.284E-13 -.142E-13 -.568E-13 -.127E+02 0.707E+02 0.246E+02 -.674E-03 0.955E-03 0.817E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.40415 9.64114 10.45488 -0.121689 3.652895 -3.965640
6.56395 11.31148 9.38945 0.069150 -0.801951 0.676678
7.15578 12.45387 9.66341 -0.545473 0.180376 -0.127958
4.71916 7.90689 11.35229 -1.552785 0.014756 1.247208
8.89887 10.38618 9.71336 0.218434 1.517940 -0.112308
4.20612 11.33576 10.30792 -0.305910 2.598437 0.585454
6.05937 11.04197 8.44893 -0.114938 0.556778 0.085388
7.03331 13.28241 9.01613 0.204051 1.190908 -0.817511
7.81042 12.52362 10.50816 -0.067357 0.758031 0.645710
4.70251 6.96017 11.92094 0.401854 -0.038787 -0.250615
4.52779 8.73323 12.07678 -0.304296 -0.580119 -0.123020
3.85146 7.91729 10.65263 0.610243 -0.080674 0.039187
9.93820 10.08918 9.71221 0.453074 -0.920696 0.112088
8.68517 10.94687 8.76163 0.515567 -0.649700 0.569247
8.75889 11.13548 10.52042 0.748714 -0.380907 -0.338983
3.11376 11.37555 10.24650 -0.335131 -0.347243 0.070533
4.53084 11.74949 11.29142 -0.459550 0.390586 -0.290243
4.62253 12.02381 9.53582 -0.609697 0.034220 0.277877
5.96495 8.14428 10.75260 0.601141 -2.021503 0.562945
7.97353 9.36071 9.91859 0.129766 -2.288216 0.704079
4.72106 10.09594 10.17691 0.464833 -2.785132 0.449884
-----------------------------------------------------------------------------------
total drift: 0.001622 0.008189 0.055954
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -111.5521573448 eV
energy without entropy= -111.5637531558 energy(sigma->0) = -111.55602262
d Force = 0.1298483E+00[ 0.372E-02, 0.256E+00] d Energy = 0.1306281E+00-0.780E-03
d Force = 0.8108673E+01[ 0.901E+01, 0.721E+01] d Ewald = 0.8125121E+01-0.164E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8021969E+00 (-0.7485839E+01)
number of electron 54.0000002 magnetization -0.0000000
augmentation part 2.4837495 magnetization -0.0000000
free energy = -0.112354344684E+03 energy without entropy= -0.112369823366E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1544893E+00 (-0.2262966E+00)
number of electron 54.0000002 magnetization -0.0000001
augmentation part 2.4691537 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8764
0.8764
free energy = -0.112508833980E+03 energy without entropy= -0.112523221965E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) : 0.2414609E-01 (-0.6426500E-02)
number of electron 54.0000002 magnetization -0.0000001
augmentation part 2.4695784 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5109
1.0597 1.9621
free energy = -0.112484687887E+03 energy without entropy= -0.112497722536E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.8074565E-02 (-0.6621268E-02)
number of electron 54.0000002 magnetization -0.0000001
augmentation part 2.4652053 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3602
2.1006 0.9900 0.9900
free energy = -0.112476613322E+03 energy without entropy= -0.112488641184E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.1329269E-03 (-0.1782023E-02)
number of electron 54.0000002 magnetization -0.0000001
augmentation part 2.4666291 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3366
2.2584 0.7430 1.1725 1.1725
free energy = -0.112476480395E+03 energy without entropy= -0.112488590338E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1178521E-03 (-0.3735679E-03)
number of electron 54.0000002 magnetization -0.0000001
augmentation part 2.4675298 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3132
2.3159 1.1984 0.9510 1.0504 1.0504
free energy = -0.112476598247E+03 energy without entropy= -0.112488727142E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1889168E-03 (-0.8845602E-04)
number of electron 54.0000002 magnetization -0.0000001
augmentation part 2.4669736 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3886
2.6312 1.7798 1.1231 0.9876 0.9876 0.8222
free energy = -0.112476787164E+03 energy without entropy= -0.112488841994E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5759317E-03 (-0.3485941E-04)
number of electron 54.0000002 magnetization -0.0000001
augmentation part 2.4670750 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3542
2.7160 1.8977 1.2094 0.9361 0.9361 0.9377 0.8463
free energy = -0.112477363096E+03 energy without entropy= -0.112489401885E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 9) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.4221271E-03 (-0.1567134E-04)
number of electron 54.0000002 magnetization -0.0000000
augmentation part 2.4670778 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3558
2.7593 1.6695 1.6695 0.9964 0.9964 0.9381 0.9381 0.8790
free energy = -0.112477785223E+03 energy without entropy= -0.112489825363E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6821134E-03 (-0.8749187E-05)
number of electron 54.0000002 magnetization -0.0000000
augmentation part 2.4669728 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5347
3.4910 2.5638 1.4927 1.4927 0.9895 0.9895 0.8173 0.9879 0.9879
free energy = -0.112478467336E+03 energy without entropy= -0.112490493778E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6942706E-03 (-0.1055880E-04)
number of electron 54.0000002 magnetization -0.0000000
augmentation part 2.4669815 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6551
4.7284 2.5867 1.7111 1.7111 1.0065 1.0065 0.8493 1.0118 0.9696 0.9696
free energy = -0.112479161607E+03 energy without entropy= -0.112491173280E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 12) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3998713E-03 (-0.6574673E-05)
number of electron 54.0000002 magnetization -0.0000000
augmentation part 2.4668797 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6729
5.1123 2.6852 1.9463 1.9463 0.9993 0.9993 1.0720 1.0720 0.8423 0.8632
0.8632
free energy = -0.112479561478E+03 energy without entropy= -0.112491565277E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2013288E-03 (-0.9179554E-06)
number of electron 54.0000002 magnetization -0.0000000
augmentation part 2.4669080 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7394
5.4754 2.8949 2.1817 1.7563 1.7563 1.0012 1.0012 1.1627 0.8297 0.9633
0.9249 0.9249
free energy = -0.112479762807E+03 energy without entropy= -0.112491767684E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1384788E-03 (-0.6109834E-06)
number of electron 54.0000002 magnetization -0.0000000
augmentation part 2.4669155 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7772
6.2784 3.0468 2.3073 1.9300 1.9300 1.0003 1.0003 1.0444 1.0444 0.9354
0.8367 0.8745 0.8745
free energy = -0.112479901286E+03 energy without entropy= -0.112491906121E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 15) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7759750E-04 (-0.4321550E-06)
number of electron 54.0000002 magnetization -0.0000000
augmentation part 2.4669169 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8224
7.2200 3.2565 2.4207 1.9021 1.9021 0.9983 0.9983 1.2190 1.2190 0.9430
0.9430 1.0059 0.8357 0.6498
free energy = -0.112479978883E+03 energy without entropy= -0.112491983863E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 16) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3298074E-04 (-0.1546591E-06)
number of electron 54.0000002 magnetization -0.0000000
augmentation part 2.4669122 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8588
7.3958 3.5841 2.6132 1.9362 1.9362 1.8722 0.9983 0.9983 1.2750 1.0675
0.9097 0.9097 0.9351 0.8341 0.6166
free energy = -0.112480011864E+03 energy without entropy= -0.112492016755E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 17) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3171616E-04 (-0.1086489E-06)
number of electron 54.0000002 magnetization -0.0000000
augmentation part 2.4669064 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8575
7.5969 4.1019 2.6817 1.9977 1.9977 1.6982 0.9985 0.9985 1.1996 1.1996
0.9396 0.9396 0.9936 0.9340 0.8353 0.6082
free energy = -0.112480043580E+03 energy without entropy= -0.112492048167E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 18) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1373620E-04 (-0.4522259E-07)
number of electron 54.0000002 magnetization -0.0000000
augmentation part 2.4669062 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8641
7.8637 4.4508 2.7309 1.9923 1.9923 1.6360 1.6360 0.9982 0.9982 1.3441
1.1060 0.9064 0.9064 0.8575 0.8575 0.8046 0.6084
free energy = -0.112480057316E+03 energy without entropy= -0.112492061916E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 19) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1095239E-04 (-0.2287173E-07)
number of electron 54.0000002 magnetization 0.0000000
augmentation part 2.4669104 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9055
8.3059 5.0228 2.8532 2.1853 1.8597 1.8597 1.7466 1.4966 0.9980 0.9980
1.1133 0.9251 0.9251 0.9739 0.9739 0.8313 0.6243 0.6070
free energy = -0.112480068269E+03 energy without entropy= -0.112492073097E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 20) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5102331E-05 (-0.1096649E-07)
number of electron 54.0000002 magnetization 0.0000000
augmentation part 2.4669104 magnetization -0.0000002
free energy = -0.112480073371E+03 energy without entropy= -0.112492078261E+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 -94.3736 2 -58.3614 3 -58.3651 4 -59.2148 5 -59.3637
6 -59.3339 7 -42.3346 8 -42.2133 9 -42.3103 10 -41.6283
11 -41.7289 12 -41.4821 13 -41.6905 14 -41.7714 15 -42.1281
16 -41.8021 17 -42.0005 18 -41.8503 19 -80.4152 20 -80.4128
21 -80.1419
E-fermi : -5.3775 XC(G=0): -0.2534 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5700 1.00000
2 -24.9247 1.00000
3 -24.5257 1.00000
4 -18.6804 1.00000
5 -17.0783 1.00000
6 -16.6946 1.00000
7 -16.2929 1.00000
8 -14.5998 1.00000
9 -12.9770 1.00000
10 -12.0616 1.00000
11 -11.6836 1.00000
12 -11.2187 1.00000
13 -11.0685 1.00000
14 -10.8496 1.00000
15 -10.5725 1.00000
16 -10.3474 1.00000
17 -10.1647 1.00000
18 -9.9048 1.00000
19 -9.7742 1.00000
20 -8.6984 1.00000
21 -7.4665 1.00000
22 -7.2481 1.00000
23 -7.1574 1.00000
24 -6.6471 1.00000
25 -6.4404 1.00000
26 -5.9130 1.00050
27 -5.5454 0.99950
28 -2.3034 -0.00000
29 -1.3728 -0.00000
30 -0.5292 -0.00000
31 -0.3459 -0.00000
32 -0.1779 -0.00000
33 -0.0209 0.00000
34 0.1014 0.00000
35 0.2220 0.00000
36 0.2309 0.00000
37 0.2870 0.00000
38 0.3248 0.00000
39 0.4068 0.00000
40 0.4598 0.00000
41 0.4646 0.00000
42 0.4789 0.00000
43 0.5054 0.00000
44 0.5202 0.00000
45 0.5301 0.00000
46 0.5614 0.00000
47 0.5928 0.00000
48 0.6468 0.00000
49 0.6683 0.00000
50 0.6908 0.00000
51 0.7016 0.00000
52 0.7568 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5700 1.00000
2 -24.9247 1.00000
3 -24.5257 1.00000
4 -18.6804 1.00000
5 -17.0783 1.00000
6 -16.6946 1.00000
7 -16.2929 1.00000
8 -14.5998 1.00000
9 -12.9770 1.00000
10 -12.0616 1.00000
11 -11.6836 1.00000
12 -11.2187 1.00000
13 -11.0685 1.00000
14 -10.8496 1.00000
15 -10.5725 1.00000
16 -10.3474 1.00000
17 -10.1647 1.00000
18 -9.9048 1.00000
19 -9.7742 1.00000
20 -8.6984 1.00000
21 -7.4665 1.00000
22 -7.2481 1.00000
23 -7.1574 1.00000
24 -6.6471 1.00000
25 -6.4404 1.00000
26 -5.9130 1.00050
27 -5.5454 0.99950
28 -2.3034 -0.00000
29 -1.3728 -0.00000
30 -0.5292 -0.00000
31 -0.3459 -0.00000
32 -0.1779 -0.00000
33 -0.0210 0.00000
34 0.1014 0.00000
35 0.2220 0.00000
36 0.2309 0.00000
37 0.2870 0.00000
38 0.3248 0.00000
39 0.4068 0.00000
40 0.4598 0.00000
41 0.4646 0.00000
42 0.4789 0.00000
43 0.5054 0.00000
44 0.5202 0.00000
45 0.5301 0.00000
46 0.5614 0.00000
47 0.5928 0.00000
48 0.6467 0.00000
49 0.6683 0.00000
50 0.6908 0.00000
51 0.7016 0.00000
52 0.7568 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.692 27.482 -0.012 0.009 -0.000 -0.023 0.017 -0.001
27.482 38.359 -0.017 0.013 -0.000 -0.031 0.024 -0.001
-0.012 -0.017 4.354 0.004 -0.000 8.123 0.007 -0.001
0.009 0.013 0.004 4.363 0.002 0.007 8.139 0.003
-0.000 -0.000 -0.000 0.002 4.356 -0.001 0.003 8.126
-0.023 -0.031 8.123 0.007 -0.001 15.165 0.012 -0.001
0.017 0.024 0.007 8.139 0.003 0.012 15.196 0.005
-0.001 -0.001 -0.001 0.003 8.126 -0.001 0.005 15.172
pseudopotential strength for first ion, spin component: 2
19.692 27.482 -0.012 0.009 -0.000 -0.023 0.017 -0.001
27.482 38.359 -0.017 0.013 -0.000 -0.031 0.024 -0.001
-0.012 -0.017 4.354 0.004 -0.000 8.123 0.007 -0.001
0.009 0.013 0.004 4.363 0.002 0.007 8.139 0.003
-0.000 -0.000 -0.000 0.002 4.356 -0.001 0.003 8.126
-0.023 -0.031 8.123 0.007 -0.001 15.165 0.012 -0.001
0.017 0.024 0.007 8.139 0.003 0.012 15.196 0.005
-0.001 -0.001 -0.001 0.003 8.126 -0.001 0.005 15.172
total augmentation occupancy for first ion, spin component: 1
10.281 -5.224 -0.986 -0.468 -0.020 0.404 0.175 0.013
-5.224 2.866 0.778 0.264 0.054 -0.286 -0.087 -0.017
-0.986 0.778 5.353 -1.290 -0.332 -1.630 0.448 0.144
-0.468 0.264 -1.290 2.308 -0.748 0.443 -0.595 0.263
-0.020 0.054 -0.332 -0.748 6.642 0.143 0.263 -2.200
0.404 -0.286 -1.630 0.443 0.143 0.526 -0.155 -0.056
0.175 -0.087 0.448 -0.595 0.263 -0.155 0.167 -0.094
0.013 -0.017 0.144 0.263 -2.200 -0.056 -0.094 0.758
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
------------------------ 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 1662.82423 2625.40243 531.36799 195.77843 -670.13671 -483.56553
Hartree 2112.07585 3122.00400 1503.78520 133.47134 -524.41543 -392.45423
E(xc) -215.66672 -215.71409 -216.98222 0.14972 -0.31585 0.01369
Local -4330.77958 -6309.05392 -2615.53830 -320.01526 1193.02264 874.64500
n-local -89.11994 -90.02573 -101.14856 1.98030 -3.64220 -4.37116
augment 13.54036 14.08175 16.40330 -0.48760 0.42249 0.86836
Kinetic 849.88165 854.52872 881.82644 -14.65093 3.58504 4.02332
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.7000013 2.1673148 0.6580100 -3.7739886 -1.4800157 -0.8405517
in kB 0.4940049 0.2893685 0.0878541 -0.5038833 -0.1976040 -0.1122261
external PRESSURE = 0.2904092 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
-----------------------------------------------------------------------------------------------
-.317E+02 0.580E+01 -.278E+02 0.324E+02 -.192E+01 0.248E+02 -.154E+01 -.365E+01 0.198E+01 0.427E-05 0.101E-03 -.131E-04
0.755E+01 -.648E+02 0.101E+03 -.502E+01 0.635E+02 -.980E+02 -.128E+01 0.309E+01 -.254E+01 -.191E-04 -.382E-04 0.779E-04
-.607E+02 -.223E+03 0.220E+01 0.607E+02 0.222E+03 -.286E+01 -.144E+01 -.184E+01 -.116E+00 -.292E-04 -.595E-04 0.690E-04
0.165E+03 0.149E+03 -.112E+03 -.172E+03 -.150E+03 0.115E+03 0.642E+01 0.910E+00 -.237E+01 -.982E-04 0.270E-05 0.480E-04
-.231E+03 -.550E+02 0.370E+02 0.236E+03 0.601E+02 -.388E+02 -.378E+01 -.589E+01 0.183E+01 0.234E-05 -.723E-05 0.442E-04
0.183E+03 -.173E+03 -.244E+02 -.186E+03 0.179E+03 0.243E+02 0.210E+01 -.667E+01 -.397E-01 0.195E-04 -.145E-04 0.789E-04
0.246E+02 -.320E+01 0.876E+02 -.275E+02 0.255E+01 -.930E+02 0.259E+01 0.139E+01 0.486E+01 0.512E-05 -.127E-04 0.274E-04
-.333E+01 -.753E+02 0.434E+02 0.276E+01 0.812E+02 -.482E+02 0.641E+00 -.469E+01 0.405E+01 -.909E-06 -.987E-05 0.214E-04
-.455E+02 -.452E+02 -.526E+02 0.495E+02 0.462E+02 0.583E+02 -.376E+01 -.211E+00 -.481E+01 -.132E-04 -.964E-05 0.272E-05
0.177E+02 0.749E+02 -.457E+02 -.175E+02 -.802E+02 0.486E+02 -.892E-01 0.498E+01 -.285E+01 -.959E-05 -.213E-04 0.186E-04
0.368E+02 -.195E+02 -.743E+02 -.383E+02 0.241E+02 0.786E+02 0.996E+00 -.445E+01 -.370E+01 -.171E-04 0.278E-04 0.214E-04
0.759E+02 0.324E+02 0.289E+02 -.801E+02 -.324E+02 -.327E+02 0.429E+01 -.167E+00 0.368E+01 -.341E-04 0.322E-05 -.129E-04
-.892E+02 0.144E+02 0.411E+01 0.942E+02 -.165E+02 -.405E+01 -.530E+01 0.160E+01 0.146E-01 -.232E-04 -.546E-05 0.935E-05
-.343E+02 -.323E+02 0.712E+02 0.334E+02 0.350E+02 -.762E+02 0.112E+01 -.289E+01 0.493E+01 -.602E-05 -.182E-04 0.251E-04
-.423E+02 -.480E+02 -.537E+02 0.421E+02 0.523E+02 0.585E+02 0.661E+00 -.399E+01 -.440E+01 -.933E-05 -.189E-04 -.599E-05
0.891E+02 -.197E+02 0.314E+01 -.947E+02 0.194E+02 -.342E+01 0.559E+01 0.495E-01 0.408E+00 0.688E-04 -.785E-05 0.199E-04
0.119E+02 -.510E+02 -.709E+02 -.102E+02 0.536E+02 0.766E+02 -.180E+01 -.202E+01 -.522E+01 -.147E-04 -.324E-04 -.526E-04
0.199E+02 -.665E+02 0.464E+02 -.180E+02 0.704E+02 -.507E+02 -.227E+01 -.348E+01 0.418E+01 -.157E-04 -.493E-04 0.648E-04
-.104E+03 0.271E+03 -.342E+02 0.132E+03 -.295E+03 0.291E+02 -.271E+02 0.250E+02 0.477E+01 0.119E-03 0.113E-03 -.722E-04
-.192E+03 0.217E+03 0.186E+02 0.199E+03 -.251E+03 -.181E+02 -.553E+01 0.331E+02 -.276E+00 0.625E-04 0.510E-04 0.363E-04
0.219E+03 0.539E+02 0.445E+02 -.233E+03 -.822E+02 -.476E+02 0.124E+02 0.281E+02 0.339E+01 -.113E-03 0.349E-03 0.858E-04
-----------------------------------------------------------------------------------------------
0.171E+02 -.582E+02 -.774E+01 -.284E-13 -.853E-13 0.711E-14 -.171E+02 0.582E+02 0.776E+01 -.121E-03 0.342E-03 0.494E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38706 9.65882 10.27828 -0.782330 0.220576 -1.027553
6.56392 11.29978 9.39524 1.244011 1.791841 0.618553
7.14351 12.50229 9.67203 -1.521442 -2.334669 -0.781140
4.69447 7.90412 11.37781 -0.198189 -0.300616 0.286120
8.90847 10.40241 9.71455 0.760638 -0.857322 -0.003827
4.19477 11.38764 10.32282 -0.281917 -0.575312 -0.099747
6.05659 11.05667 8.46561 -0.327473 0.743232 -0.611333
7.04613 13.30500 8.99472 0.075885 1.254265 -0.757266
7.78983 12.55329 10.51364 0.216002 0.766401 0.896127
4.71812 6.95352 11.91590 0.082691 -0.285082 0.042137
4.51486 8.71418 12.07479 -0.467383 0.097510 0.526545
3.86679 7.91491 10.65273 0.179317 -0.135070 -0.111113
9.95845 10.05572 9.71724 -0.305490 -0.522913 0.076543
8.70605 10.92629 8.77703 0.225790 -0.231416 -0.121970
8.78952 11.11905 10.50927 0.457392 0.320996 0.389931
3.09719 11.36264 10.24905 -0.010990 -0.249612 0.120030
4.51716 11.76423 11.28469 -0.173352 0.636966 0.468122
4.59994 12.02657 9.54381 -0.276850 0.419459 -0.154067
5.97620 8.11337 10.80200 0.960258 0.523954 -0.324985
7.97791 9.32694 9.95304 1.029097 -1.069307 0.230368
4.73488 10.06790 10.20672 -0.885667 -0.213882 0.338524
-----------------------------------------------------------------------------------
total drift: -0.000994 0.004963 0.021153
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4800733709 eV
energy without entropy= -112.4920782613 energy(sigma->0) = -112.48407500
d Force = 0.9051325E+00[ 0.211E+00, 0.160E+01] d Energy = 0.9279160E+00-0.228E-01
d Force = 0.4505141E+02[ 0.485E+02, 0.416E+02] d Ewald = 0.4504918E+02 0.222E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.927916 1 .order -0.905132 -1.599104 -0.211161
(g-gl).g = 0.237E+01 g.g = 0.344E+01 gl.gl = 0.554E+01
g(Force) = 0.344E+01 g(Stress)= 0.000E+00 ortho =-0.282E-01
gamma = 0.42849
trial = 0.46664
opt step = 0.53048 (harmonic = 0.53763) maximal distance =0.05897621
next E = -112.494577 (d E = -0.94242)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1269588E-01 (-0.1387651E+00)
number of electron 54.0000002 magnetization 0.0000000
augmentation part 2.4637879 magnetization -0.0000000
free energy = -0.112492764153E+03 energy without entropy= -0.112506249372E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2557248E-02 (-0.3942305E-02)
number of electron 54.0000002 magnetization 0.0000000
augmentation part 2.4614481 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9140
0.9140
free energy = -0.112495321401E+03 energy without entropy= -0.112508773785E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.4038245E-03 (-0.1327445E-03)
number of electron 54.0000002 magnetization -0.0000000
augmentation part 2.4622894 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4629
1.0423 1.8834
free energy = -0.112494917576E+03 energy without entropy= -0.112508220697E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1448500E-03 (-0.1117740E-03)
number of electron 54.0000002 magnetization -0.0000000
augmentation part 2.4619644 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3506
2.2055 0.9232 0.9232
free energy = -0.112494772726E+03 energy without entropy= -0.112507853687E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.2841822E-04 (-0.3031914E-04)
number of electron 54.0000002 magnetization -0.0000000
augmentation part 2.4620067 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3197
2.3658 1.0739 1.0739 0.7653
free energy = -0.112494744308E+03 energy without entropy= -0.112507831425E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2182274E-05 (-0.7326401E-05)
number of electron 54.0000002 magnetization -0.0000000
augmentation part 2.4620067 magnetization 0.0000000
free energy = -0.112494742126E+03 energy without entropy= -0.112507837853E+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 -94.3552 2 -58.3748 3 -58.3996 4 -59.1604 5 -59.3707
6 -59.3615 7 -42.3811 8 -42.2423 9 -42.3368 10 -41.6105
11 -41.7313 12 -41.4703 13 -41.6694 14 -41.8305 15 -42.1825
16 -41.8274 17 -42.0774 18 -41.9271 19 -80.3178 20 -80.4115
21 -80.1591
E-fermi : -5.4477 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 -25.4915 1.00000
2 -24.8835 1.00000
3 -24.4414 1.00000
4 -18.6779 1.00000
5 -17.0725 1.00000
6 -16.7450 1.00000
7 -16.2675 1.00000
8 -14.6638 1.00000
9 -12.9393 1.00000
10 -12.0378 1.00000
11 -11.6592 1.00000
12 -11.2088 1.00000
13 -11.0451 1.00000
14 -10.8609 1.00000
15 -10.5424 1.00000
16 -10.3331 1.00000
17 -10.1313 1.00000
18 -9.8992 1.00000
19 -9.7942 1.00000
20 -8.7241 1.00000
21 -7.4668 1.00000
22 -7.2551 1.00000
23 -7.1244 1.00000
24 -6.6857 1.00000
25 -6.3912 1.00000
26 -5.9187 1.00216
27 -5.6142 0.99784
28 -2.1708 -0.00000
29 -1.4442 -0.00000
30 -0.6158 -0.00000
31 -0.3677 -0.00000
32 -0.1874 -0.00000
33 -0.0260 0.00000
34 0.0954 0.00000
35 0.2034 0.00000
36 0.2140 0.00000
37 0.2710 0.00000
38 0.3074 0.00000
39 0.3960 0.00000
40 0.4481 0.00000
41 0.4524 0.00000
42 0.4741 0.00000
43 0.4933 0.00000
44 0.5054 0.00000
45 0.5330 0.00000
46 0.5416 0.00000
47 0.5947 0.00000
48 0.6301 0.00000
49 0.6421 0.00000
50 0.6669 0.00000
51 0.6954 0.00000
52 0.7624 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4915 1.00000
2 -24.8835 1.00000
3 -24.4414 1.00000
4 -18.6779 1.00000
5 -17.0725 1.00000
6 -16.7450 1.00000
7 -16.2675 1.00000
8 -14.6638 1.00000
9 -12.9393 1.00000
10 -12.0378 1.00000
11 -11.6592 1.00000
12 -11.2088 1.00000
13 -11.0451 1.00000
14 -10.8609 1.00000
15 -10.5424 1.00000
16 -10.3331 1.00000
17 -10.1313 1.00000
18 -9.8992 1.00000
19 -9.7942 1.00000
20 -8.7241 1.00000
21 -7.4668 1.00000
22 -7.2551 1.00000
23 -7.1244 1.00000
24 -6.6857 1.00000
25 -6.3912 1.00000
26 -5.9187 1.00216
27 -5.6142 0.99784
28 -2.1708 -0.00000
29 -1.4442 -0.00000
30 -0.6158 -0.00000
31 -0.3677 -0.00000
32 -0.1874 -0.00000
33 -0.0260 0.00000
34 0.0954 0.00000
35 0.2034 0.00000
36 0.2140 0.00000
37 0.2709 0.00000
38 0.3074 0.00000
39 0.3960 0.00000
40 0.4481 0.00000
41 0.4524 0.00000
42 0.4741 0.00000
43 0.4933 0.00000
44 0.5054 0.00000
45 0.5330 0.00000
46 0.5416 0.00000
47 0.5947 0.00000
48 0.6301 0.00000
49 0.6422 0.00000
50 0.6669 0.00000
51 0.6954 0.00000
52 0.7623 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.691 27.480 -0.012 0.007 -0.001 -0.022 0.013 -0.001
27.480 38.356 -0.017 0.010 -0.001 -0.031 0.019 -0.002
-0.012 -0.017 4.353 0.004 -0.001 8.122 0.007 -0.001
0.007 0.010 0.004 4.362 0.002 0.007 8.139 0.003
-0.001 -0.001 -0.001 0.002 4.356 -0.001 0.003 8.126
-0.022 -0.031 8.122 0.007 -0.001 15.164 0.012 -0.002
0.013 0.019 0.007 8.139 0.003 0.012 15.195 0.005
-0.001 -0.002 -0.001 0.003 8.126 -0.002 0.005 15.172
pseudopotential strength for first ion, spin component: 2
19.691 27.480 -0.012 0.007 -0.001 -0.022 0.013 -0.001
27.480 38.356 -0.017 0.010 -0.001 -0.031 0.019 -0.002
-0.012 -0.017 4.353 0.004 -0.001 8.122 0.007 -0.001
0.007 0.010 0.004 4.362 0.002 0.007 8.139 0.003
-0.001 -0.001 -0.001 0.002 4.356 -0.001 0.003 8.126
-0.022 -0.031 8.122 0.007 -0.001 15.164 0.012 -0.002
0.013 0.019 0.007 8.139 0.003 0.012 15.195 0.005
-0.001 -0.002 -0.001 0.003 8.126 -0.002 0.005 15.172
total augmentation occupancy for first ion, spin component: 1
10.284 -5.222 -0.769 -0.431 -0.007 0.322 0.159 0.008
-5.222 2.861 0.650 0.239 0.049 -0.240 -0.078 -0.015
-0.769 0.650 5.283 -1.293 -0.393 -1.601 0.447 0.168
-0.431 0.239 -1.293 2.306 -0.739 0.444 -0.593 0.258
-0.007 0.049 -0.393 -0.739 6.724 0.166 0.259 -2.231
0.322 -0.240 -1.601 0.444 0.166 0.514 -0.154 -0.065
0.159 -0.078 0.447 -0.593 0.259 -0.154 0.166 -0.092
0.008 -0.015 0.168 0.258 -2.231 -0.065 -0.092 0.769
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
-0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
------------------------ 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 1659.84650 2621.41111 531.63456 192.33172 -672.09658 -483.01935
Hartree 2108.79712 3120.99222 1501.92105 132.63559 -525.59847 -392.67762
E(xc) -215.64960 -215.68593 -216.94576 0.15189 -0.32213 0.01579
Local -4324.64210 -6304.59818 -2613.40800 -316.13560 1195.98833 874.54653
n-local -88.86584 -89.91839 -101.26128 1.82063 -3.65009 -4.39252
augment 13.49682 14.05979 16.39596 -0.46283 0.44351 0.87022
Kinetic 849.57788 854.12480 882.04755 -14.28204 3.74034 3.98923
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.5049375 1.3295533 1.3282174 -3.9406495 -1.4950907 -0.6677235
in kB 0.4679610 0.1775150 0.1773367 -0.5261349 -0.1996167 -0.0891510
external PRESSURE = 0.2742709 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
-----------------------------------------------------------------------------------------------
-.302E+02 0.987E+01 -.209E+02 0.311E+02 -.554E+01 0.184E+02 -.168E+01 -.460E+01 0.203E+01 -.314E-02 0.150E-01 -.165E-01
0.649E+01 -.662E+02 0.101E+03 -.378E+01 0.652E+02 -.974E+02 -.132E+01 0.319E+01 -.270E+01 -.630E-02 0.273E-02 -.115E-01
-.597E+02 -.222E+03 0.215E+01 0.596E+02 0.221E+03 -.285E+01 -.149E+01 -.202E+01 -.148E+00 -.331E-02 0.926E-02 -.459E-02
0.165E+03 0.148E+03 -.112E+03 -.171E+03 -.149E+03 0.114E+03 0.639E+01 0.828E+00 -.239E+01 0.516E-04 0.676E-02 -.106E-01
-.230E+03 -.545E+02 0.369E+02 0.235E+03 0.593E+02 -.387E+02 -.368E+01 -.600E+01 0.183E+01 0.576E-02 0.168E-01 -.109E-01
0.182E+03 -.171E+03 -.242E+02 -.185E+03 0.177E+03 0.241E+02 0.205E+01 -.679E+01 -.907E-01 -.462E-02 0.209E-01 -.664E-02
0.247E+02 -.342E+01 0.876E+02 -.276E+02 0.281E+01 -.932E+02 0.261E+01 0.138E+01 0.488E+01 -.134E-03 0.101E-02 -.101E-02
-.348E+01 -.750E+02 0.436E+02 0.292E+01 0.809E+02 -.484E+02 0.616E+00 -.468E+01 0.409E+01 -.790E-03 0.641E-03 -.584E-03
-.455E+02 -.450E+02 -.526E+02 0.495E+02 0.459E+02 0.584E+02 -.377E+01 -.194E+00 -.484E+01 -.472E-03 0.211E-02 -.151E-02
0.175E+02 0.751E+02 -.457E+02 -.174E+02 -.804E+02 0.486E+02 -.133E+00 0.501E+01 -.284E+01 -.929E-03 0.863E-04 -.114E-02
0.369E+02 -.198E+02 -.744E+02 -.383E+02 0.245E+02 0.787E+02 0.994E+00 -.451E+01 -.374E+01 -.172E-02 0.214E-02 -.179E-02
0.759E+02 0.324E+02 0.292E+02 -.800E+02 -.324E+02 -.331E+02 0.428E+01 -.168E+00 0.372E+01 -.123E-02 0.202E-02 -.263E-02
-.889E+02 0.146E+02 0.410E+01 0.938E+02 -.167E+02 -.403E+01 -.524E+01 0.162E+01 0.101E-01 0.637E-03 0.246E-02 -.194E-02
-.343E+02 -.323E+02 0.713E+02 0.333E+02 0.350E+02 -.765E+02 0.112E+01 -.291E+01 0.500E+01 -.382E-03 0.200E-02 -.155E-02
-.422E+02 -.481E+02 -.538E+02 0.420E+02 0.525E+02 0.588E+02 0.652E+00 -.404E+01 -.447E+01 0.670E-03 0.290E-02 -.274E-02
0.890E+02 -.193E+02 0.322E+01 -.945E+02 0.189E+02 -.351E+01 0.558E+01 0.102E+00 0.418E+00 -.341E-03 0.331E-02 -.141E-02
0.118E+02 -.509E+02 -.710E+02 -.100E+02 0.536E+02 0.769E+02 -.183E+01 -.203E+01 -.530E+01 -.117E-02 0.379E-02 -.249E-02
0.199E+02 -.663E+02 0.466E+02 -.178E+02 0.703E+02 -.511E+02 -.229E+01 -.350E+01 0.426E+01 -.115E-03 0.232E-02 -.129E-02
-.104E+03 0.269E+03 -.359E+02 0.133E+03 -.293E+03 0.313E+02 -.274E+02 0.246E+02 0.406E+01 -.641E-02 -.241E-02 -.828E-02
-.193E+03 0.216E+03 0.169E+02 0.200E+03 -.250E+03 -.157E+02 -.605E+01 0.332E+02 -.106E+01 -.114E-02 0.982E-02 -.145E-01
0.220E+03 0.520E+02 0.428E+02 -.234E+03 -.797E+02 -.451E+02 0.130E+02 0.277E+02 0.257E+01 0.512E-02 0.109E-01 -.135E-01
-----------------------------------------------------------------------------------------------
0.176E+02 -.563E+02 -.515E+01 0.853E-13 -.213E-12 -.711E-13 -.176E+02 0.562E+02 0.529E+01 -.200E-01 0.115E+00 -.117E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38472 9.66124 10.25412 -0.795748 -0.249821 -0.530888
6.56391 11.29818 9.39604 1.385398 2.198804 0.560842
7.14183 12.50892 9.67321 -1.628429 -2.654951 -0.850453
4.69109 7.90375 11.38130 -0.014232 -0.363352 0.143712
8.90979 10.40462 9.71471 0.855516 -1.186679 0.012192
4.19322 11.39473 10.32486 -0.336109 -0.948256 -0.187726
6.05621 11.05868 8.46790 -0.359636 0.765898 -0.707353
7.04788 13.30809 8.99179 0.054712 1.255819 -0.750463
7.78701 12.55735 10.51439 0.253092 0.767812 0.926951
4.72025 6.95261 11.91521 0.039189 -0.319120 0.081101
4.51309 8.71157 12.07452 -0.492371 0.204298 0.625752
3.86888 7.91458 10.65274 0.121066 -0.143089 -0.131509
9.96122 10.05114 9.71793 -0.401991 -0.465666 0.071229
8.70891 10.92348 8.77914 0.186838 -0.169927 -0.230241
8.79371 11.11680 10.50774 0.416422 0.426029 0.505073
3.09492 11.36088 10.24940 0.037197 -0.231472 0.128619
4.51528 11.76624 11.28377 -0.124716 0.674171 0.589076
4.59685 12.02695 9.54490 -0.226103 0.477943 -0.227813
5.97773 8.10915 10.80876 0.970415 0.777118 -0.474513
7.97852 9.32232 9.95775 1.097052 -0.895673 0.149792
4.73677 10.06407 10.21080 -1.037564 0.080112 0.296618
-----------------------------------------------------------------------------------
total drift: 0.003978 0.001364 0.019979
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.4947421256 eV
energy without entropy= -112.5078378533 energy(sigma->0) = -112.49910737
d Force = 0.1492459E-01[ 0.958E-03, 0.289E-01] d Energy = 0.1466875E-01 0.256E-03
d Force = 0.6702589E+01[ 0.677E+01, 0.664E+01] d Ewald = 0.6702619E+01-0.295E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4919891E-01 (-0.5482903E+01)
number of electron 54.0000056 magnetization -0.0000000
augmentation part 2.4442819 magnetization -0.0000000
free energy = -0.112543943218E+03 energy without entropy= -0.112555550043E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.8628218E-01 (-0.1536556E+00)
number of electron 54.0000055 magnetization -0.0000000
augmentation part 2.4448701 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0309
1.0309
free energy = -0.112630225400E+03 energy without entropy= -0.112641830241E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.2399885E-01 (-0.6317455E-02)
number of electron 54.0000055 magnetization -0.0000000
augmentation part 2.4425239 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4984
1.0407 1.9561
free energy = -0.112606226549E+03 energy without entropy= -0.112617829979E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.3547221E-02 (-0.3262001E-02)
number of electron 54.0000055 magnetization -0.0000000
augmentation part 2.4378635 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4823
2.2936 1.0767 1.0767
free energy = -0.112602679328E+03 energy without entropy= -0.112614303381E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.6339748E-03 (-0.6876191E-03)
number of electron 54.0000055 magnetization -0.0000000
augmentation part 2.4394377 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3480
2.3483 1.1448 1.1448 0.7539
free energy = -0.112603313303E+03 energy without entropy= -0.112614960676E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2048641E-03 (-0.6112856E-04)
number of electron 54.0000055 magnetization -0.0000000
augmentation part 2.4398031 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3876
2.3317 1.1030 1.1030 1.2000 1.2000
free energy = -0.112603518167E+03 energy without entropy= -0.112615165207E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3148431E-03 (-0.2649549E-04)
number of electron 54.0000055 magnetization -0.0000000
augmentation part 2.4396437 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3751
2.4688 1.7252 1.3094 0.8268 0.9603 0.9603
free energy = -0.112603833010E+03 energy without entropy= -0.112615479554E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2936434E-03 (-0.6601636E-05)
number of electron 54.0000055 magnetization -0.0000000
augmentation part 2.4395611 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4153
2.6569 2.0472 1.1708 1.1708 0.8862 0.9877 0.9877
free energy = -0.112604126654E+03 energy without entropy= -0.112615778881E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 9) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3073688E-03 (-0.6250479E-05)
number of electron 54.0000055 magnetization -0.0000000
augmentation part 2.4395746 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4425
2.8275 2.2137 1.3062 1.3062 0.9275 0.9275 1.0158 1.0158
free energy = -0.112604434022E+03 energy without entropy= -0.112616092008E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3878915E-03 (-0.4643839E-05)
number of electron 54.0000055 magnetization -0.0000000
augmentation part 2.4395613 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5623
3.5765 2.5057 1.5708 1.5708 0.9962 0.9962 0.9989 0.9989 0.8466
free energy = -0.112604821914E+03 energy without entropy= -0.112616483385E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2502682E-03 (-0.3428455E-05)
number of electron 54.0000055 magnetization -0.0000000
augmentation part 2.4395125 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5578
3.8651 2.5102 1.5811 1.5811 1.1148 1.1148 0.9337 0.9337 0.9719 0.9719
free energy = -0.112605072182E+03 energy without entropy= -0.112616735794E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 12) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1174186E-03 (-0.5805199E-06)
number of electron 54.0000055 magnetization -0.0000000
augmentation part 2.4395107 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6605
4.5819 2.5292 2.1192 1.4712 1.4712 0.9760 0.9760 1.1541 1.1541 0.9162
0.9162
free energy = -0.112605189601E+03 energy without entropy= -0.112616853496E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 13) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1092470E-03 (-0.8092788E-06)
number of electron 54.0000055 magnetization -0.0000000
augmentation part 2.4395137 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6912
5.5119 2.6772 2.0469 1.3536 1.3536 0.9924 0.9924 1.2853 1.2853 0.9600
0.9600 0.8759
free energy = -0.112605298848E+03 energy without entropy= -0.112616963385E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 14) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5870220E-04 (-0.2537536E-06)
number of electron 54.0000055 magnetization -0.0000000
augmentation part 2.4395010 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7514
6.4311 2.7432 2.1953 1.7916 1.3305 1.3305 0.9934 0.9934 1.1925 1.0613
1.0613 0.9112 0.7329
free energy = -0.112605357550E+03 energy without entropy= -0.112617022556E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 15) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4738815E-04 (-0.2208927E-06)
number of electron 54.0000055 magnetization -0.0000000
augmentation part 2.4394933 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7531
6.6436 3.0164 2.5382 1.7700 1.4898 1.2623 1.2623 0.9927 0.9927 1.0566
1.0566 0.9016 0.8734 0.6876
free energy = -0.112605404938E+03 energy without entropy= -0.112617069751E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 16) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2383922E-04 (-0.9314994E-07)
number of electron 54.0000055 magnetization -0.0000000
augmentation part 2.4394968 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8200
7.2154 3.6828 2.4992 1.9572 1.6906 1.2635 1.2635 0.9961 0.9961 1.3052
1.0371 1.0371 0.9134 0.8330 0.6103
free energy = -0.112605428777E+03 energy without entropy= -0.112617093373E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 17) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1605030E-04 (-0.5811148E-07)
number of electron 54.0000055 magnetization 0.0000000
augmentation part 2.4395022 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7918
7.4073 3.7303 2.5683 1.9843 1.7307 1.2187 1.2187 1.3625 0.9836 0.9836
1.0274 1.0274 0.9817 0.9185 0.9185 0.6074
free energy = -0.112605444828E+03 energy without entropy= -0.112617109482E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 18) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7932714E-05 (-0.2166619E-07)
number of electron 54.0000055 magnetization 0.0000000
augmentation part 2.4395022 magnetization -0.0000001
free energy = -0.112605452760E+03 energy without entropy= -0.112617117599E+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 -94.3949 2 -58.4349 3 -58.5860 4 -59.1011 5 -59.3008
6 -59.4908 7 -42.1951 8 -41.7865 9 -41.8341 10 -41.6599
11 -41.6585 12 -41.5164 13 -41.8149 14 -41.8177 15 -41.9244
16 -41.9769 17 -42.0366 18 -42.0001 19 -80.0791 20 -80.1948
21 -80.2942
E-fermi : -5.5863 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 -25.2558 1.00000
2 -24.6116 1.00000
3 -24.1000 1.00000
4 -19.2441 1.00000
5 -16.9654 1.00000
6 -16.7832 1.00000
7 -16.1985 1.00000
8 -14.5047 1.00000
9 -12.7484 1.00000
10 -11.9782 1.00000
11 -11.5403 1.00000
12 -11.3249 1.00000
13 -11.0101 1.00000
14 -10.7810 1.00000
15 -10.4744 1.00000
16 -10.2101 1.00000
17 -10.0037 1.00000
18 -9.8533 1.00000
19 -9.6874 1.00000
20 -8.5114 1.00000
21 -7.4389 1.00000
22 -7.1560 1.00000
23 -7.0699 1.00000
24 -6.7565 1.00000
25 -6.4761 1.00000
26 -6.1951 1.00007
27 -5.7546 0.99993
28 -1.7013 -0.00000
29 -1.5442 -0.00000
30 -0.7765 -0.00000
31 -0.3789 -0.00000
32 -0.2019 0.00000
33 -0.0646 0.00000
34 0.0921 0.00000
35 0.1557 0.00000
36 0.2171 0.00000
37 0.2798 0.00000
38 0.3196 0.00000
39 0.3971 0.00000
40 0.4493 0.00000
41 0.4600 0.00000
42 0.4764 0.00000
43 0.4977 0.00000
44 0.5182 0.00000
45 0.5318 0.00000
46 0.5598 0.00000
47 0.5996 0.00000
48 0.6330 0.00000
49 0.6508 0.00000
50 0.6722 0.00000
51 0.7017 0.00000
52 0.7560 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2558 1.00000
2 -24.6116 1.00000
3 -24.1000 1.00000
4 -19.2441 1.00000
5 -16.9654 1.00000
6 -16.7832 1.00000
7 -16.1985 1.00000
8 -14.5047 1.00000
9 -12.7484 1.00000
10 -11.9782 1.00000
11 -11.5403 1.00000
12 -11.3249 1.00000
13 -11.0101 1.00000
14 -10.7810 1.00000
15 -10.4744 1.00000
16 -10.2101 1.00000
17 -10.0037 1.00000
18 -9.8533 1.00000
19 -9.6874 1.00000
20 -8.5114 1.00000
21 -7.4389 1.00000
22 -7.1560 1.00000
23 -7.0699 1.00000
24 -6.7565 1.00000
25 -6.4761 1.00000
26 -6.1951 1.00007
27 -5.7546 0.99993
28 -1.7013 -0.00000
29 -1.5442 -0.00000
30 -0.7765 -0.00000
31 -0.3789 -0.00000
32 -0.2019 0.00000
33 -0.0646 0.00000
34 0.0921 0.00000
35 0.1557 0.00000
36 0.2171 0.00000
37 0.2798 0.00000
38 0.3196 0.00000
39 0.3971 0.00000
40 0.4493 0.00000
41 0.4600 0.00000
42 0.4764 0.00000
43 0.4977 0.00000
44 0.5182 0.00000
45 0.5318 0.00000
46 0.5598 0.00000
47 0.5996 0.00000
48 0.6330 0.00000
49 0.6508 0.00000
50 0.6722 0.00000
51 0.7017 0.00000
52 0.7560 0.00000
--------------------------------------------------------------------------------------------------------
soft 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 -0.011 -0.004 -0.004 -0.020 -0.007 -0.007
27.478 38.353 -0.015 -0.005 -0.005 -0.028 -0.010 -0.010
-0.011 -0.015 4.351 0.003 -0.001 8.118 0.006 -0.001
-0.004 -0.005 0.003 4.361 0.002 0.006 8.136 0.003
-0.004 -0.005 -0.001 0.002 4.353 -0.001 0.003 8.121
-0.020 -0.028 8.118 0.006 -0.001 15.157 0.012 -0.002
-0.007 -0.010 0.006 8.136 0.003 0.012 15.190 0.006
-0.007 -0.010 -0.001 0.003 8.121 -0.002 0.006 15.163
pseudopotential strength for first ion, spin component: 2
19.689 27.478 -0.011 -0.004 -0.004 -0.020 -0.007 -0.007
27.478 38.353 -0.015 -0.005 -0.005 -0.028 -0.010 -0.010
-0.011 -0.015 4.351 0.003 -0.001 8.118 0.006 -0.001
-0.004 -0.005 0.003 4.361 0.002 0.006 8.136 0.003
-0.004 -0.005 -0.001 0.002 4.353 -0.001 0.003 8.121
-0.020 -0.028 8.118 0.006 -0.001 15.157 0.012 -0.002
-0.007 -0.010 0.006 8.136 0.003 0.012 15.190 0.006
-0.007 -0.010 -0.001 0.003 8.121 -0.002 0.006 15.163
total augmentation occupancy for first ion, spin component: 1
9.699 -4.872 -0.354 0.026 -0.398 0.165 -0.027 0.161
-4.872 2.661 0.393 -0.028 0.294 -0.148 0.022 -0.109
-0.354 0.393 5.052 -1.266 -0.432 -1.510 0.438 0.185
0.026 -0.028 -1.266 2.194 -0.655 0.439 -0.557 0.225
-0.398 0.294 -0.432 -0.655 6.365 0.184 0.225 -2.089
0.165 -0.148 -1.510 0.439 0.184 0.479 -0.152 -0.073
-0.027 0.022 0.438 -0.557 0.225 -0.152 0.154 -0.079
0.161 -0.109 0.185 0.225 -2.089 -0.073 -0.079 0.715
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
------------------------ 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 1637.82728 2624.93509 511.99686 182.81725 -669.56292 -477.37550
Hartree 2098.09344 3106.28060 1491.36665 122.20730 -527.53126 -390.86342
E(xc) -215.26941 -215.18095 -216.50851 0.16744 -0.34449 0.04065
Local -4293.78538 -6287.80633 -2587.19128 -294.36536 1196.20422 867.61939
n-local -88.17108 -89.06561 -100.41769 1.58577 -3.60865 -4.10684
augment 13.26511 13.78842 16.27676 -0.41569 0.53351 0.85036
Kinetic 848.03950 850.00485 881.29363 -13.01171 4.99135 3.50934
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.9436130 3.9002076 -2.2394288 -1.0149997 0.6817670 -0.3260199
in kB 0.1259863 0.5207353 -0.2989968 -0.1355175 0.0910260 -0.0435285
external PRESSURE = 0.1159083 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
-----------------------------------------------------------------------------------------------
-.284E+02 0.181E+02 0.146E+02 0.292E+02 -.133E+02 -.139E+02 -.491E+00 -.579E+01 0.299E+00 -.819E-04 -.138E-03 0.127E-03
0.104E+02 -.488E+02 0.984E+02 -.995E+01 0.433E+02 -.963E+02 -.272E+01 0.120E+01 -.412E+01 0.832E-05 -.128E-03 0.160E-04
-.650E+02 -.239E+03 0.814E+00 0.672E+02 0.244E+03 -.390E+00 0.283E+00 0.515E+00 0.406E+00 0.826E-04 0.472E-04 0.628E-04
0.158E+03 0.145E+03 -.109E+03 -.164E+03 -.146E+03 0.111E+03 0.627E+01 0.958E+00 -.246E+01 0.153E-03 0.164E-04 -.346E-04
-.224E+03 -.550E+02 0.366E+02 0.228E+03 0.595E+02 -.379E+02 -.386E+01 -.526E+01 0.178E+01 0.112E-03 0.407E-04 0.328E-04
0.178E+03 -.169E+03 -.230E+02 -.180E+03 0.175E+03 0.231E+02 0.227E+01 -.659E+01 0.259E-02 0.270E-04 -.840E-04 0.101E-03
0.248E+02 -.347E+01 0.852E+02 -.270E+02 0.331E+01 -.892E+02 0.238E+01 0.121E+01 0.420E+01 0.315E-05 -.186E-04 -.189E-04
-.590E+01 -.733E+02 0.407E+02 0.570E+01 0.769E+02 -.435E+02 0.193E+00 -.409E+01 0.324E+01 0.120E-04 0.436E-04 -.199E-04
-.439E+02 -.466E+02 -.504E+02 0.462E+02 0.476E+02 0.540E+02 -.322E+01 -.513E+00 -.403E+01 0.241E-04 0.634E-05 0.297E-04
0.165E+02 0.754E+02 -.449E+02 -.162E+02 -.810E+02 0.479E+02 -.276E+00 0.515E+01 -.282E+01 0.792E-05 0.660E-04 -.441E-04
0.366E+02 -.196E+02 -.735E+02 -.380E+02 0.242E+02 0.777E+02 0.995E+00 -.451E+01 -.368E+01 0.233E-04 -.441E-04 -.385E-04
0.746E+02 0.325E+02 0.303E+02 -.788E+02 -.325E+02 -.343E+02 0.421E+01 -.205E+00 0.389E+01 0.405E-04 -.963E-05 0.374E-04
-.896E+02 0.153E+02 0.402E+01 0.953E+02 -.177E+02 -.397E+01 -.551E+01 0.182E+01 -.291E-01 -.467E-04 0.130E-04 0.264E-06
-.336E+02 -.322E+02 0.704E+02 0.327E+02 0.348E+02 -.755E+02 0.114E+01 -.289E+01 0.491E+01 0.248E-04 -.234E-04 0.294E-04
-.417E+02 -.479E+02 -.525E+02 0.415E+02 0.518E+02 0.568E+02 0.617E+00 -.388E+01 -.420E+01 0.110E-04 -.314E-04 -.170E-04
0.891E+02 -.185E+02 0.327E+01 -.949E+02 0.182E+02 -.356E+01 0.569E+01 0.202E+00 0.417E+00 -.471E-04 -.147E-04 0.137E-04
0.115E+02 -.508E+02 -.697E+02 -.100E+02 0.532E+02 0.749E+02 -.176E+01 -.204E+01 -.507E+01 0.128E-04 -.925E-05 0.420E-04
0.201E+02 -.655E+02 0.461E+02 -.181E+02 0.692E+02 -.504E+02 -.220E+01 -.348E+01 0.416E+01 0.771E-05 0.130E-04 -.120E-04
-.101E+03 0.263E+03 -.442E+02 0.129E+03 -.286E+03 0.430E+02 -.280E+02 0.235E+02 0.787E+00 -.339E-03 -.113E-03 0.172E-03
-.190E+03 0.213E+03 0.969E+01 0.196E+03 -.247E+03 -.473E+01 -.624E+01 0.340E+02 -.516E+01 0.189E-03 0.554E-04 0.117E-03
0.219E+03 0.498E+02 0.361E+02 -.234E+03 -.772E+02 -.349E+02 0.147E+02 0.280E+02 -.130E+01 0.709E-04 -.270E-03 0.173E-03
-----------------------------------------------------------------------------------------------
0.156E+02 -.572E+02 0.878E+01 0.568E-13 -.426E-13 0.355E-13 -.156E+02 0.572E+02 -.876E+01 0.296E-03 -.583E-03 0.769E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.35810 9.66397 10.15693 0.398941 -1.037379 0.980685
6.59594 11.34340 9.41179 -2.304062 -4.236983 -2.045975
7.09827 12.47080 9.65769 2.510932 5.134777 0.829217
4.67889 7.89401 11.39690 0.920777 0.062009 -0.300724
8.93419 10.38498 9.71556 -0.084294 -0.758734 0.443346
4.17999 11.39775 10.32769 0.061915 -0.851313 0.048512
6.04656 11.08346 8.45956 0.239989 1.055797 0.153416
7.05531 13.34799 8.96414 -0.006453 -0.462853 0.450302
7.78297 12.58938 10.53847 -0.868961 0.453866 -0.454402
4.72866 6.94203 11.91466 0.015082 -0.443507 0.168145
4.49548 8.70713 12.08804 -0.375477 0.091079 0.525469
3.87905 7.91012 10.64975 0.029318 -0.186270 -0.140196
9.96166 10.02428 9.72199 0.183528 -0.559126 0.017072
8.72327 10.90965 8.78122 0.218396 -0.259467 -0.194979
8.81806 11.11876 10.51406 0.427579 0.000445 0.120277
3.08781 11.34932 10.25360 -0.103891 -0.165486 0.121264
4.50582 11.78892 11.29415 -0.244673 0.397907 0.176250
4.58076 12.03933 9.54347 -0.274676 0.211271 -0.099626
6.00559 8.11226 10.82153 -0.050655 0.969730 -0.478837
8.00600 9.28536 9.97778 0.213992 -0.054259 -0.194256
4.71942 10.05244 10.23199 -0.907308 0.638496 -0.124959
-----------------------------------------------------------------------------------
total drift: 0.003851 0.007128 0.014661
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.6054527603 eV
energy without entropy= -112.6171175993 energy(sigma->0) = -112.60934104
d Force = 0.7868401E-01[-0.651E+00, 0.809E+00] d Energy = 0.1107106E+00-0.320E-01
d Force = 0.3805424E+02[ 0.382E+02, 0.379E+02] d Ewald = 0.3813287E+02-0.786E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.110711 1 .order -0.078684 -0.808708 0.651339
(g-gl).g = 0.161E+01 g.g = 0.168E+01 gl.gl = 0.344E+01
g(Force) = 0.168E+01 g(Stress)= 0.000E+00 ortho = 0.150E-01
gamma = 0.46801
trial = 0.47941
opt step = 0.28085 (harmonic = 0.26554) maximal distance =0.02649380
next E = -112.738062 (d E = -0.24332)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1217771E+00 (-0.9517326E+00)
number of electron 54.0000042 magnetization 0.0000000
augmentation part 2.4477124 magnetization -0.0000002
free energy = -0.112727221949E+03 energy without entropy= -0.112738851405E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1450760E-01 (-0.2626588E-01)
number of electron 54.0000042 magnetization 0.0000000
augmentation part 2.4498753 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9105
0.9105
free energy = -0.112741729548E+03 energy without entropy= -0.112753342592E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) : 0.3764380E-02 (-0.1052680E-02)
number of electron 54.0000042 magnetization 0.0000000
augmentation part 2.4482859 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3812
1.3812 1.3812
free energy = -0.112737965168E+03 energy without entropy= -0.112749575185E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.8403311E-03 (-0.3663685E-03)
number of electron 54.0000042 magnetization 0.0000000
augmentation part 2.4495527 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5049
2.2524 1.0180 1.2443
free energy = -0.112737124837E+03 energy without entropy= -0.112748732079E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6693685E-05 (-0.1305198E-03)
number of electron 54.0000042 magnetization 0.0000000
augmentation part 2.4492942 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4021
2.3596 1.2019 1.2019 0.8451
free energy = -0.112737131531E+03 energy without entropy= -0.112748737229E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 6) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3159054E-04 (-0.1855352E-04)
number of electron 54.0000042 magnetization 0.0000000
augmentation part 2.4490071 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3964
2.3861 1.3004 1.3004 0.9976 0.9976
free energy = -0.112737163121E+03 energy without entropy= -0.112748768771E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3698031E-04 (-0.3188797E-05)
number of electron 54.0000042 magnetization 0.0000000
augmentation part 2.4489962 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3998
2.4419 1.5640 1.5640 0.8369 0.9961 0.9961
free energy = -0.112737200102E+03 energy without entropy= -0.112748805959E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5134235E-04 (-0.7034980E-06)
number of electron 54.0000042 magnetization 0.0000000
augmentation part 2.4490314 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4430
2.7137 2.0936 1.1248 1.1248 0.9637 1.0401 1.0401
free energy = -0.112737251444E+03 energy without entropy= -0.112748857232E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 9) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.6859932E-04 (-0.1005592E-05)
number of electron 54.0000042 magnetization 0.0000000
augmentation part 2.4490862 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4503
2.6778 2.1460 1.3509 1.3509 1.1045 1.1045 0.9337 0.9337
free energy = -0.112737320043E+03 energy without entropy= -0.112748925782E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8110455E-04 (-0.6448298E-06)
number of electron 54.0000042 magnetization 0.0000000
augmentation part 2.4490970 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5563
3.3815 2.4628 1.5235 1.5235 0.8784 1.0789 1.0789 1.0399 1.0399
free energy = -0.112737401148E+03 energy without entropy= -0.112749006922E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5482823E-04 (-0.3783565E-06)
number of electron 54.0000042 magnetization 0.0000000
augmentation part 2.4490908 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5706
3.9104 2.4798 1.5184 1.5184 1.2332 1.2332 1.0528 1.0528 0.9090 0.7977
free energy = -0.112737455976E+03 energy without entropy= -0.112749061699E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4137160E-04 (-0.2976159E-06)
number of electron 54.0000042 magnetization 0.0000000
augmentation part 2.4490878 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6222
4.6543 2.6160 1.9881 1.3981 1.3981 1.0509 1.0509 1.0643 1.0643 0.8867
0.6727
free energy = -0.112737497348E+03 energy without entropy= -0.112749103014E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2430892E-04 (-0.1596947E-06)
number of electron 54.0000042 magnetization 0.0000000
augmentation part 2.4490931 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6972
5.5104 2.7311 2.0235 2.0235 1.0257 1.0257 1.1940 1.1940 1.1589 0.9316
0.9316 0.6164
free energy = -0.112737521656E+03 energy without entropy= -0.112749127321E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 14) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1718580E-04 (-0.9633031E-07)
number of electron 54.0000042 magnetization 0.0000000
augmentation part 2.4490936 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7032
6.0511 2.7083 2.3746 1.7300 1.4076 1.0892 1.0892 1.1489 1.1489 0.9587
0.9587 0.8756 0.6012
free energy = -0.112737538842E+03 energy without entropy= -0.112749144523E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 15) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9438807E-05 (-0.4596317E-07)
number of electron 54.0000042 magnetization 0.0000000
augmentation part 2.4490936 magnetization 0.0000001
free energy = -0.112737548281E+03 energy without entropy= -0.112749153965E+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 -94.3661 2 -58.3997 3 -58.5060 4 -59.1209 5 -59.3302
6 -59.4348 7 -42.2569 8 -41.9636 9 -42.0342 10 -41.6350
11 -41.6822 12 -41.4930 13 -41.7543 14 -41.8234 15 -42.0311
16 -41.9136 17 -42.0509 18 -41.9668 19 -80.1727 20 -80.2775
21 -80.2305
E-fermi : -5.5462 XC(G=0): -0.2545 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3312 1.00000
2 -24.7193 1.00000
3 -24.2566 1.00000
4 -18.9959 1.00000
5 -16.9987 1.00000
6 -16.7759 1.00000
7 -16.2241 1.00000
8 -14.5675 1.00000
9 -12.8206 1.00000
10 -11.9933 1.00000
11 -11.5835 1.00000
12 -11.2649 1.00000
13 -11.0246 1.00000
14 -10.8021 1.00000
15 -10.5025 1.00000
16 -10.2437 1.00000
17 -10.0684 1.00000
18 -9.8717 1.00000
19 -9.7542 1.00000
20 -8.6084 1.00000
21 -7.4381 1.00000
22 -7.1902 1.00000
23 -7.0932 1.00000
24 -6.7201 1.00000
25 -6.2921 1.00000
26 -6.2272 1.00001
27 -5.7146 0.99999
28 -1.8723 -0.00000
29 -1.4419 -0.00000
30 -0.7609 -0.00000
31 -0.3550 -0.00000
32 -0.1833 0.00000
33 -0.0437 0.00000
34 0.0946 0.00000
35 0.1872 0.00000
36 0.2216 0.00000
37 0.2796 0.00000
38 0.3185 0.00000
39 0.4037 0.00000
40 0.4486 0.00000
41 0.4604 0.00000
42 0.4791 0.00000
43 0.4992 0.00000
44 0.5172 0.00000
45 0.5362 0.00000
46 0.5581 0.00000
47 0.5969 0.00000
48 0.6492 0.00000
49 0.6697 0.00000
50 0.6858 0.00000
51 0.7061 0.00000
52 0.7516 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3312 1.00000
2 -24.7193 1.00000
3 -24.2566 1.00000
4 -18.9959 1.00000
5 -16.9987 1.00000
6 -16.7759 1.00000
7 -16.2241 1.00000
8 -14.5675 1.00000
9 -12.8206 1.00000
10 -11.9933 1.00000
11 -11.5835 1.00000
12 -11.2649 1.00000
13 -11.0246 1.00000
14 -10.8021 1.00000
15 -10.5025 1.00000
16 -10.2437 1.00000
17 -10.0684 1.00000
18 -9.8717 1.00000
19 -9.7542 1.00000
20 -8.6084 1.00000
21 -7.4381 1.00000
22 -7.1902 1.00000
23 -7.0932 1.00000
24 -6.7201 1.00000
25 -6.2921 1.00000
26 -6.2272 1.00001
27 -5.7146 0.99999
28 -1.8723 -0.00000
29 -1.4419 -0.00000
30 -0.7610 -0.00000
31 -0.3550 -0.00000
32 -0.1833 0.00000
33 -0.0437 0.00000
34 0.0946 0.00000
35 0.1872 0.00000
36 0.2216 0.00000
37 0.2795 0.00000
38 0.3185 0.00000
39 0.4037 0.00000
40 0.4486 0.00000
41 0.4604 0.00000
42 0.4791 0.00000
43 0.4991 0.00000
44 0.5172 0.00000
45 0.5362 0.00000
46 0.5581 0.00000
47 0.5969 0.00000
48 0.6492 0.00000
49 0.6696 0.00000
50 0.6857 0.00000
51 0.7061 0.00000
52 0.7516 0.00000
--------------------------------------------------------------------------------------------------------
soft 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 27.477 -0.011 0.001 -0.003 -0.021 0.002 -0.005
27.477 38.352 -0.016 0.001 -0.004 -0.029 0.002 -0.007
-0.011 -0.016 4.352 0.004 -0.001 8.120 0.006 -0.001
0.001 0.001 0.004 4.361 0.002 0.006 8.137 0.003
-0.003 -0.004 -0.001 0.002 4.354 -0.001 0.003 8.123
-0.021 -0.029 8.120 0.006 -0.001 15.159 0.012 -0.002
0.002 0.002 0.006 8.137 0.003 0.012 15.192 0.006
-0.005 -0.007 -0.001 0.003 8.123 -0.002 0.006 15.166
pseudopotential strength for first ion, spin component: 2
19.688 27.477 -0.011 0.001 -0.003 -0.021 0.002 -0.005
27.477 38.352 -0.016 0.001 -0.004 -0.029 0.002 -0.007
-0.011 -0.016 4.352 0.004 -0.001 8.120 0.006 -0.001
0.001 0.001 0.004 4.361 0.002 0.006 8.137 0.003
-0.003 -0.004 -0.001 0.002 4.354 -0.001 0.003 8.123
-0.021 -0.029 8.120 0.006 -0.001 15.159 0.012 -0.002
0.002 0.002 0.006 8.137 0.003 0.012 15.192 0.006
-0.005 -0.007 -0.001 0.003 8.123 -0.002 0.006 15.166
total augmentation occupancy for first ion, spin component: 1
9.963 -5.029 -0.528 -0.151 -0.238 0.232 0.045 0.099
-5.029 2.749 0.501 0.074 0.194 -0.187 -0.016 -0.071
-0.528 0.501 5.162 -1.288 -0.421 -1.552 0.445 0.179
-0.151 0.074 -1.288 2.238 -0.684 0.445 -0.571 0.237
-0.238 0.194 -0.421 -0.684 6.531 0.179 0.236 -2.154
0.232 -0.187 -1.552 0.445 0.179 0.495 -0.155 -0.071
0.045 -0.016 0.445 -0.571 0.236 -0.155 0.158 -0.083
0.099 -0.071 0.179 0.237 -2.154 -0.071 -0.083 0.740
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000
------------------------ 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 1647.69808 2623.69303 519.18601 186.63697 -670.97478 -479.77420
Hartree 2102.81667 3112.63692 1495.47379 126.47755 -526.89305 -391.70061
E(xc) -215.42555 -215.38987 -216.68910 0.16162 -0.33413 0.03035
Local -4307.55072 -6295.51903 -2596.96729 -303.31135 1196.65941 870.58351
n-local -88.44002 -89.40289 -100.80934 1.66221 -3.64128 -4.23435
augment 13.36601 13.91001 16.34738 -0.43290 0.49441 0.86224
Kinetic 848.47671 851.52376 881.65674 -13.54367 4.39919 3.73939
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.8853197 2.3960717 -0.8576599 -2.3495765 -0.2902311 -0.4936636
in kB 0.2517180 0.3199110 -0.1145103 -0.3137032 -0.0387501 -0.0659114
external PRESSURE = 0.1523729 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
-----------------------------------------------------------------------------------------------
-.291E+02 0.147E+02 0.773E-01 0.300E+02 -.100E+02 -.752E+00 -.966E+00 -.533E+01 0.101E+01 0.517E-04 0.286E-04 -.391E-04
0.878E+01 -.565E+02 0.994E+02 -.731E+01 0.532E+02 -.968E+02 -.209E+01 0.213E+01 -.352E+01 -.139E-03 -.209E-03 -.864E-04
-.628E+02 -.232E+03 0.142E+01 0.639E+02 0.234E+03 -.154E+01 -.469E+00 -.600E+00 0.153E+00 0.963E-04 0.186E-03 0.580E-04
0.161E+03 0.146E+03 -.110E+03 -.167E+03 -.147E+03 0.113E+03 0.633E+01 0.906E+00 -.244E+01 0.174E-03 0.315E-04 -.209E-04
-.227E+03 -.548E+02 0.367E+02 0.231E+03 0.594E+02 -.382E+02 -.379E+01 -.556E+01 0.180E+01 -.498E-04 0.195E-05 0.375E-04
0.180E+03 -.170E+03 -.235E+02 -.182E+03 0.175E+03 0.235E+02 0.218E+01 -.668E+01 -.349E-01 0.150E-03 0.963E-04 -.524E-06
0.248E+02 -.343E+01 0.862E+02 -.273E+02 0.310E+01 -.908E+02 0.248E+01 0.129E+01 0.447E+01 0.762E-07 -.191E-04 0.369E-04
-.496E+01 -.741E+02 0.419E+02 0.466E+01 0.786E+02 -.454E+02 0.349E+00 -.433E+01 0.358E+01 0.131E-04 -.305E-04 0.349E-04
-.446E+02 -.460E+02 -.513E+02 0.476E+02 0.470E+02 0.557E+02 -.345E+01 -.401E+00 -.436E+01 0.133E-04 0.648E-05 0.130E-04
0.169E+02 0.753E+02 -.452E+02 -.167E+02 -.808E+02 0.482E+02 -.216E+00 0.509E+01 -.283E+01 0.396E-04 -.516E-06 0.242E-04
0.367E+02 -.197E+02 -.738E+02 -.381E+02 0.243E+02 0.781E+02 0.995E+00 -.451E+01 -.370E+01 0.308E-04 -.289E-04 -.784E-05
0.752E+02 0.325E+02 0.298E+02 -.793E+02 -.325E+02 -.338E+02 0.424E+01 -.190E+00 0.382E+01 0.715E-04 0.133E-04 0.356E-04
-.893E+02 0.150E+02 0.405E+01 0.947E+02 -.173E+02 -.400E+01 -.539E+01 0.174E+01 -.126E-01 0.184E-05 -.691E-05 0.322E-04
-.339E+02 -.322E+02 0.708E+02 0.330E+02 0.349E+02 -.759E+02 0.113E+01 -.289E+01 0.495E+01 -.321E-05 -.201E-04 0.597E-04
-.419E+02 -.480E+02 -.530E+02 0.417E+02 0.521E+02 0.576E+02 0.631E+00 -.394E+01 -.431E+01 0.173E-04 -.224E-04 -.179E-04
0.891E+02 -.188E+02 0.325E+01 -.947E+02 0.185E+02 -.354E+01 0.564E+01 0.160E+00 0.418E+00 0.628E-04 -.514E-05 0.132E-04
0.116E+02 -.508E+02 -.702E+02 -.100E+02 0.534E+02 0.757E+02 -.179E+01 -.203E+01 -.517E+01 0.344E-04 -.298E-05 -.111E-04
0.200E+02 -.658E+02 0.463E+02 -.180E+02 0.696E+02 -.507E+02 -.224E+01 -.348E+01 0.420E+01 0.465E-04 -.227E-04 0.242E-04
-.102E+03 0.266E+03 -.409E+02 0.130E+03 -.289E+03 0.384E+02 -.278E+02 0.240E+02 0.208E+01 -.352E-03 -.239E-04 0.865E-05
-.191E+03 0.214E+03 0.126E+02 0.198E+03 -.248E+03 -.911E+01 -.626E+01 0.337E+02 -.350E+01 0.161E-03 0.287E-03 -.205E-03
0.219E+03 0.507E+02 0.389E+02 -.234E+03 -.782E+02 -.392E+02 0.141E+02 0.279E+02 0.312E+00 0.180E-03 0.973E-04 -.160E-03
-----------------------------------------------------------------------------------------------
0.164E+02 -.569E+02 0.310E+01 -.284E-13 0.426E-13 -.213E-13 -.164E+02 0.569E+02 -.308E+01 0.600E-03 0.356E-03 -.171E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.36913 9.66284 10.19718 -0.076569 -0.714346 0.338905
6.58268 11.32467 9.40527 -0.617420 -1.108233 -0.922844
7.11631 12.48659 9.66412 0.636536 1.479660 0.034949
4.68395 7.89804 11.39044 0.560497 -0.108752 -0.129188
8.92409 10.39312 9.71521 0.305437 -0.937540 0.270484
4.18547 11.39650 10.32652 -0.097328 -0.895943 -0.050316
6.05056 11.07319 8.46301 0.011676 0.954025 -0.156168
7.05223 13.33146 8.97560 0.045959 0.189910 0.014288
7.78464 12.57611 10.52850 -0.451907 0.597647 0.056730
4.72518 6.94641 11.91489 0.024936 -0.391885 0.132075
4.50277 8.70897 12.08244 -0.422665 0.137350 0.566089
3.87484 7.91197 10.65099 0.065714 -0.168533 -0.137702
9.96147 10.03541 9.72031 -0.068368 -0.516877 0.039309
8.71733 10.91538 8.78036 0.205019 -0.221814 -0.210341
8.80798 11.11795 10.51144 0.423978 0.171689 0.273353
3.09076 11.35411 10.25186 -0.045016 -0.193485 0.124595
4.50974 11.77953 11.28985 -0.196881 0.511748 0.343623
4.58742 12.03420 9.54406 -0.255754 0.320374 -0.151142
5.99405 8.11097 10.81624 0.351709 0.888309 -0.458632
7.99462 9.30067 9.96949 0.569993 -0.399827 -0.030680
4.72660 10.05726 10.22321 -0.969544 0.406523 0.052612
-----------------------------------------------------------------------------------
total drift: 0.009154 0.009478 0.015116
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.7375482811 eV
energy without entropy= -112.7491539652 energy(sigma->0) = -112.74141684
d Force = 0.1348409E+00[-0.867E-04, 0.270E+00] d Energy = 0.1320955E+00 0.275E-02
d Force =-0.1581201E+02[-0.158E+02,-0.158E+02] d Ewald =-0.1581796E+02 0.595E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1492224E+00 (-0.2227204E+01)
number of electron 54.0000070 magnetization 0.0000000
augmentation part 2.4379515 magnetization 0.0000000
free energy = -0.112886761229E+03 energy without entropy= -0.112898797632E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.4618914E-01 (-0.6273159E-01)
number of electron 54.0000070 magnetization 0.0000000
augmentation part 2.4462133 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9062
0.9062
free energy = -0.112932950366E+03 energy without entropy= -0.112944866501E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.6227468E-02 (-0.1864846E-02)
number of electron 54.0000070 magnetization 0.0000000
augmentation part 2.4416965 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3697
1.0556 1.6838
free energy = -0.112926722898E+03 energy without entropy= -0.112938492799E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1349758E-04 (-0.1191763E-02)
number of electron 54.0000070 magnetization 0.0000000
augmentation part 2.4393340 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4139
2.0673 1.0871 1.0871
free energy = -0.112926736395E+03 energy without entropy= -0.112938490653E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.2831371E-03 (-0.2621936E-03)
number of electron 54.0000070 magnetization 0.0000000
augmentation part 2.4411896 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3581
2.3504 0.8508 1.1155 1.1155
free energy = -0.112927019532E+03 energy without entropy= -0.112938788216E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4234893E-04 (-0.2580437E-04)
number of electron 54.0000070 magnetization 0.0000000
augmentation part 2.4409763 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3851
2.3574 1.0215 1.0215 1.2626 1.2626
free energy = -0.112927061881E+03 energy without entropy= -0.112938831510E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7497356E-04 (-0.5807068E-05)
number of electron 54.0000070 magnetization 0.0000000
augmentation part 2.4408163 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3993
2.5771 1.5268 1.5268 0.8635 0.9509 0.9509
free energy = -0.112927136855E+03 energy without entropy= -0.112938910108E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9434413E-04 (-0.2090816E-05)
number of electron 54.0000070 magnetization 0.0000000
augmentation part 2.4408409 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3912
2.5398 1.8142 1.3423 1.0778 0.9474 1.0083 1.0083
free energy = -0.112927231199E+03 energy without entropy= -0.112939005797E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1114191E-03 (-0.1590673E-05)
number of electron 54.0000070 magnetization 0.0000000
augmentation part 2.4409526 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5043
2.7481 2.5245 1.4815 1.4815 0.9155 0.9155 0.9839 0.9839
free energy = -0.112927342618E+03 energy without entropy= -0.112939119273E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 10) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1748314E-03 (-0.1522277E-05)
number of electron 54.0000070 magnetization 0.0000000
augmentation part 2.4410056 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5624
3.5503 2.5705 1.5359 1.5359 1.0103 1.0103 0.8480 1.0001 1.0001
free energy = -0.112927517450E+03 energy without entropy= -0.112939297317E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7768762E-04 (-0.8940132E-06)
number of electron 54.0000070 magnetization 0.0000000
augmentation part 2.4409979 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5064
3.8706 2.5653 1.5468 1.5468 1.0404 1.0404 1.0035 1.0035 0.7234 0.7234
free energy = -0.112927595137E+03 energy without entropy= -0.112939375059E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4207493E-04 (-0.2555532E-06)
number of electron 54.0000070 magnetization 0.0000000
augmentation part 2.4409689 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5288
4.1192 2.5423 1.6001 1.6001 0.8329 1.0467 1.0057 1.0644 1.0644 0.9703
0.9703
free energy = -0.112927637212E+03 energy without entropy= -0.112939416929E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 13) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.5542801E-04 (-0.2910215E-06)
number of electron 54.0000070 magnetization 0.0000000
augmentation part 2.4409572 magnetization -0.0000005
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6183
4.9546 2.6475 2.0763 1.5336 1.5336 1.1313 1.1313 0.9412 0.9412 0.9348
0.9348 0.6587
free energy = -0.112927692640E+03 energy without entropy= -0.112939472403E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3283559E-04 (-0.2071785E-06)
number of electron 54.0000070 magnetization -0.0000000
augmentation part 2.4409536 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6322
5.9096 2.6311 1.9144 1.5454 1.5454 1.0416 1.0416 1.0559 1.0559 0.9561
0.9561 0.9410 0.6241
free energy = -0.112927725476E+03 energy without entropy= -0.112939505309E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 15) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1264463E-04 (-0.8387004E-07)
number of electron 54.0000070 magnetization -0.0000000
augmentation part 2.4409566 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6625
6.4041 2.5632 2.1262 1.7004 1.3905 1.3905 1.3797 0.9736 0.9736 1.0253
1.0253 0.8527 0.8527 0.6173
free energy = -0.112927738120E+03 energy without entropy= -0.112939518060E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 16) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.1851399E-04 (-0.7795782E-07)
number of electron 54.0000070 magnetization -0.0000001
augmentation part 2.4409650 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7100
6.8988 3.0645 2.5805 1.7270 1.3131 1.3131 1.3401 1.0560 1.0560 1.0464
1.0464 0.9193 0.9193 0.7585 0.6105
free energy = -0.112927756634E+03 energy without entropy= -0.112939536837E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1189508E-04 (-0.4688844E-07)
number of electron 54.0000070 magnetization -0.0000001
augmentation part 2.4409676 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7125
7.3770 3.4578 2.5420 1.8251 1.2574 1.2574 1.3060 1.3060 1.0779 1.0779
0.9671 0.9671 0.9011 0.7959 0.6778 0.6071
free energy = -0.112927768529E+03 energy without entropy= -0.112939548782E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 18) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4331009E-05 (-0.1860627E-07)
number of electron 54.0000070 magnetization -0.0000001
augmentation part 2.4409676 magnetization 0.0000000
free energy = -0.112927772860E+03 energy without entropy= -0.112939553047E+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 -94.4485 2 -58.4617 3 -58.5859 4 -59.2794 5 -59.2738
6 -59.4154 7 -42.3653 8 -41.9896 9 -41.9848 10 -41.7120
11 -41.6204 12 -41.5536 13 -41.8565 14 -41.5934 15 -41.7461
16 -41.8637 17 -41.7654 18 -41.7366 19 -80.3304 20 -80.1915
21 -80.2695
E-fermi : -5.6164 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 -25.4081 1.00000
2 -24.6944 1.00000
3 -24.3324 1.00000
4 -18.8832 1.00000
5 -16.9382 1.00000
6 -16.6505 1.00000
7 -16.2254 1.00000
8 -14.6275 1.00000
9 -12.8110 1.00000
10 -12.0091 1.00000
11 -11.5790 1.00000
12 -11.2273 1.00000
13 -11.0201 1.00000
14 -10.6972 1.00000
15 -10.4548 1.00000
16 -10.1645 1.00000
17 -10.0505 1.00000
18 -9.8417 1.00000
19 -9.7706 1.00000
20 -8.6094 1.00000
21 -7.4054 1.00000
22 -7.2678 1.00000
23 -7.1505 1.00000
24 -6.6533 1.00000
25 -6.3040 1.00001
26 -6.1880 1.00020
27 -5.7845 0.99979
28 -1.8334 -0.00000
29 -1.5649 -0.00000
30 -0.9177 -0.00000
31 -0.3619 -0.00000
32 -0.1965 0.00000
33 -0.0403 0.00000
34 0.0959 0.00000
35 0.1577 0.00000
36 0.2233 0.00000
37 0.2803 0.00000
38 0.3140 0.00000
39 0.4161 0.00000
40 0.4569 0.00000
41 0.4633 0.00000
42 0.4792 0.00000
43 0.4971 0.00000
44 0.5196 0.00000
45 0.5369 0.00000
46 0.5597 0.00000
47 0.6066 0.00000
48 0.6349 0.00000
49 0.6597 0.00000
50 0.6812 0.00000
51 0.7072 0.00000
52 0.7488 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4081 1.00000
2 -24.6944 1.00000
3 -24.3324 1.00000
4 -18.8832 1.00000
5 -16.9382 1.00000
6 -16.6505 1.00000
7 -16.2254 1.00000
8 -14.6275 1.00000
9 -12.8110 1.00000
10 -12.0091 1.00000
11 -11.5790 1.00000
12 -11.2273 1.00000
13 -11.0201 1.00000
14 -10.6973 1.00000
15 -10.4548 1.00000
16 -10.1645 1.00000
17 -10.0505 1.00000
18 -9.8417 1.00000
19 -9.7706 1.00000
20 -8.6094 1.00000
21 -7.4054 1.00000
22 -7.2678 1.00000
23 -7.1505 1.00000
24 -6.6533 1.00000
25 -6.3040 1.00001
26 -6.1880 1.00020
27 -5.7845 0.99979
28 -1.8334 -0.00000
29 -1.5649 -0.00000
30 -0.9177 -0.00000
31 -0.3619 -0.00000
32 -0.1965 0.00000
33 -0.0403 0.00000
34 0.0959 0.00000
35 0.1577 0.00000
36 0.2233 0.00000
37 0.2803 0.00000
38 0.3141 0.00000
39 0.4161 0.00000
40 0.4569 0.00000
41 0.4633 0.00000
42 0.4793 0.00000
43 0.4971 0.00000
44 0.5196 0.00000
45 0.5369 0.00000
46 0.5597 0.00000
47 0.6066 0.00000
48 0.6349 0.00000
49 0.6597 0.00000
50 0.6812 0.00000
51 0.7072 0.00000
52 0.7488 0.00000
--------------------------------------------------------------------------------------------------------
soft 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 -0.011 -0.001 -0.004 -0.022 -0.002 -0.007
27.487 38.366 -0.016 -0.002 -0.005 -0.030 -0.003 -0.010
-0.011 -0.016 4.353 0.003 -0.000 8.122 0.006 -0.000
-0.001 -0.002 0.003 4.362 0.002 0.006 8.138 0.003
-0.004 -0.005 -0.000 0.002 4.353 -0.000 0.003 8.122
-0.022 -0.030 8.122 0.006 -0.000 15.164 0.011 -0.000
-0.002 -0.003 0.006 8.138 0.003 0.011 15.194 0.006
-0.007 -0.010 -0.000 0.003 8.122 -0.000 0.006 15.164
pseudopotential strength for first ion, spin component: 2
19.696 27.487 -0.011 -0.001 -0.004 -0.022 -0.002 -0.007
27.487 38.366 -0.016 -0.002 -0.005 -0.030 -0.003 -0.010
-0.011 -0.016 4.353 0.003 -0.000 8.122 0.006 -0.000
-0.001 -0.002 0.003 4.362 0.002 0.006 8.138 0.003
-0.004 -0.005 -0.000 0.002 4.353 -0.000 0.003 8.122
-0.022 -0.030 8.122 0.006 -0.000 15.164 0.011 -0.000
-0.002 -0.003 0.006 8.138 0.003 0.011 15.194 0.006
-0.007 -0.010 -0.000 0.003 8.122 -0.000 0.006 15.164
total augmentation occupancy for first ion, spin component: 1
9.718 -4.878 -0.734 0.125 -0.349 0.314 -0.066 0.141
-4.878 2.660 0.623 -0.096 0.263 -0.236 0.048 -0.097
-0.734 0.623 5.327 -1.421 -0.301 -1.615 0.492 0.135
0.125 -0.096 -1.421 2.256 -0.669 0.493 -0.578 0.230
-0.349 0.263 -0.301 -0.669 6.063 0.135 0.229 -1.976
0.314 -0.236 -1.615 0.493 0.135 0.519 -0.172 -0.054
-0.066 0.048 0.492 -0.578 0.229 -0.172 0.161 -0.080
0.141 -0.097 0.135 0.230 -1.976 -0.054 -0.080 0.672
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
------------------------ 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 1631.38580 2617.00994 514.57313 176.70970 -674.48756 -476.37408
Hartree 2096.59783 3096.89359 1490.34104 118.67655 -525.65738 -389.37188
E(xc) -215.00242 -214.95859 -216.28099 0.14175 -0.32794 0.02952
Local -4285.86890 -6272.27918 -2588.25308 -286.34613 1197.86977 864.80816
n-local -88.72283 -88.48584 -100.01166 2.01265 -3.94427 -4.28847
augment 13.43754 13.89341 16.36257 -0.44001 0.54964 0.85872
Kinetic 847.13657 847.30768 879.50669 -13.63728 5.05642 4.04793
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.0922697 0.3251466 -2.8181659 -2.8827745 -0.9413304 -0.2901106
in kB -0.0123194 0.0434119 -0.3762668 -0.3848930 -0.1256815 -0.0387340
external PRESSURE = -0.1150581 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
-----------------------------------------------------------------------------------------------
-.287E+02 0.115E+02 0.131E+02 0.296E+02 -.734E+01 -.128E+02 -.579E+00 -.433E+01 0.137E+00 0.536E-04 0.121E-03 -.806E-05
0.440E+01 -.567E+02 0.980E+02 -.249E+01 0.544E+02 -.951E+02 -.187E+01 0.247E+01 -.334E+01 0.867E-04 0.145E-03 0.201E-04
-.611E+02 -.226E+03 0.160E+01 0.619E+02 0.227E+03 -.173E+01 -.498E+00 -.103E+01 0.107E+00 0.251E-04 -.584E-04 0.589E-07
0.156E+03 0.147E+03 -.110E+03 -.162E+03 -.148E+03 0.112E+03 0.629E+01 0.116E+01 -.244E+01 0.781E-04 0.241E-05 -.183E-04
-.224E+03 -.580E+02 0.358E+02 0.228E+03 0.630E+02 -.373E+02 -.409E+01 -.492E+01 0.175E+01 0.933E-05 0.182E-03 -.283E-04
0.179E+03 -.175E+03 -.236E+02 -.181E+03 0.181E+03 0.237E+02 0.233E+01 -.627E+01 0.117E+00 0.613E-04 0.171E-03 -.199E-04
0.252E+02 -.475E+01 0.860E+02 -.280E+02 0.441E+01 -.911E+02 0.262E+01 0.115E+01 0.466E+01 0.250E-04 0.283E-04 0.178E-04
-.523E+01 -.732E+02 0.417E+02 0.492E+01 0.776E+02 -.452E+02 0.302E+00 -.431E+01 0.357E+01 0.964E-05 -.366E-04 0.161E-04
-.435E+02 -.454E+02 -.512E+02 0.462E+02 0.463E+02 0.554E+02 -.332E+01 -.427E+00 -.435E+01 -.150E-04 -.160E-04 -.307E-04
0.166E+02 0.747E+02 -.445E+02 -.163E+02 -.800E+02 0.473E+02 -.160E+00 0.504E+01 -.279E+01 -.303E-06 -.233E-04 0.474E-05
0.369E+02 -.186E+02 -.730E+02 -.381E+02 0.226E+02 0.766E+02 0.107E+01 -.427E+01 -.354E+01 0.987E-05 0.429E-05 0.283E-05
0.743E+02 0.328E+02 0.297E+02 -.782E+02 -.328E+02 -.335E+02 0.418E+01 -.195E+00 0.377E+01 -.174E-05 -.117E-04 -.447E-05
-.901E+02 0.151E+02 0.424E+01 0.963E+02 -.176E+02 -.420E+01 -.566E+01 0.182E+01 0.798E-02 -.419E-04 0.380E-04 -.419E-05
-.334E+02 -.322E+02 0.695E+02 0.326E+02 0.345E+02 -.739E+02 0.109E+01 -.280E+01 0.466E+01 -.580E-05 0.151E-04 0.288E-04
-.413E+02 -.480E+02 -.515E+02 0.412E+02 0.515E+02 0.553E+02 0.567E+00 -.380E+01 -.395E+01 -.946E-05 0.869E-05 -.325E-04
0.894E+02 -.194E+02 0.307E+01 -.953E+02 0.191E+02 -.335E+01 0.570E+01 0.109E+00 0.399E+00 0.185E-04 0.144E-04 -.435E-05
0.116E+02 -.514E+02 -.686E+02 -.103E+02 0.536E+02 0.732E+02 -.163E+01 -.207E+01 -.478E+01 0.192E-04 0.104E-04 -.185E-04
0.202E+02 -.658E+02 0.452E+02 -.185E+02 0.691E+02 -.489E+02 -.206E+01 -.343E+01 0.391E+01 0.247E-04 0.399E-05 0.688E-05
-.982E+02 0.265E+03 -.450E+02 0.126E+03 -.288E+03 0.442E+02 -.277E+02 0.240E+02 0.788E+00 -.104E-03 0.402E-04 0.490E-04
-.187E+03 0.212E+03 0.996E+01 0.193E+03 -.247E+03 -.534E+01 -.542E+01 0.342E+02 -.463E+01 0.288E-04 0.356E-03 -.602E-04
0.216E+03 0.548E+02 0.360E+02 -.229E+03 -.841E+02 -.355E+02 0.134E+02 0.292E+02 -.585E+00 0.224E-03 0.184E-03 -.513E-04
-----------------------------------------------------------------------------------------------
0.155E+02 -.613E+02 0.652E+01 -.568E-13 -.142E-13 -.355E-13 -.155E+02 0.613E+02 -.651E+01 0.496E-03 0.118E-02 -.134E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.35802 9.64866 10.16975 0.361762 -0.204805 0.417622
6.58099 11.31727 9.39130 0.052316 0.195875 -0.441986
7.11430 12.50440 9.65933 0.296961 0.222258 -0.028685
4.69149 7.89227 11.39325 0.476515 0.263573 0.002997
8.93926 10.36623 9.72125 -0.397640 0.128436 0.225721
4.17869 11.37857 10.32646 0.082940 0.321604 0.226394
6.04737 11.10226 8.45673 -0.151247 0.806781 -0.479333
7.05586 13.34971 8.96605 -0.011871 0.066149 0.084872
7.77362 12.60020 10.53828 -0.533429 0.498054 -0.146152
4.72871 6.93433 11.91750 0.145582 -0.218235 0.000041
4.48754 8.71030 12.09926 -0.199384 -0.286566 0.150494
3.87985 7.90680 10.64700 0.251104 -0.173173 -0.000787
9.96018 10.01488 9.72259 0.485193 -0.673629 0.044309
8.72679 10.90575 8.77664 0.304226 -0.486343 0.199767
8.82564 11.12228 10.51949 0.454076 -0.316379 -0.151312
3.08727 11.34589 10.25600 -0.208737 -0.157117 0.116660
4.50219 11.79846 11.30084 -0.359836 0.189091 -0.211484
4.57627 12.04541 9.54035 -0.412607 -0.076289 0.179391
6.01143 8.13092 10.81106 -0.319587 0.284820 -0.078559
8.01650 9.27902 9.97597 -0.096784 -0.199068 -0.004934
4.69986 10.06174 10.23188 -0.219554 -0.185037 -0.105038
-----------------------------------------------------------------------------------
total drift: -0.010341 0.004826 0.007331
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.9277728604 eV
energy without entropy= -112.9395530470 energy(sigma->0) = -112.93169959
d Force = 0.1907860E+00[ 0.794E-01, 0.302E+00] d Energy = 0.1902246E+00 0.561E-03
d Force = 0.2760700E+02[ 0.274E+02, 0.279E+02] d Ewald = 0.2760827E+02-0.127E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.190225 1 .order -0.190786 -0.302218 -0.079354
(g-gl).g = 0.652E+00 g.g = 0.687E+00 gl.gl = 0.168E+01
g(Force) = 0.687E+00 g(Stress)= 0.000E+00 ortho = 0.437E-03
gamma = 0.38837
trial = 0.43970
opt step = 0.59955 (harmonic = 0.59626) maximal distance =0.03962884
next E = -112.942171 (d E = -0.20462)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9043790E-02 (-0.2946730E+00)
number of electron 54.0000043 magnetization -0.0000001
augmentation part 2.4368802 magnetization -0.0000001
free energy = -0.112936812319E+03 energy without entropy= -0.112949056455E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5835763E-02 (-0.8041711E-02)
number of electron 54.0000043 magnetization -0.0000001
augmentation part 2.4393839 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9334
0.9334
free energy = -0.112942648082E+03 energy without entropy= -0.112954816496E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.7203914E-03 (-0.2372184E-03)
number of electron 54.0000043 magnetization -0.0000000
augmentation part 2.4382193 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4086
1.0502 1.7671
free energy = -0.112941927691E+03 energy without entropy= -0.112954005368E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6606056E-04 (-0.1514196E-03)
number of electron 54.0000043 magnetization -0.0000000
augmentation part 2.4375838 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4145
2.0769 1.0833 1.0833
free energy = -0.112941993751E+03 energy without entropy= -0.112954059241E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.2570928E-04 (-0.3400765E-04)
number of electron 54.0000043 magnetization -0.0000000
augmentation part 2.4381678 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3565
2.3451 0.8216 1.1297 1.1297
free energy = -0.112942019460E+03 energy without entropy= -0.112954098085E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3621587E-05 (-0.3102466E-05)
number of electron 54.0000043 magnetization -0.0000000
augmentation part 2.4381678 magnetization -0.0000000
free energy = -0.112942023082E+03 energy without entropy= -0.112954103466E+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 -94.4792 2 -58.4868 3 -58.6172 4 -59.3347 5 -59.2557
6 -59.4112 7 -42.4038 8 -42.0000 9 -41.9687 10 -41.7342
11 -41.5961 12 -41.5703 13 -41.8989 14 -41.5157 15 -41.6496
16 -41.8465 17 -41.6657 18 -41.6567 19 -80.3873 20 -80.1616
21 -80.2841
E-fermi : -5.6396 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 -25.4426 1.00000
2 -24.6994 1.00000
3 -24.3479 1.00000
4 -18.8453 1.00000
5 -16.9266 1.00000
6 -16.6072 1.00000
7 -16.2122 1.00000
8 -14.6482 1.00000
9 -12.8093 1.00000
10 -12.0149 1.00000
11 -11.5801 1.00000
12 -11.2176 1.00000
13 -11.0174 1.00000
14 -10.6696 1.00000
15 -10.4310 1.00000
16 -10.1404 1.00000
17 -10.0365 1.00000
18 -9.8295 1.00000
19 -9.7736 1.00000
20 -8.6133 1.00000
21 -7.4122 1.00000
22 -7.3136 1.00000
23 -7.1467 1.00000
24 -6.6286 1.00000
25 -6.2941 1.00002
26 -6.1693 1.00058
27 -5.8074 0.99940
28 -1.8497 -0.00000
29 -1.5837 -0.00000
30 -0.9756 -0.00000
31 -0.3533 -0.00000
32 -0.1940 0.00000
33 -0.0330 0.00000
34 0.0863 0.00000
35 0.1539 0.00000
36 0.2140 0.00000
37 0.2688 0.00000
38 0.3068 0.00000
39 0.4137 0.00000
40 0.4451 0.00000
41 0.4492 0.00000
42 0.4679 0.00000
43 0.4898 0.00000
44 0.5181 0.00000
45 0.5345 0.00000
46 0.5360 0.00000
47 0.5781 0.00000
48 0.6319 0.00000
49 0.6537 0.00000
50 0.6698 0.00000
51 0.6962 0.00000
52 0.7364 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4426 1.00000
2 -24.6994 1.00000
3 -24.3479 1.00000
4 -18.8453 1.00000
5 -16.9266 1.00000
6 -16.6072 1.00000
7 -16.2122 1.00000
8 -14.6482 1.00000
9 -12.8093 1.00000
10 -12.0149 1.00000
11 -11.5801 1.00000
12 -11.2176 1.00000
13 -11.0174 1.00000
14 -10.6696 1.00000
15 -10.4310 1.00000
16 -10.1404 1.00000
17 -10.0365 1.00000
18 -9.8295 1.00000
19 -9.7736 1.00000
20 -8.6133 1.00000
21 -7.4122 1.00000
22 -7.3136 1.00000
23 -7.1467 1.00000
24 -6.6286 1.00000
25 -6.2941 1.00002
26 -6.1693 1.00058
27 -5.8074 0.99940
28 -1.8497 -0.00000
29 -1.5837 -0.00000
30 -0.9757 -0.00000
31 -0.3533 -0.00000
32 -0.1941 0.00000
33 -0.0330 0.00000
34 0.0864 0.00000
35 0.1539 0.00000
36 0.2140 0.00000
37 0.2688 0.00000
38 0.3068 0.00000
39 0.4137 0.00000
40 0.4451 0.00000
41 0.4492 0.00000
42 0.4679 0.00000
43 0.4899 0.00000
44 0.5181 0.00000
45 0.5345 0.00000
46 0.5360 0.00000
47 0.5781 0.00000
48 0.6319 0.00000
49 0.6538 0.00000
50 0.6698 0.00000
51 0.6962 0.00000
52 0.7364 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.699 27.491 -0.011 -0.002 -0.004 -0.022 -0.004 -0.008
27.491 38.372 -0.016 -0.003 -0.006 -0.030 -0.005 -0.011
-0.011 -0.016 4.354 0.003 0.000 8.123 0.006 0.000
-0.002 -0.003 0.003 4.362 0.002 0.006 8.139 0.003
-0.004 -0.006 0.000 0.002 4.353 0.000 0.003 8.122
-0.022 -0.030 8.123 0.006 0.000 15.166 0.011 0.000
-0.004 -0.005 0.006 8.139 0.003 0.011 15.195 0.006
-0.008 -0.011 0.000 0.003 8.122 0.000 0.006 15.163
pseudopotential strength for first ion, spin component: 2
19.699 27.491 -0.011 -0.002 -0.004 -0.022 -0.004 -0.008
27.491 38.372 -0.016 -0.003 -0.006 -0.030 -0.005 -0.011
-0.011 -0.016 4.354 0.003 0.000 8.123 0.006 0.000
-0.002 -0.003 0.003 4.362 0.002 0.006 8.139 0.003
-0.004 -0.006 0.000 0.002 4.353 0.000 0.003 8.122
-0.022 -0.030 8.123 0.006 0.000 15.166 0.011 0.000
-0.004 -0.005 0.006 8.139 0.003 0.011 15.195 0.006
-0.008 -0.011 0.000 0.003 8.122 0.000 0.006 15.163
total augmentation occupancy for first ion, spin component: 1
9.643 -4.832 -0.814 0.226 -0.385 0.347 -0.106 0.155
-4.832 2.633 0.671 -0.157 0.285 -0.255 0.071 -0.105
-0.814 0.671 5.389 -1.472 -0.259 -1.639 0.510 0.120
0.226 -0.157 -1.472 2.268 -0.664 0.512 -0.583 0.228
-0.385 0.285 -0.259 -0.664 5.899 0.119 0.227 -1.914
0.347 -0.255 -1.639 0.512 0.119 0.528 -0.178 -0.048
-0.106 0.071 0.510 -0.583 0.227 -0.178 0.163 -0.079
0.155 -0.105 0.120 0.228 -1.914 -0.048 -0.079 0.648
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000
------------------------ 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 1625.43886 2614.50935 513.10965 173.07258 -675.78320 -475.12746
Hartree 2094.35681 3091.11940 1488.54608 115.84927 -525.14186 -388.52071
E(xc) -214.85439 -214.80677 -216.13760 0.13465 -0.32559 0.02932
Local -4277.97294 -6263.66412 -2585.34222 -280.16272 1198.23850 862.69843
n-local -88.81721 -88.15170 -99.71010 2.13642 -4.05836 -4.31109
augment 13.46300 13.88421 16.36445 -0.44286 0.57003 0.85672
Kinetic 846.72617 845.82074 878.75480 -13.66614 5.31359 4.14402
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.7155658 -0.3447490 -3.4707934 -3.0788043 -1.1868840 -0.2307709
in kB -0.0955386 -0.0460291 -0.4634022 -0.4110659 -0.1584666 -0.0308113
external PRESSURE = -0.2016566 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
-----------------------------------------------------------------------------------------------
-.285E+02 0.103E+02 0.178E+02 0.295E+02 -.635E+01 -.172E+02 -.447E+00 -.393E+01 -.187E+00 -.102E-01 -.102E-01 -.361E-02
0.287E+01 -.567E+02 0.975E+02 -.803E+00 0.547E+02 -.945E+02 -.178E+01 0.258E+01 -.327E+01 -.863E-02 -.511E-02 -.985E-02
-.605E+02 -.224E+03 0.167E+01 0.612E+02 0.225E+03 -.180E+01 -.505E+00 -.118E+01 0.956E-01 -.389E-02 0.705E-02 -.484E-02
0.154E+03 0.147E+03 -.110E+03 -.160E+03 -.148E+03 0.112E+03 0.628E+01 0.126E+01 -.244E+01 -.839E-02 -.984E-02 -.112E-02
-.223E+03 -.591E+02 0.355E+02 0.226E+03 0.643E+02 -.370E+02 -.420E+01 -.469E+01 0.174E+01 0.129E-02 -.106E-01 -.241E-02
0.178E+03 -.176E+03 -.236E+02 -.180E+03 0.183E+03 0.237E+02 0.238E+01 -.612E+01 0.171E+00 -.290E-02 -.179E-01 -.358E-02
0.254E+02 -.525E+01 0.859E+02 -.283E+02 0.492E+01 -.912E+02 0.267E+01 0.109E+01 0.473E+01 -.109E-02 -.164E-02 -.835E-03
-.533E+01 -.729E+02 0.416E+02 0.501E+01 0.773E+02 -.450E+02 0.285E+00 -.430E+01 0.357E+01 -.511E-03 0.558E-03 -.499E-03
-.431E+02 -.452E+02 -.511E+02 0.458E+02 0.461E+02 0.552E+02 -.328E+01 -.436E+00 -.434E+01 -.592E-03 0.156E-02 -.406E-03
0.165E+02 0.745E+02 -.443E+02 -.162E+02 -.797E+02 0.470E+02 -.140E+00 0.502E+01 -.278E+01 -.117E-02 -.105E-02 -.647E-03
0.369E+02 -.182E+02 -.726E+02 -.381E+02 0.219E+02 0.761E+02 0.110E+01 -.418E+01 -.349E+01 -.121E-02 -.219E-02 -.454E-03
0.740E+02 0.329E+02 0.296E+02 -.778E+02 -.329E+02 -.334E+02 0.415E+01 -.196E+00 0.376E+01 -.249E-03 -.168E-02 -.479E-03
-.904E+02 0.151E+02 0.431E+01 0.969E+02 -.177E+02 -.428E+01 -.576E+01 0.185E+01 0.161E-01 -.127E-02 -.112E-02 -.413E-03
-.333E+02 -.322E+02 0.690E+02 0.325E+02 0.344E+02 -.732E+02 0.108E+01 -.277E+01 0.457E+01 -.656E-03 -.100E-02 -.116E-02
-.411E+02 -.480E+02 -.509E+02 0.410E+02 0.513E+02 0.544E+02 0.546E+00 -.374E+01 -.383E+01 -.208E-05 -.484E-03 -.540E-04
0.896E+02 -.196E+02 0.300E+01 -.955E+02 0.193E+02 -.328E+01 0.572E+01 0.910E-01 0.392E+00 0.639E-03 -.315E-02 -.534E-03
0.116E+02 -.515E+02 -.680E+02 -.104E+02 0.537E+02 0.723E+02 -.157E+01 -.208E+01 -.465E+01 -.501E-03 -.217E-02 -.293E-04
0.202E+02 -.658E+02 0.448E+02 -.187E+02 0.689E+02 -.483E+02 -.200E+01 -.340E+01 0.381E+01 0.543E-04 -.163E-02 -.150E-02
-.968E+02 0.264E+03 -.466E+02 0.124E+03 -.288E+03 0.463E+02 -.277E+02 0.240E+02 0.309E+00 -.395E-02 -.306E-02 -.106E-01
-.186E+03 0.211E+03 0.906E+01 0.191E+03 -.246E+03 -.404E+01 -.509E+01 0.344E+02 -.502E+01 0.688E-02 -.209E-01 -.352E-02
0.214E+03 0.564E+02 0.350E+02 -.227E+03 -.865E+02 -.342E+02 0.131E+02 0.296E+02 -.904E+00 -.297E-01 -.113E-01 -.364E-04
-----------------------------------------------------------------------------------------------
0.152E+02 -.628E+02 0.781E+01 0.284E-13 0.284E-13 0.284E-13 -.151E+02 0.629E+02 -.775E+01 -.661E-01 -.959E-01 -.466E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.35398 9.64350 10.15978 0.512938 0.001364 0.443878
6.58037 11.31458 9.38623 0.278679 0.628536 -0.273754
7.11356 12.51087 9.65759 0.192394 -0.194405 -0.041031
4.69423 7.89017 11.39428 0.436597 0.390324 0.048444
8.94477 10.35646 9.72345 -0.658928 0.503173 0.204845
4.17622 11.37205 10.32644 0.122611 0.782045 0.319574
6.04621 11.11282 8.45444 -0.212334 0.756546 -0.596659
7.05717 13.35634 8.96258 -0.033301 0.021761 0.109390
7.76961 12.60895 10.54183 -0.562961 0.462739 -0.220912
4.72999 6.92994 11.91845 0.187500 -0.155862 -0.046186
4.48200 8.71079 12.10538 -0.117564 -0.430060 0.006356
3.88168 7.90493 10.64555 0.316828 -0.174258 0.047882
9.95971 10.00741 9.72342 0.701668 -0.734349 0.045031
8.73023 10.90225 8.77528 0.337549 -0.577407 0.337313
8.83207 11.12386 10.52242 0.462371 -0.483572 -0.288590
3.08600 11.34290 10.25750 -0.269875 -0.141235 0.113838
4.49945 11.80535 11.30484 -0.411403 0.072977 -0.393651
4.57221 12.04948 9.53900 -0.463272 -0.215718 0.288697
6.01775 8.13817 10.80918 -0.559374 0.047175 0.066551
8.02445 9.27115 9.97833 -0.312862 -0.131908 -0.005576
4.69013 10.06337 10.23503 0.052738 -0.427868 -0.165440
-----------------------------------------------------------------------------------
total drift: -0.002323 0.005246 0.006467
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.9420230819 eV
energy without entropy= -112.9541034659 energy(sigma->0) = -112.94604988
d Force = 0.1443844E-01[ 0.272E-04, 0.288E-01] d Energy = 0.1425022E-01 0.188E-03
d Force = 0.9910919E+01[ 0.988E+01, 0.994E+01] d Ewald = 0.9910969E+01-0.501E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1232306E+00 (-0.9935804E+00)
number of electron 53.9999996 magnetization -0.0000000
augmentation part 2.4332342 magnetization -0.0000000
free energy = -0.113065250067E+03 energy without entropy= -0.113077255744E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1760957E-01 (-0.2425174E-01)
number of electron 53.9999997 magnetization -0.0000000
augmentation part 2.4379940 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9605
0.9605
free energy = -0.113082859634E+03 energy without entropy= -0.113095139234E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1989714E-02 (-0.8936032E-03)
number of electron 53.9999997 magnetization -0.0000000
augmentation part 2.4346878 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4188
0.9530 1.8845
free energy = -0.113080869920E+03 energy without entropy= -0.113093155384E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3074178E-03 (-0.5442042E-03)
number of electron 53.9999997 magnetization -0.0000000
augmentation part 2.4336689 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3532
2.2135 0.9230 0.9230
free energy = -0.113081177338E+03 energy without entropy= -0.113093363150E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.6498865E-04 (-0.1020175E-03)
number of electron 53.9999997 magnetization -0.0000000
augmentation part 2.4343729 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3178
2.4068 1.0166 1.0166 0.8310
free energy = -0.113081242327E+03 energy without entropy= -0.113093447905E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3768427E-04 (-0.2012932E-04)
number of electron 53.9999997 magnetization -0.0000000
augmentation part 2.4344447 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3145
2.3620 0.9740 0.9740 1.1312 1.1312
free energy = -0.113081280011E+03 energy without entropy= -0.113093496530E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3353551E-04 (-0.2434299E-05)
number of electron 53.9999997 magnetization -0.0000000
augmentation part 2.4344857 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3820
2.5597 1.4656 1.4656 0.8710 0.9649 0.9649
free energy = -0.113081313546E+03 energy without entropy= -0.113093525954E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 8) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.5130301E-04 (-0.1217731E-05)
number of electron 53.9999997 magnetization -0.0000000
augmentation part 2.4345078 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3699
2.5289 1.5691 1.5691 1.0173 1.0173 0.9439 0.9439
free energy = -0.113081364849E+03 energy without entropy= -0.113093575007E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3522960E-04 (-0.6529977E-06)
number of electron 53.9999997 magnetization -0.0000000
augmentation part 2.4345290 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3930
2.5750 1.9595 1.3927 1.3927 0.9966 0.9966 0.9153 0.9153
free energy = -0.113081400079E+03 energy without entropy= -0.113093610228E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 10) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.4260368E-04 (-0.3121838E-06)
number of electron 53.9999997 magnetization -0.0000000
augmentation part 2.4345356 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4901
2.9933 2.4588 1.4870 1.4870 1.0334 1.0334 0.8788 1.0198 1.0198
free energy = -0.113081442683E+03 energy without entropy= -0.113093651170E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3590486E-04 (-0.2705888E-06)
number of electron 53.9999997 magnetization -0.0000000
augmentation part 2.4345408 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4586
3.0022 2.4683 1.5347 1.5347 1.0289 1.0289 1.1308 1.1308 0.8633 0.8633
free energy = -0.113081478587E+03 energy without entropy= -0.113093685988E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2238146E-04 (-0.1168958E-06)
number of electron 53.9999997 magnetization -0.0000000
augmentation part 2.4345383 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5529
3.6061 2.5438 1.6852 1.6852 1.3490 1.3490 1.0408 1.0408 0.9521 0.9521
0.8781
free energy = -0.113081500969E+03 energy without entropy= -0.113093708724E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 13) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2437222E-04 (-0.1438371E-06)
number of electron 53.9999997 magnetization -0.0000000
augmentation part 2.4345338 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5599
4.2928 2.5388 1.8373 1.8373 1.2724 1.2724 1.0305 1.0305 1.0010 0.8568
0.8747 0.8747
free energy = -0.113081525341E+03 energy without entropy= -0.113093733341E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 14) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8270026E-05 (-0.5027413E-07)
number of electron 53.9999997 magnetization -0.0000000
augmentation part 2.4345338 magnetization 0.0000000
free energy = -0.113081533611E+03 energy without entropy= -0.113093741200E+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 -94.5134 2 -58.5221 3 -58.6331 4 -59.3709 5 -59.2711
6 -59.3665 7 -42.3400 8 -41.9731 9 -42.0348 10 -41.6170
11 -41.5981 12 -41.4994 13 -41.6253 14 -41.5734 15 -41.7515
16 -41.7318 17 -41.7159 18 -41.6804 19 -80.4795 20 -80.1918
21 -80.2005
E-fermi : -5.6703 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 -25.4487 1.00000
2 -24.6657 1.00000
3 -24.4010 1.00000
4 -18.8424 1.00000
5 -16.9214 1.00000
6 -16.5558 1.00000
7 -16.1917 1.00000
8 -14.6008 1.00000
9 -12.8420 1.00000
10 -11.9805 1.00000
11 -11.5775 1.00000
12 -11.1767 1.00000
13 -10.9678 1.00000
14 -10.6648 1.00000
15 -10.4590 1.00000
16 -10.1447 1.00000
17 -10.0493 1.00000
18 -9.7874 1.00000
19 -9.7283 1.00000
20 -8.5979 1.00000
21 -7.4424 1.00000
22 -7.3471 1.00000
23 -7.1348 1.00000
24 -6.6017 1.00000
25 -6.3423 1.00001
26 -6.1880 1.00077
27 -5.8379 0.99922
28 -1.8740 -0.00000
29 -1.5817 -0.00000
30 -1.0169 -0.00000
31 -0.3594 -0.00000
32 -0.1956 0.00000
33 -0.0471 0.00000
34 0.0858 0.00000
35 0.1329 0.00000
36 0.2221 0.00000
37 0.2760 0.00000
38 0.3051 0.00000
39 0.4123 0.00000
40 0.4486 0.00000
41 0.4558 0.00000
42 0.4768 0.00000
43 0.4933 0.00000
44 0.5139 0.00000
45 0.5353 0.00000
46 0.5521 0.00000
47 0.6025 0.00000
48 0.6295 0.00000
49 0.6625 0.00000
50 0.6646 0.00000
51 0.7056 0.00000
52 0.7416 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4487 1.00000
2 -24.6657 1.00000
3 -24.4010 1.00000
4 -18.8424 1.00000
5 -16.9214 1.00000
6 -16.5558 1.00000
7 -16.1917 1.00000
8 -14.6008 1.00000
9 -12.8420 1.00000
10 -11.9805 1.00000
11 -11.5775 1.00000
12 -11.1767 1.00000
13 -10.9678 1.00000
14 -10.6648 1.00000
15 -10.4590 1.00000
16 -10.1447 1.00000
17 -10.0493 1.00000
18 -9.7874 1.00000
19 -9.7283 1.00000
20 -8.5979 1.00000
21 -7.4424 1.00000
22 -7.3471 1.00000
23 -7.1348 1.00000
24 -6.6017 1.00000
25 -6.3423 1.00001
26 -6.1880 1.00077
27 -5.8379 0.99922
28 -1.8740 -0.00000
29 -1.5817 -0.00000
30 -1.0169 -0.00000
31 -0.3594 -0.00000
32 -0.1956 0.00000
33 -0.0471 0.00000
34 0.0857 0.00000
35 0.1329 0.00000
36 0.2221 0.00000
37 0.2760 0.00000
38 0.3051 0.00000
39 0.4123 0.00000
40 0.4486 0.00000
41 0.4558 0.00000
42 0.4768 0.00000
43 0.4933 0.00000
44 0.5139 0.00000
45 0.5353 0.00000
46 0.5521 0.00000
47 0.6025 0.00000
48 0.6295 0.00000
49 0.6625 0.00000
50 0.6646 0.00000
51 0.7056 0.00000
52 0.7416 0.00000
--------------------------------------------------------------------------------------------------------
soft 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 -0.012 -0.002 -0.004 -0.022 -0.005 -0.007
27.495 38.377 -0.016 -0.003 -0.005 -0.030 -0.006 -0.009
-0.012 -0.016 4.354 0.003 0.000 8.124 0.006 0.001
-0.002 -0.003 0.003 4.362 0.002 0.006 8.139 0.003
-0.004 -0.005 0.000 0.002 4.352 0.001 0.003 8.121
-0.022 -0.030 8.124 0.006 0.001 15.167 0.011 0.001
-0.005 -0.006 0.006 8.139 0.003 0.011 15.195 0.006
-0.007 -0.009 0.001 0.003 8.121 0.001 0.006 15.162
pseudopotential strength for first ion, spin component: 2
19.701 27.495 -0.012 -0.002 -0.004 -0.022 -0.005 -0.007
27.495 38.377 -0.016 -0.003 -0.005 -0.030 -0.006 -0.009
-0.012 -0.016 4.354 0.003 0.000 8.124 0.006 0.001
-0.002 -0.003 0.003 4.362 0.002 0.006 8.139 0.003
-0.004 -0.005 0.000 0.002 4.352 0.001 0.003 8.121
-0.022 -0.030 8.124 0.006 0.001 15.167 0.011 0.001
-0.005 -0.006 0.006 8.139 0.003 0.011 15.195 0.006
-0.007 -0.009 0.001 0.003 8.121 0.001 0.006 15.162
total augmentation occupancy for first ion, spin component: 1
9.519 -4.761 -1.105 0.380 -0.298 0.459 -0.167 0.120
-4.761 2.597 0.842 -0.251 0.229 -0.320 0.106 -0.083
-1.105 0.842 5.419 -1.527 -0.184 -1.655 0.530 0.089
0.380 -0.251 -1.527 2.281 -0.669 0.532 -0.587 0.229
-0.298 0.229 -0.184 -0.669 5.701 0.089 0.228 -1.837
0.459 -0.320 -1.655 0.532 0.089 0.535 -0.186 -0.036
-0.167 0.106 0.530 -0.587 0.228 -0.186 0.165 -0.080
0.120 -0.083 0.089 0.229 -1.837 -0.036 -0.080 0.620
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
------------------------ 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 1609.24461 2610.37959 518.24987 174.09831 -674.68172 -474.22570
Hartree 2086.80968 3084.80504 1487.52814 112.07852 -525.19791 -386.76623
E(xc) -214.72779 -214.65505 -215.98506 0.14694 -0.31752 0.02651
Local -4256.02620 -6252.67809 -2588.33970 -276.15015 1197.66009 859.69217
n-local -88.85904 -87.93319 -99.47745 2.23240 -4.14354 -4.32632
augment 13.50699 13.83003 16.32255 -0.48404 0.56344 0.86783
Kinetic 846.88840 844.23324 877.59875 -14.40061 5.04440 4.56074
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2191956 -1.0742832 -3.1587382 -2.4786414 -1.0727642 -0.1710115
in kB -0.2962954 -0.1434327 -0.4217382 -0.3309352 -0.1432299 -0.0228326
external PRESSURE = -0.2871554 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
-----------------------------------------------------------------------------------------------
-.273E+02 0.451E+01 0.232E+02 0.282E+02 -.131E+01 -.222E+02 -.648E+00 -.258E+01 -.746E+00 0.383E-04 -.137E-03 0.286E-04
0.291E+01 -.534E+02 0.984E+02 -.109E+01 0.512E+02 -.956E+02 -.171E+01 0.255E+01 -.304E+01 0.147E-04 0.695E-04 0.307E-04
-.610E+02 -.222E+03 0.169E+01 0.616E+02 0.223E+03 -.195E+01 -.561E+00 -.103E+01 0.111E-01 0.162E-05 0.573E-04 -.134E-04
0.153E+03 0.148E+03 -.113E+03 -.159E+03 -.150E+03 0.115E+03 0.624E+01 0.105E+01 -.253E+01 0.343E-03 -.178E-03 -.888E-04
-.222E+03 -.601E+02 0.336E+02 0.226E+03 0.649E+02 -.352E+02 -.360E+01 -.508E+01 0.161E+01 -.169E-03 -.444E-04 0.121E-05
0.174E+03 -.175E+03 -.247E+02 -.176E+03 0.182E+03 0.247E+02 0.202E+01 -.610E+01 0.358E-01 0.319E-03 0.539E-04 0.583E-04
0.259E+02 -.643E+01 0.850E+02 -.288E+02 0.617E+01 -.902E+02 0.272E+01 0.938E+00 0.469E+01 0.262E-04 -.107E-04 0.160E-04
-.534E+01 -.727E+02 0.413E+02 0.500E+01 0.769E+02 -.446E+02 0.282E+00 -.426E+01 0.352E+01 0.236E-04 0.680E-05 0.242E-04
-.422E+02 -.455E+02 -.517E+02 0.451E+02 0.464E+02 0.561E+02 -.324E+01 -.565E+00 -.449E+01 -.166E-04 0.212E-04 -.101E-04
0.166E+02 0.742E+02 -.435E+02 -.163E+02 -.789E+02 0.459E+02 -.648E-01 0.487E+01 -.263E+01 0.625E-04 -.587E-04 -.292E-04
0.378E+02 -.175E+02 -.726E+02 -.391E+02 0.212E+02 0.761E+02 0.126E+01 -.409E+01 -.352E+01 0.826E-04 -.381E-04 -.284E-04
0.737E+02 0.338E+02 0.295E+02 -.773E+02 -.338E+02 -.330E+02 0.409E+01 -.126E+00 0.370E+01 0.102E-03 -.567E-04 -.473E-05
-.888E+02 0.156E+02 0.450E+01 0.940E+02 -.178E+02 -.449E+01 -.531E+01 0.182E+01 0.515E-01 -.513E-04 -.278E-04 -.204E-05
-.337E+02 -.318E+02 0.692E+02 0.329E+02 0.341E+02 -.737E+02 0.991E+00 -.277E+01 0.471E+01 -.481E-04 0.187E-04 -.281E-04
-.416E+02 -.485E+02 -.507E+02 0.415E+02 0.521E+02 0.546E+02 0.397E+00 -.390E+01 -.393E+01 -.497E-04 0.318E-04 0.213E-04
0.892E+02 -.189E+02 0.297E+01 -.949E+02 0.187E+02 -.322E+01 0.560E+01 0.192E+00 0.398E+00 0.138E-03 -.198E-04 0.888E-05
0.117E+02 -.519E+02 -.678E+02 -.104E+02 0.541E+02 0.723E+02 -.154E+01 -.220E+01 -.474E+01 0.940E-04 -.105E-04 -.161E-05
0.203E+02 -.655E+02 0.450E+02 -.187E+02 0.688E+02 -.487E+02 -.194E+01 -.345E+01 0.391E+01 0.903E-04 -.877E-05 0.161E-04
-.964E+02 0.263E+03 -.470E+02 0.124E+03 -.287E+03 0.469E+02 -.277E+02 0.238E+02 0.400E+00 -.123E-06 -.272E-03 0.757E-04
-.186E+03 0.211E+03 0.879E+01 0.191E+03 -.246E+03 -.366E+01 -.553E+01 0.349E+02 -.511E+01 -.674E-04 -.447E-03 0.161E-04
0.213E+03 0.547E+02 0.362E+02 -.226E+03 -.848E+02 -.354E+02 0.134E+02 0.299E+02 -.955E+00 0.268E-03 -.159E-03 -.322E-04
-----------------------------------------------------------------------------------------------
0.149E+02 -.640E+02 0.866E+01 0.568E-13 0.284E-13 0.284E-13 -.149E+02 0.639E+02 -.867E+01 0.120E-02 -.121E-02 0.585E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.35830 9.63413 10.15170 0.301934 0.622843 0.254182
6.58559 11.32398 9.37074 0.109101 0.354000 -0.263882
7.11661 12.51825 9.65348 0.054131 -0.050084 -0.248578
4.70917 7.89522 11.39725 -0.015906 -0.101037 0.106148
8.93983 10.35009 9.73211 0.492282 -0.238391 0.012039
4.17452 11.37796 10.33367 -0.343213 0.385024 0.105157
6.03926 11.14930 8.43670 -0.109160 0.679646 -0.454434
7.05882 13.36892 8.95874 -0.053681 -0.073469 0.177655
7.74949 12.63544 10.54328 -0.372342 0.365719 -0.069691
4.73659 6.91839 11.91912 0.262147 0.195448 -0.216163
4.46922 8.70188 12.11667 0.002279 -0.387171 -0.045107
3.89221 7.89754 10.64400 0.425780 -0.139489 0.176498
9.97482 9.97710 9.72596 -0.091288 -0.362078 0.061267
8.74419 10.88273 8.78049 0.225312 -0.465776 0.203812
8.85430 11.11573 10.52119 0.286087 -0.301982 -0.043282
3.07755 11.33424 10.26283 -0.060248 -0.042317 0.144457
4.48508 11.81956 11.30316 -0.270746 0.059034 -0.185454
4.55428 12.05200 9.54311 -0.346991 -0.154441 0.177273
6.01654 8.15247 10.80727 -0.482603 -0.341144 0.260342
8.03183 9.25381 9.98250 -0.491101 0.123076 0.021664
4.67361 10.05660 10.23700 0.478226 -0.127411 -0.173903
-----------------------------------------------------------------------------------
total drift: -0.005295 -0.016703 -0.002271
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -113.0815336112 eV
energy without entropy= -113.0937411997 energy(sigma->0) = -113.08560281
d Force = 0.1397999E+00[ 0.884E-01, 0.191E+00] d Energy = 0.1395105E+00 0.289E-03
d Force = 0.1518504E+02[ 0.152E+02, 0.152E+02] d Ewald = 0.1518376E+02 0.128E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.139511 1 .order -0.139800 -0.191221 -0.088378
(g-gl).g = 0.425E+00 g.g = 0.405E+00 gl.gl = 0.687E+00
g(Force) = 0.405E+00 g(Stress)= 0.000E+00 ortho = 0.170E-03
gamma = 0.61780
trial = 0.47167
opt step = 0.87699 (harmonic = 0.87699) maximal distance =0.06782076
next E = -113.119797 (d E = -0.17777)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2756361E-01 (-0.7308389E+00)
number of electron 53.9999984 magnetization -0.0000000
augmentation part 2.4300410 magnetization 0.0000000
free energy = -0.113109088952E+03 energy without entropy= -0.113121145883E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1268484E-01 (-0.1777432E-01)
number of electron 53.9999985 magnetization -0.0000000
augmentation part 2.4342418 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9585
0.9585
free energy = -0.113121773791E+03 energy without entropy= -0.113134064720E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1420234E-02 (-0.6423226E-03)
number of electron 53.9999984 magnetization -0.0000000
augmentation part 2.4314839 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4262
0.9565 1.8960
free energy = -0.113120353557E+03 energy without entropy= -0.113132638002E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2624186E-03 (-0.4142003E-03)
number of electron 53.9999984 magnetization -0.0000000
augmentation part 2.4304997 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3481
2.2013 0.9215 0.9215
free energy = -0.113120615975E+03 energy without entropy= -0.113132815719E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.2053441E-04 (-0.7625887E-04)
number of electron 53.9999984 magnetization -0.0000000
augmentation part 2.4311595 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3141
2.3985 1.0154 1.0154 0.8272
free energy = -0.113120636510E+03 energy without entropy= -0.113132854897E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2103893E-04 (-0.1547884E-04)
number of electron 53.9999984 magnetization -0.0000000
augmentation part 2.4312484 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3085
2.3616 0.9722 0.9722 1.1183 1.1183
free energy = -0.113120657549E+03 energy without entropy= -0.113132884105E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1702559E-04 (-0.1599944E-05)
number of electron 53.9999984 magnetization -0.0000000
augmentation part 2.4312634 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3865
2.5638 1.4697 1.4697 0.8714 0.9721 0.9721
free energy = -0.113120674574E+03 energy without entropy= -0.113132897977E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 8) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.3004670E-04 (-0.1150101E-05)
number of electron 53.9999984 magnetization -0.0000000
augmentation part 2.4312940 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3628
2.5249 1.5738 1.5738 1.0040 1.0040 0.9294 0.9294
free energy = -0.113120704621E+03 energy without entropy= -0.113132925414E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1986131E-04 (-0.4526972E-06)
number of electron 53.9999984 magnetization -0.0000000
augmentation part 2.4312974 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3639
2.5663 1.8272 1.3016 1.3016 1.0224 1.0224 0.9347 0.9347
free energy = -0.113120724482E+03 energy without entropy= -0.113132944602E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2418278E-04 (-0.2557152E-06)
number of electron 53.9999984 magnetization -0.0000000
augmentation part 2.4313075 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4360
2.8255 2.3724 1.4351 1.4351 1.0315 1.0315 0.8560 0.9682 0.9682
free energy = -0.113120748665E+03 energy without entropy= -0.113132967653E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2611273E-04 (-0.2044400E-06)
number of electron 53.9999984 magnetization -0.0000000
augmentation part 2.4313128 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4328
3.1148 2.4682 1.4750 1.4750 1.0796 1.0796 1.0605 1.0605 0.8568 0.6583
free energy = -0.113120774778E+03 energy without entropy= -0.113132992077E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1241927E-04 (-0.1042934E-06)
number of electron 53.9999984 magnetization 0.0000000
augmentation part 2.4313120 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3850
3.0424 2.4377 1.4875 1.4875 1.1620 1.1620 1.0286 1.0286 0.8817 0.8817
0.6354
free energy = -0.113120787197E+03 energy without entropy= -0.113133004318E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 13) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.9978491E-05 (-0.5228415E-07)
number of electron 53.9999984 magnetization 0.0000000
augmentation part 2.4313120 magnetization -0.0000002
free energy = -0.113120797176E+03 energy without entropy= -0.113133014564E+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 -94.5439 2 -58.5571 3 -58.6498 4 -59.4022 5 -59.2907
6 -59.3309 7 -42.2859 8 -41.9509 9 -42.0920 10 -41.5152
11 -41.5911 12 -41.4350 13 -41.4143 14 -41.6268 15 -41.8457
16 -41.6361 17 -41.7628 18 -41.7030 19 -80.5611 20 -80.2203
21 -80.1299
E-fermi : -5.6876 XC(G=0): -0.2600 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4988 1.00000
2 -24.6290 1.00000
3 -24.4130 1.00000
4 -18.8424 1.00000
5 -16.9246 1.00000
6 -16.5139 1.00000
7 -16.1779 1.00000
8 -14.5619 1.00000
9 -12.8762 1.00000
10 -11.9543 1.00000
11 -11.5826 1.00000
12 -11.1480 1.00000
13 -10.9309 1.00000
14 -10.6650 1.00000
15 -10.4769 1.00000
16 -10.1725 1.00000
17 -10.0591 1.00000
18 -9.7432 1.00000
19 -9.6632 1.00000
20 -8.5789 1.00000
21 -7.4683 1.00000
22 -7.3845 1.00000
23 -7.1110 1.00000
24 -6.5788 1.00000
25 -6.3818 1.00001
26 -6.2042 1.00079
27 -5.8553 0.99920
28 -1.9001 -0.00000
29 -1.5807 -0.00000
30 -1.0513 -0.00000
31 -0.3606 0.00000
32 -0.1918 0.00000
33 -0.0528 0.00000
34 0.0807 0.00000
35 0.1215 0.00000
36 0.2243 0.00000
37 0.2730 0.00000
38 0.3032 0.00000
39 0.4075 0.00000
40 0.4440 0.00000
41 0.4532 0.00000
42 0.4751 0.00000
43 0.4949 0.00000
44 0.5111 0.00000
45 0.5319 0.00000
46 0.5483 0.00000
47 0.6009 0.00000
48 0.6268 0.00000
49 0.6602 0.00000
50 0.6673 0.00000
51 0.7035 0.00000
52 0.7388 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4988 1.00000
2 -24.6290 1.00000
3 -24.4130 1.00000
4 -18.8424 1.00000
5 -16.9246 1.00000
6 -16.5139 1.00000
7 -16.1779 1.00000
8 -14.5619 1.00000
9 -12.8762 1.00000
10 -11.9543 1.00000
11 -11.5826 1.00000
12 -11.1480 1.00000
13 -10.9309 1.00000
14 -10.6650 1.00000
15 -10.4769 1.00000
16 -10.1725 1.00000
17 -10.0591 1.00000
18 -9.7432 1.00000
19 -9.6632 1.00000
20 -8.5789 1.00000
21 -7.4683 1.00000
22 -7.3845 1.00000
23 -7.1110 1.00000
24 -6.5788 1.00000
25 -6.3818 1.00001
26 -6.2042 1.00079
27 -5.8553 0.99920
28 -1.9001 -0.00000
29 -1.5807 -0.00000
30 -1.0513 -0.00000
31 -0.3606 0.00000
32 -0.1918 0.00000
33 -0.0528 0.00000
34 0.0807 0.00000
35 0.1215 0.00000
36 0.2243 0.00000
37 0.2730 0.00000
38 0.3033 0.00000
39 0.4075 0.00000
40 0.4440 0.00000
41 0.4532 0.00000
42 0.4752 0.00000
43 0.4949 0.00000
44 0.5111 0.00000
45 0.5319 0.00000
46 0.5483 0.00000
47 0.6010 0.00000
48 0.6268 0.00000
49 0.6602 0.00000
50 0.6673 0.00000
51 0.7036 0.00000
52 0.7388 0.00000
--------------------------------------------------------------------------------------------------------
soft 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 -0.012 -0.003 -0.003 -0.022 -0.005 -0.006
27.499 38.383 -0.016 -0.004 -0.004 -0.030 -0.007 -0.008
-0.012 -0.016 4.355 0.003 0.001 8.125 0.006 0.001
-0.003 -0.004 0.003 4.362 0.002 0.006 8.139 0.003
-0.003 -0.004 0.001 0.002 4.352 0.001 0.003 8.121
-0.022 -0.030 8.125 0.006 0.001 15.169 0.011 0.002
-0.005 -0.007 0.006 8.139 0.003 0.011 15.196 0.006
-0.006 -0.008 0.001 0.003 8.121 0.002 0.006 15.162
pseudopotential strength for first ion, spin component: 2
19.704 27.499 -0.012 -0.003 -0.003 -0.022 -0.005 -0.006
27.499 38.383 -0.016 -0.004 -0.004 -0.030 -0.007 -0.008
-0.012 -0.016 4.355 0.003 0.001 8.125 0.006 0.001
-0.003 -0.004 0.003 4.362 0.002 0.006 8.139 0.003
-0.003 -0.004 0.001 0.002 4.352 0.001 0.003 8.121
-0.022 -0.030 8.125 0.006 0.001 15.169 0.011 0.002
-0.005 -0.007 0.006 8.139 0.003 0.011 15.196 0.006
-0.006 -0.008 0.001 0.003 8.121 0.002 0.006 15.162
total augmentation occupancy for first ion, spin component: 1
9.439 -4.716 -1.354 0.516 -0.237 0.556 -0.219 0.095
-4.716 2.576 0.988 -0.333 0.190 -0.375 0.137 -0.068
-1.354 0.988 5.451 -1.579 -0.118 -1.671 0.549 0.062
0.516 -0.333 -1.579 2.299 -0.674 0.551 -0.594 0.232
-0.237 0.190 -0.118 -0.674 5.543 0.062 0.230 -1.776
0.556 -0.375 -1.671 0.551 0.062 0.543 -0.193 -0.026
-0.219 0.137 0.549 -0.594 0.230 -0.193 0.168 -0.081
0.095 -0.068 0.062 0.232 -1.776 -0.026 -0.081 0.597
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
------------------------ 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 1595.59370 2606.55690 522.66483 174.92993 -673.77273 -473.50120
Hartree 2080.37279 3079.18637 1486.65333 108.78944 -525.14508 -385.24316
E(xc) -214.61584 -214.52176 -215.85066 0.15692 -0.31015 0.02383
Local -4237.39560 -6242.75299 -2590.95755 -272.60573 1197.05108 857.12343
n-local -88.85920 -87.69418 -99.25744 2.31466 -4.22535 -4.33996
augment 13.54197 13.78142 16.28767 -0.51960 0.55811 0.87793
Kinetic 847.02273 842.86577 876.64379 -15.02930 4.82491 4.92273
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3953019 -1.6343074 -2.8718716 -1.9636675 -1.0192151 -0.1363953
in kB -0.4533230 -0.2182042 -0.3834373 -0.2621786 -0.1360803 -0.0182108
external PRESSURE = -0.3516548 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
-----------------------------------------------------------------------------------------------
-.264E+02 -.368E+00 0.279E+02 0.273E+02 0.296E+01 -.266E+02 -.759E+00 -.142E+01 -.124E+01 0.905E-03 -.148E-03 -.106E-03
0.294E+01 -.506E+02 0.991E+02 -.133E+01 0.482E+02 -.966E+02 -.165E+01 0.253E+01 -.284E+01 0.546E-03 -.140E-03 0.212E-04
-.615E+02 -.220E+03 0.167E+01 0.620E+02 0.221E+03 -.203E+01 -.608E+00 -.895E+00 -.588E-01 0.383E-03 0.227E-03 0.119E-03
0.152E+03 0.149E+03 -.115E+03 -.159E+03 -.151E+03 0.118E+03 0.620E+01 0.892E+00 -.261E+01 0.798E-03 -.432E-03 -.491E-04
-.221E+03 -.608E+02 0.320E+02 0.225E+03 0.654E+02 -.337E+02 -.312E+01 -.541E+01 0.150E+01 -.372E-03 -.243E-03 0.713E-04
0.171E+03 -.174E+03 -.255E+02 -.173E+03 0.180E+03 0.255E+02 0.172E+01 -.609E+01 -.834E-01 0.991E-03 0.366E-03 0.143E-03
0.263E+02 -.744E+01 0.843E+02 -.291E+02 0.724E+01 -.892E+02 0.275E+01 0.805E+00 0.465E+01 0.204E-03 -.165E-04 0.274E-04
-.534E+01 -.725E+02 0.410E+02 0.499E+01 0.765E+02 -.442E+02 0.279E+00 -.424E+01 0.347E+01 0.905E-04 0.948E-04 0.361E-04
-.415E+02 -.458E+02 -.521E+02 0.444E+02 0.468E+02 0.568E+02 -.320E+01 -.680E+00 -.462E+01 0.835E-04 0.778E-04 0.863E-04
0.166E+02 0.739E+02 -.428E+02 -.163E+02 -.781E+02 0.449E+02 -.409E-02 0.474E+01 -.251E+01 0.208E-03 -.131E-03 -.351E-04
0.386E+02 -.169E+02 -.726E+02 -.399E+02 0.205E+02 0.760E+02 0.140E+01 -.400E+01 -.355E+01 0.222E-03 -.416E-04 0.157E-04
0.734E+02 0.345E+02 0.294E+02 -.769E+02 -.345E+02 -.328E+02 0.403E+01 -.684E-01 0.364E+01 0.247E-03 -.131E-03 -.240E-04
-.875E+02 0.160E+02 0.465E+01 0.917E+02 -.178E+02 -.464E+01 -.496E+01 0.179E+01 0.770E-01 -.176E-03 -.272E-04 0.132E-04
-.341E+02 -.315E+02 0.694E+02 0.333E+02 0.339E+02 -.741E+02 0.910E+00 -.276E+01 0.483E+01 -.679E-04 -.113E-04 0.126E-04
-.421E+02 -.489E+02 -.506E+02 0.420E+02 0.528E+02 0.548E+02 0.259E+00 -.403E+01 -.401E+01 -.631E-04 0.398E-04 0.346E-04
0.889E+02 -.184E+02 0.293E+01 -.943E+02 0.182E+02 -.316E+01 0.549E+01 0.275E+00 0.403E+00 0.399E-03 0.656E-04 0.502E-04
0.117E+02 -.522E+02 -.676E+02 -.104E+02 0.546E+02 0.724E+02 -.151E+01 -.230E+01 -.481E+01 0.233E-03 0.371E-04 -.642E-04
0.204E+02 -.653E+02 0.451E+02 -.188E+02 0.687E+02 -.490E+02 -.189E+01 -.349E+01 0.399E+01 0.233E-03 0.789E-05 0.112E-03
-.961E+02 0.262E+03 -.474E+02 0.123E+03 -.286E+03 0.473E+02 -.277E+02 0.236E+02 0.483E+00 0.121E-02 -.561E-03 -.339E-03
-.186E+03 0.211E+03 0.858E+01 0.191E+03 -.246E+03 -.335E+01 -.590E+01 0.354E+02 -.519E+01 0.115E-03 -.543E-03 -.183E-03
0.213E+03 0.532E+02 0.372E+02 -.226E+03 -.833E+02 -.364E+02 0.136E+02 0.302E+02 -.991E+00 0.129E-02 0.309E-03 0.211E-03
-----------------------------------------------------------------------------------------------
0.146E+02 -.648E+02 0.946E+01 -.284E-13 0.142E-13 0.000E+00 -.147E+02 0.648E+02 -.946E+01 0.747E-02 -.120E-02 0.153E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.36200 9.62608 10.14475 0.156624 1.164553 0.087505
6.59008 11.33206 9.35744 -0.033765 0.143900 -0.267201
7.11922 12.52459 9.64995 -0.058492 0.072362 -0.417098
4.72200 7.89957 11.39980 -0.419359 -0.503406 0.159885
8.93559 10.34462 9.73956 1.358988 -0.855608 -0.165715
4.17306 11.38304 10.33988 -0.737383 0.037015 -0.086328
6.03329 11.18064 8.42146 -0.009885 0.607333 -0.323077
7.06023 13.37974 8.95545 -0.070544 -0.155033 0.232157
7.73220 12.65821 10.54453 -0.220634 0.286751 0.055894
4.74226 6.90846 11.91970 0.330335 0.479526 -0.348083
4.45825 8.69423 12.12638 0.110276 -0.362674 -0.101732
3.90126 7.89119 10.64267 0.517190 -0.108862 0.285567
9.98780 9.95105 9.72814 -0.669663 -0.064697 0.080855
8.75618 10.86595 8.78497 0.133962 -0.373848 0.088748
8.87340 11.10875 10.52013 0.147387 -0.143393 0.170591
3.07029 11.32679 10.26742 0.113956 0.044540 0.170989
4.47274 11.83177 11.30172 -0.152524 0.053311 -0.001434
4.53886 12.05416 9.54664 -0.250475 -0.102371 0.078894
6.01550 8.16475 10.80562 -0.418661 -0.696569 0.441099
8.03818 9.23890 9.98608 -0.637091 0.345106 0.040707
4.65941 10.05079 10.23870 0.809757 0.132063 -0.182223
-----------------------------------------------------------------------------------
total drift: -0.007359 -0.019564 -0.004463
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -113.1207971756 eV
energy without entropy= -113.1330145640 energy(sigma->0) = -113.12486964
d Force = 0.3960054E-01[ 0.325E-02, 0.759E-01] d Energy = 0.3926356E-01 0.337E-03
d Force = 0.1305953E+02[ 0.131E+02, 0.131E+02] d Ewald = 0.1305875E+02 0.775E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1165035E+00 (-0.5726300E+00)
number of electron 54.0000020 magnetization 0.0000001
augmentation part 2.4326381 magnetization -0.0000001
free energy = -0.113237290656E+03 energy without entropy= -0.113249214164E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5848825E-02 (-0.1027500E-01)
number of electron 54.0000020 magnetization 0.0000001
augmentation part 2.4311644 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1333
1.1333
free energy = -0.113243139481E+03 energy without entropy= -0.113255147609E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1111287E-02 (-0.5420631E-03)
number of electron 54.0000020 magnetization 0.0000001
augmentation part 2.4312923 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5722
0.9732 2.1712
free energy = -0.113242028195E+03 energy without entropy= -0.113254054844E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2553694E-03 (-0.3314836E-03)
number of electron 54.0000020 magnetization 0.0000001
augmentation part 2.4312376 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4025
2.3435 0.9320 0.9320
free energy = -0.113242283564E+03 energy without entropy= -0.113254253254E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.7236814E-04 (-0.6469343E-04)
number of electron 54.0000020 magnetization 0.0000001
augmentation part 2.4309703 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3536
2.4393 1.1144 1.1144 0.7464
free energy = -0.113242211196E+03 energy without entropy= -0.113254182579E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.9625276E-05 (-0.1872962E-04)
number of electron 54.0000020 magnetization 0.0000001
augmentation part 2.4309666 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3375
2.3986 1.1108 1.1108 1.0337 1.0337
free energy = -0.113242201570E+03 energy without entropy= -0.113254170435E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4179184E-05 (-0.4300366E-05)
number of electron 54.0000020 magnetization 0.0000001
augmentation part 2.4309666 magnetization 0.0000000
free energy = -0.113242205750E+03 energy without entropy= -0.113254165023E+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 -94.5543 2 -58.5810 3 -58.6730 4 -59.3214 5 -59.3144
6 -59.3263 7 -42.2461 8 -42.0052 9 -42.0993 10 -41.5045
11 -41.5466 12 -41.4141 13 -41.5489 14 -41.6596 15 -41.8319
16 -41.7111 17 -41.8019 18 -41.7517 19 -80.4792 20 -80.2468
21 -80.0972
E-fermi : -5.7217 XC(G=0): -0.2730 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4332 1.00000
2 -24.6014 1.00000
3 -24.3356 1.00000
4 -18.8624 1.00000
5 -16.9206 1.00000
6 -16.5406 1.00000
7 -16.1864 1.00000
8 -14.5420 1.00000
9 -12.8684 1.00000
10 -11.9257 1.00000
11 -11.5752 1.00000
12 -11.1464 1.00000
13 -10.9149 1.00000
14 -10.6492 1.00000
15 -10.4644 1.00000
16 -10.1801 1.00000
17 -10.0468 1.00000
18 -9.7814 1.00000
19 -9.6631 1.00000
20 -8.5996 1.00000
21 -7.4287 1.00000
22 -7.3202 1.00000
23 -7.1141 1.00000
24 -6.5871 1.00000
25 -6.3596 1.00003
26 -6.2665 1.00040
27 -5.8897 0.99957
28 -1.9162 -0.00000
29 -1.5835 -0.00000
30 -1.0600 -0.00000
31 -0.3801 0.00000
32 -0.1977 0.00000
33 -0.0666 0.00000
34 0.0658 0.00000
35 0.1202 0.00000
36 0.1956 0.00000
37 0.2636 0.00000
38 0.2904 0.00000
39 0.3706 0.00000
40 0.4335 0.00000
41 0.4522 0.00000
42 0.4664 0.00000
43 0.4902 0.00000
44 0.4970 0.00000
45 0.5169 0.00000
46 0.5437 0.00000
47 0.5934 0.00000
48 0.6113 0.00000
49 0.6294 0.00000
50 0.6570 0.00000
51 0.6844 0.00000
52 0.7465 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4332 1.00000
2 -24.6014 1.00000
3 -24.3356 1.00000
4 -18.8624 1.00000
5 -16.9206 1.00000
6 -16.5406 1.00000
7 -16.1864 1.00000
8 -14.5420 1.00000
9 -12.8684 1.00000
10 -11.9257 1.00000
11 -11.5752 1.00000
12 -11.1464 1.00000
13 -10.9149 1.00000
14 -10.6492 1.00000
15 -10.4644 1.00000
16 -10.1801 1.00000
17 -10.0468 1.00000
18 -9.7814 1.00000
19 -9.6631 1.00000
20 -8.5996 1.00000
21 -7.4287 1.00000
22 -7.3202 1.00000
23 -7.1141 1.00000
24 -6.5871 1.00000
25 -6.3596 1.00003
26 -6.2665 1.00040
27 -5.8897 0.99957
28 -1.9162 -0.00000
29 -1.5834 -0.00000
30 -1.0600 -0.00000
31 -0.3801 0.00000
32 -0.1977 0.00000
33 -0.0666 0.00000
34 0.0657 0.00000
35 0.1202 0.00000
36 0.1956 0.00000
37 0.2635 0.00000
38 0.2904 0.00000
39 0.3706 0.00000
40 0.4335 0.00000
41 0.4522 0.00000
42 0.4664 0.00000
43 0.4902 0.00000
44 0.4970 0.00000
45 0.5169 0.00000
46 0.5436 0.00000
47 0.5934 0.00000
48 0.6113 0.00000
49 0.6294 0.00000
50 0.6569 0.00000
51 0.6844 0.00000
52 0.7464 0.00000
--------------------------------------------------------------------------------------------------------
soft 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 -0.011 -0.003 -0.002 -0.020 -0.005 -0.005
27.498 38.381 -0.015 -0.004 -0.003 -0.028 -0.007 -0.006
-0.011 -0.015 4.353 0.003 0.001 8.123 0.006 0.001
-0.003 -0.004 0.003 4.361 0.002 0.006 8.138 0.004
-0.002 -0.003 0.001 0.002 4.352 0.001 0.004 8.119
-0.020 -0.028 8.123 0.006 0.001 15.166 0.012 0.002
-0.005 -0.007 0.006 8.138 0.004 0.012 15.193 0.006
-0.005 -0.006 0.001 0.004 8.119 0.002 0.006 15.159
pseudopotential strength for first ion, spin component: 2
19.703 27.498 -0.011 -0.003 -0.002 -0.020 -0.005 -0.005
27.498 38.381 -0.015 -0.004 -0.003 -0.028 -0.007 -0.006
-0.011 -0.015 4.353 0.003 0.001 8.123 0.006 0.001
-0.003 -0.004 0.003 4.361 0.002 0.006 8.138 0.004
-0.002 -0.003 0.001 0.002 4.352 0.001 0.004 8.119
-0.020 -0.028 8.123 0.006 0.001 15.166 0.012 0.002
-0.005 -0.007 0.006 8.138 0.004 0.012 15.193 0.006
-0.005 -0.006 0.001 0.004 8.119 0.002 0.006 15.159
total augmentation occupancy for first ion, spin component: 1
9.262 -4.609 -1.252 0.454 -0.154 0.517 -0.196 0.063
-4.609 2.511 0.928 -0.299 0.139 -0.352 0.124 -0.049
-1.252 0.928 5.279 -1.527 -0.159 -1.608 0.528 0.077
0.454 -0.299 -1.527 2.260 -0.665 0.529 -0.579 0.228
-0.154 0.139 -0.159 -0.665 5.549 0.076 0.227 -1.778
0.517 -0.352 -1.608 0.529 0.076 0.519 -0.184 -0.031
-0.196 0.124 0.528 -0.579 0.227 -0.184 0.162 -0.080
0.063 -0.049 0.077 0.228 -1.778 -0.031 -0.080 0.597
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
------------------------ 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 1592.56015 2593.44088 525.41672 171.92914 -674.39765 -473.10434
Hartree 2074.43830 3072.28225 1486.75674 106.55473 -527.16856 -384.68689
E(xc) -214.63408 -214.52357 -215.83848 0.16873 -0.30818 0.02064
Local -4227.56341 -6223.44203 -2593.59231 -267.43082 1199.92156 856.04609
n-local -88.90330 -88.17725 -99.46452 2.15206 -4.08552 -4.33172
augment 13.49876 13.80990 16.27282 -0.51017 0.54072 0.88727
Kinetic 846.67422 843.30190 876.73080 -14.77413 4.43436 5.17723
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9852096 -2.3637717 -2.7740799 -1.9104731 -1.0632599 0.0082786
in kB -0.3985696 -0.3155984 -0.3703807 -0.2550764 -0.1419609 0.0011053
external PRESSURE = -0.3615162 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
-----------------------------------------------------------------------------------------------
-.255E+02 -.137E+01 0.276E+02 0.264E+02 0.401E+01 -.264E+02 -.106E+01 -.187E+01 -.912E+00 0.119E-01 0.118E-01 -.601E-02
0.252E+01 -.485E+02 0.100E+03 -.110E+01 0.459E+02 -.980E+02 -.156E+01 0.264E+01 -.275E+01 0.438E-02 0.920E-02 -.617E-02
-.628E+02 -.218E+03 0.166E+01 0.634E+02 0.219E+03 -.194E+01 -.587E+00 -.801E+00 0.646E-01 0.562E-03 0.748E-02 -.281E-02
0.153E+03 0.149E+03 -.117E+03 -.160E+03 -.150E+03 0.120E+03 0.614E+01 0.945E+00 -.261E+01 0.600E-03 0.448E-02 -.140E-02
-.220E+03 -.594E+02 0.306E+02 0.224E+03 0.639E+02 -.322E+02 -.343E+01 -.519E+01 0.154E+01 0.117E-01 -.406E-02 -.216E-02
0.169E+03 -.171E+03 -.262E+02 -.172E+03 0.177E+03 0.262E+02 0.186E+01 -.601E+01 -.122E+00 -.101E-02 0.129E-01 -.212E-02
0.267E+02 -.855E+01 0.837E+02 -.294E+02 0.840E+01 -.885E+02 0.277E+01 0.659E+00 0.461E+01 0.164E-02 0.225E-02 -.161E-03
-.535E+01 -.727E+02 0.408E+02 0.497E+01 0.770E+02 -.442E+02 0.286E+00 -.433E+01 0.349E+01 0.761E-04 0.606E-03 0.307E-03
-.405E+02 -.460E+02 -.524E+02 0.434E+02 0.470E+02 0.571E+02 -.308E+01 -.784E+00 -.467E+01 0.815E-03 0.148E-02 0.434E-03
0.164E+02 0.745E+02 -.427E+02 -.160E+02 -.790E+02 0.450E+02 -.305E-01 0.482E+01 -.251E+01 0.258E-03 -.103E-02 0.599E-03
0.391E+02 -.168E+02 -.725E+02 -.404E+02 0.205E+02 0.760E+02 0.147E+01 -.397E+01 -.356E+01 -.169E-03 0.274E-02 0.510E-03
0.735E+02 0.347E+02 0.299E+02 -.772E+02 -.348E+02 -.335E+02 0.405E+01 -.525E-01 0.374E+01 -.898E-03 0.128E-02 -.111E-02
-.877E+02 0.168E+02 0.465E+01 0.924E+02 -.188E+02 -.464E+01 -.510E+01 0.189E+01 0.857E-01 0.946E-03 0.189E-03 -.428E-03
-.339E+02 -.313E+02 0.691E+02 0.331E+02 0.337E+02 -.740E+02 0.942E+00 -.276E+01 0.485E+01 0.180E-02 -.157E-03 -.578E-03
-.419E+02 -.490E+02 -.500E+02 0.418E+02 0.528E+02 0.541E+02 0.247E+00 -.401E+01 -.393E+01 0.201E-02 0.483E-03 0.196E-03
0.892E+02 -.178E+02 0.275E+01 -.948E+02 0.175E+02 -.299E+01 0.559E+01 0.338E+00 0.400E+00 0.451E-03 0.310E-02 -.416E-03
0.116E+02 -.523E+02 -.672E+02 -.102E+02 0.547E+02 0.721E+02 -.151E+01 -.236E+01 -.482E+01 0.286E-03 0.311E-02 -.674E-03
0.203E+02 -.650E+02 0.452E+02 -.186E+02 0.685E+02 -.493E+02 -.190E+01 -.352E+01 0.405E+01 0.582E-03 0.244E-02 -.198E-03
-.973E+02 0.258E+03 -.463E+02 0.125E+03 -.281E+03 0.456E+02 -.280E+02 0.229E+02 0.955E+00 0.166E-01 0.120E-01 -.775E-02
-.184E+03 0.210E+03 0.828E+01 0.189E+03 -.245E+03 -.301E+01 -.574E+01 0.354E+02 -.521E+01 0.190E-01 0.454E-02 -.607E-02
0.212E+03 0.509E+02 0.379E+02 -.225E+03 -.805E+02 -.370E+02 0.136E+02 0.300E+02 -.934E+00 0.550E-02 0.209E-01 -.786E-02
-----------------------------------------------------------------------------------------------
0.149E+02 -.641E+02 0.827E+01 -.142E-12 -.284E-13 -.924E-13 -.150E+02 0.640E+02 -.823E+01 0.772E-01 0.957E-01 -.439E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.36724 9.63584 10.14029 -0.126639 0.782028 0.226917
6.59329 11.34070 9.34277 -0.136909 0.049640 -0.348688
7.12055 12.53081 9.64119 0.005458 0.099042 -0.222379
4.72664 7.89606 11.40413 -0.455967 -0.426506 0.140059
8.95120 10.32811 9.74334 0.885356 -0.672744 -0.073110
4.16150 11.38773 10.34377 -0.472963 -0.273344 -0.122669
6.02825 11.21489 8.40441 0.071195 0.508495 -0.213181
7.06039 13.38643 8.95600 -0.098180 -0.036990 0.102119
7.71492 12.68092 10.54634 -0.171774 0.188371 0.033942
4.75156 6.90705 11.91529 0.316098 0.329952 -0.244855
4.45079 8.68286 12.13291 0.122790 -0.304516 -0.073155
3.91596 7.88446 10.64558 0.319896 -0.112076 0.192927
9.98905 9.92876 9.73106 -0.406058 -0.175774 0.088405
8.76790 10.84693 8.78989 0.140891 -0.331510 0.040704
8.89115 11.10100 10.52166 0.144350 -0.236018 0.097267
3.06593 11.32131 10.27358 -0.069909 0.031127 0.156659
4.46047 11.84253 11.30052 -0.117758 0.014543 0.067129
4.52270 12.05450 9.55064 -0.200316 -0.027683 -0.023558
6.00877 8.16505 10.81046 -0.035122 -0.341262 0.241801
8.03443 9.23152 9.98959 -0.488087 0.463293 0.055106
4.65913 10.04787 10.23754 0.773648 0.471931 -0.121441
-----------------------------------------------------------------------------------
total drift: -0.001940 -0.016978 -0.006671
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -113.2422057497 eV
energy without entropy= -113.2541650227 energy(sigma->0) = -113.24619217
d Force = 0.1217140E+00[ 0.102E+00, 0.141E+00] d Energy = 0.1214086E+00 0.305E-03
d Force = 0.1339774E+02[ 0.134E+02, 0.134E+02] d Ewald = 0.1339780E+02-0.639E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.121409 1 .order -0.121714 -0.141436 -0.101992
(g-gl).g = 0.463E+00 g.g = 0.477E+00 gl.gl = 0.405E+00
g(Force) = 0.477E+00 g(Stress)= 0.000E+00 ortho = 0.802E-02
gamma = 1.14198
trial = 0.29121
opt step = 1.16486 (harmonic = 1.04422) maximal distance =0.13700214
next E = -113.396029 (d E = -0.27523)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8010167E-01 (-0.5122547E+01)
number of electron 54.0000030 magnetization 0.0000001
augmentation part 2.4313949 magnetization 0.0000000
free energy = -0.113322303236E+03 energy without entropy= -0.113334188695E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5862147E-01 (-0.9682670E-01)
number of electron 54.0000031 magnetization 0.0000001
augmentation part 2.4326331 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0510
1.0510
free energy = -0.113380924703E+03 energy without entropy= -0.113393514279E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 3) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) : 0.1211381E-01 (-0.4710352E-02)
number of electron 54.0000030 magnetization 0.0000000
augmentation part 2.4304770 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5346
1.0231 2.0461
free energy = -0.113368810898E+03 energy without entropy= -0.113382244085E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6026475E-03 (-0.3159734E-02)
number of electron 54.0000030 magnetization 0.0000000
augmentation part 2.4295936 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3813
2.2817 0.9311 0.9311
free energy = -0.113369413545E+03 energy without entropy= -0.113382791844E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.4244857E-03 (-0.5927395E-03)
number of electron 54.0000030 magnetization 0.0000000
augmentation part 2.4290793 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3724
2.4183 1.1402 1.1402 0.7908
free energy = -0.113368989059E+03 energy without entropy= -0.113382523018E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2829694E-04 (-0.1927236E-03)
number of electron 54.0000030 magnetization 0.0000000
augmentation part 2.4291065 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3632
2.3826 1.3652 1.0046 1.0317 1.0317
free energy = -0.113369017356E+03 energy without entropy= -0.113382611634E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7191963E-04 (-0.4474852E-04)
number of electron 54.0000030 magnetization 0.0000000
augmentation part 2.4291622 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3731
2.5372 1.7553 0.9890 0.9890 0.9839 0.9839
free energy = -0.113369089276E+03 energy without entropy= -0.113382642896E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1875334E-03 (-0.8277661E-05)
number of electron 54.0000030 magnetization 0.0000000
augmentation part 2.4292434 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3721
2.5997 1.9426 1.1226 1.1226 0.9085 0.9544 0.9544
free energy = -0.113369276809E+03 energy without entropy= -0.113382907329E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 9) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1958468E-03 (-0.4566745E-05)
number of electron 54.0000030 magnetization 0.0000000
augmentation part 2.4292101 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4294
2.7088 2.2742 1.3076 1.3076 0.9957 0.9957 0.9228 0.9228
free energy = -0.113369472656E+03 energy without entropy= -0.113383155584E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3625937E-03 (-0.5105197E-05)
number of electron 54.0000030 magnetization 0.0000000
augmentation part 2.4291377 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5168
3.0281 2.5042 1.8908 1.0440 1.0440 0.8706 1.0838 1.0927 1.0927
free energy = -0.113369835250E+03 energy without entropy= -0.113383563390E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2569094E-03 (-0.3270238E-05)
number of electron 54.0000030 magnetization 0.0000000
augmentation part 2.4291206 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5977
4.2785 2.5724 1.8886 1.0416 1.0416 1.2347 1.2347 0.9591 0.9591 0.7663
free energy = -0.113370092159E+03 energy without entropy= -0.113383862329E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1721010E-03 (-0.1196350E-05)
number of electron 54.0000030 magnetization 0.0000000
augmentation part 2.4291316 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6164
5.0554 2.5490 1.8002 1.5398 1.0544 1.0544 1.1057 0.9026 0.9026 0.9081
0.9081
free energy = -0.113370264260E+03 energy without entropy= -0.113384051266E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 13) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.9135128E-04 (-0.7042356E-06)
number of electron 54.0000030 magnetization -0.0000000
augmentation part 2.4291127 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6602
5.6045 2.5489 2.1014 1.4838 1.4838 1.0802 1.0802 1.0000 1.0000 0.9968
0.9159 0.6270
free energy = -0.113370355611E+03 energy without entropy= -0.113384138874E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8603508E-04 (-0.4946379E-06)
number of electron 54.0000030 magnetization -0.0000000
augmentation part 2.4291102 magnetization -0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7318
6.4559 2.8671 2.4054 1.6629 1.6629 1.0706 1.0706 0.9678 0.9678 1.0197
0.9505 0.7854 0.6262
free energy = -0.113370441646E+03 energy without entropy= -0.113384222676E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 15) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4805355E-04 (-0.3073245E-06)
number of electron 54.0000030 magnetization -0.0000000
augmentation part 2.4291153 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7541
7.0488 2.9228 2.3395 1.7720 1.7720 1.0871 1.0871 1.0048 1.0048 1.2116
0.9579 0.9579 0.7870 0.6036
free energy = -0.113370489700E+03 energy without entropy= -0.113384272730E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 16) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2094346E-04 (-0.1034851E-06)
number of electron 54.0000030 magnetization -0.0000001
augmentation part 2.4291164 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7749
7.5198 3.0588 2.3928 2.0155 1.8524 1.4408 1.0771 1.0771 0.9813 0.9813
1.0738 0.9005 0.8645 0.7886 0.6000
free energy = -0.113370510643E+03 energy without entropy= -0.113384295788E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 17) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2227149E-04 (-0.7883765E-07)
number of electron 54.0000030 magnetization -0.0000001
augmentation part 2.4291140 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8170
8.0180 3.8271 2.5513 1.8797 1.8797 1.3757 1.3757 1.0893 1.0893 1.0071
1.0071 0.9570 0.9570 0.8156 0.6447 0.5967
free energy = -0.113370532915E+03 energy without entropy= -0.113384316713E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 18) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9691433E-05 (-0.3562482E-07)
number of electron 54.0000030 magnetization -0.0000001
augmentation part 2.4291140 magnetization 0.0000001
free energy = -0.113370542606E+03 energy without entropy= -0.113384324734E+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 -94.5883 2 -58.6736 3 -58.7500 4 -59.0571 5 -59.3974
6 -59.3185 7 -42.1363 8 -42.1840 9 -42.1036 10 -41.4413
11 -41.3661 12 -41.3246 13 -41.9901 14 -41.7707 15 -41.8053
16 -41.9387 17 -41.9185 18 -41.9049 19 -80.2052 20 -80.3287
21 -80.0127
E-fermi : -5.7771 XC(G=0): -0.2604 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2469 1.00000
2 -24.5502 1.00000
3 -24.0670 1.00000
4 -18.9372 1.00000
5 -16.9421 1.00000
6 -16.6375 1.00000
7 -16.1431 1.00000
8 -14.4913 1.00000
9 -12.8315 1.00000
10 -11.8516 1.00000
11 -11.5457 1.00000
12 -11.1428 1.00000
13 -10.8778 1.00000
14 -10.5902 1.00000
15 -10.4386 1.00000
16 -10.1882 1.00000
17 -9.9871 1.00000
18 -9.8860 1.00000
19 -9.6444 1.00000
20 -8.6521 1.00000
21 -7.3812 1.00000
22 -7.2751 1.00000
23 -6.9664 1.00000
24 -6.6369 1.00000
25 -6.3889 1.00007
26 -6.2282 1.00322
27 -5.9426 0.99672
28 -1.9793 -0.00000
29 -1.6013 -0.00000
30 -1.0921 -0.00000
31 -0.3843 0.00000
32 -0.1852 0.00000
33 -0.0680 0.00000
34 0.0734 0.00000
35 0.1329 0.00000
36 0.2153 0.00000
37 0.2803 0.00000
38 0.3185 0.00000
39 0.3852 0.00000
40 0.4492 0.00000
41 0.4553 0.00000
42 0.4710 0.00000
43 0.4943 0.00000
44 0.5162 0.00000
45 0.5368 0.00000
46 0.5570 0.00000
47 0.5898 0.00000
48 0.6372 0.00000
49 0.6510 0.00000
50 0.6789 0.00000
51 0.6968 0.00000
52 0.7474 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2469 1.00000
2 -24.5502 1.00000
3 -24.0670 1.00000
4 -18.9372 1.00000
5 -16.9421 1.00000
6 -16.6375 1.00000
7 -16.1431 1.00000
8 -14.4913 1.00000
9 -12.8315 1.00000
10 -11.8516 1.00000
11 -11.5457 1.00000
12 -11.1428 1.00000
13 -10.8778 1.00000
14 -10.5902 1.00000
15 -10.4386 1.00000
16 -10.1882 1.00000
17 -9.9871 1.00000
18 -9.8860 1.00000
19 -9.6444 1.00000
20 -8.6521 1.00000
21 -7.3812 1.00000
22 -7.2751 1.00000
23 -6.9664 1.00000
24 -6.6369 1.00000
25 -6.3889 1.00007
26 -6.2282 1.00322
27 -5.9426 0.99672
28 -1.9793 -0.00000
29 -1.6013 -0.00000
30 -1.0921 -0.00000
31 -0.3843 0.00000
32 -0.1852 0.00000
33 -0.0680 0.00000
34 0.0734 0.00000
35 0.1329 0.00000
36 0.2153 0.00000
37 0.2803 0.00000
38 0.3185 0.00000
39 0.3852 0.00000
40 0.4492 0.00000
41 0.4553 0.00000
42 0.4709 0.00000
43 0.4943 0.00000
44 0.5162 0.00000
45 0.5368 0.00000
46 0.5570 0.00000
47 0.5898 0.00000
48 0.6372 0.00000
49 0.6510 0.00000
50 0.6790 0.00000
51 0.6968 0.00000
52 0.7474 0.00000
--------------------------------------------------------------------------------------------------------
soft 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 -0.008 -0.002 -0.000 -0.015 -0.004 -0.001
27.495 38.377 -0.011 -0.003 -0.000 -0.021 -0.006 -0.001
-0.008 -0.011 4.351 0.004 0.000 8.118 0.008 0.001
-0.002 -0.003 0.004 4.359 0.002 0.008 8.133 0.004
-0.000 -0.000 0.000 0.002 4.350 0.001 0.004 8.116
-0.015 -0.021 8.118 0.008 0.001 15.157 0.015 0.001
-0.004 -0.006 0.008 8.133 0.004 0.015 15.185 0.007
-0.001 -0.001 0.001 0.004 8.116 0.001 0.007 15.153
pseudopotential strength for first ion, spin component: 2
19.701 27.495 -0.008 -0.002 -0.000 -0.015 -0.004 -0.001
27.495 38.377 -0.011 -0.003 -0.000 -0.021 -0.006 -0.001
-0.008 -0.011 4.351 0.004 0.000 8.118 0.008 0.001
-0.002 -0.003 0.004 4.359 0.002 0.008 8.133 0.004
-0.000 -0.000 0.000 0.002 4.350 0.001 0.004 8.116
-0.015 -0.021 8.118 0.008 0.001 15.157 0.015 0.001
-0.004 -0.006 0.008 8.133 0.004 0.015 15.185 0.007
-0.001 -0.001 0.001 0.004 8.116 0.001 0.007 15.153
total augmentation occupancy for first ion, spin component: 1
8.790 -4.322 -0.996 0.289 0.094 0.421 -0.133 -0.032
-4.322 2.341 0.776 -0.206 -0.013 -0.296 0.089 0.008
-0.996 0.776 4.818 -1.388 -0.287 -1.440 0.471 0.121
0.289 -0.206 -1.388 2.158 -0.630 0.472 -0.539 0.214
0.094 -0.013 -0.287 -0.630 5.557 0.121 0.214 -1.779
0.421 -0.296 -1.440 0.472 0.121 0.456 -0.161 -0.047
-0.133 0.089 0.471 -0.539 0.214 -0.161 0.147 -0.074
-0.032 0.008 0.121 0.214 -1.779 -0.047 -0.074 0.598
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1582.30681 2555.67561 533.09712 162.05762 -676.19981 -472.36770
Hartree 2056.30259 3051.21325 1487.05700 99.68404 -532.76742 -383.09658
E(xc) -214.67152 -214.51287 -215.78746 0.19970 -0.30111 0.00760
Local -4196.61803 -6166.20631 -2601.22642 -251.02931 1207.76404 853.17848
n-local -88.96661 -89.41418 -100.03096 1.68940 -3.69341 -4.26313
augment 13.36062 13.86940 16.23328 -0.47566 0.50049 0.91568
Kinetic 845.73555 844.30457 877.17979 -13.85931 3.44145 5.94393
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.6064406 -4.1263929 -2.5335011 -1.7335217 -1.2557736 0.3182760
in kB -0.2144836 -0.5509344 -0.3382598 -0.2314508 -0.1676643 0.0424946
external PRESSURE = -0.3678926 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
-----------------------------------------------------------------------------------------------
-.230E+02 -.489E+01 0.269E+02 0.240E+02 0.755E+01 -.262E+02 -.195E+01 -.291E+01 -.745E-01 -.797E-04 -.862E-04 0.418E-04
0.150E+01 -.422E+02 0.104E+03 -.652E+00 0.390E+02 -.103E+03 -.133E+01 0.299E+01 -.247E+01 -.108E-03 -.741E-04 0.301E-04
-.668E+02 -.211E+03 0.120E+01 0.675E+02 0.212E+03 -.119E+01 -.512E+00 -.516E+00 0.461E+00 -.725E-04 0.288E-04 0.479E-04
0.155E+03 0.148E+03 -.122E+03 -.162E+03 -.149E+03 0.125E+03 0.594E+01 0.112E+01 -.259E+01 0.148E-04 0.522E-04 -.177E-04
-.217E+03 -.549E+02 0.263E+02 0.220E+03 0.593E+02 -.277E+02 -.438E+01 -.452E+01 0.161E+01 0.416E-04 -.124E-03 0.302E-04
0.164E+03 -.162E+03 -.280E+02 -.166E+03 0.167E+03 0.280E+02 0.230E+01 -.578E+01 -.213E+00 -.403E-04 -.959E-04 0.280E-04
0.277E+02 -.118E+02 0.816E+02 -.301E+02 0.117E+02 -.859E+02 0.279E+01 0.227E+00 0.444E+01 -.278E-04 -.149E-04 -.430E-08
-.537E+01 -.736E+02 0.401E+02 0.488E+01 0.786E+02 -.439E+02 0.306E+00 -.461E+01 0.354E+01 -.178E-04 0.186E-04 0.415E-06
-.375E+02 -.467E+02 -.529E+02 0.401E+02 0.476E+02 0.575E+02 -.271E+01 -.107E+01 -.473E+01 -.156E-04 0.374E-05 0.139E-04
0.157E+02 0.763E+02 -.426E+02 -.153E+02 -.815E+02 0.452E+02 -.117E+00 0.508E+01 -.251E+01 0.129E-04 0.671E-05 0.177E-05
0.406E+02 -.163E+02 -.723E+02 -.421E+02 0.200E+02 0.759E+02 0.166E+01 -.385E+01 -.361E+01 -.105E-04 0.264E-04 0.911E-05
0.737E+02 0.356E+02 0.315E+02 -.781E+02 -.357E+02 -.356E+02 0.412E+01 0.104E-02 0.404E+01 -.155E-04 0.224E-04 -.182E-04
-.883E+02 0.192E+02 0.465E+01 0.944E+02 -.221E+02 -.466E+01 -.555E+01 0.223E+01 0.117E+00 0.136E-04 -.255E-04 0.509E-05
-.332E+02 -.307E+02 0.685E+02 0.323E+02 0.333E+02 -.736E+02 0.104E+01 -.276E+01 0.491E+01 0.846E-05 -.293E-04 0.170E-05
-.414E+02 -.492E+02 -.484E+02 0.413E+02 0.526E+02 0.520E+02 0.216E+00 -.397E+01 -.369E+01 0.487E-05 -.277E-04 0.123E-04
0.898E+02 -.159E+02 0.218E+01 -.964E+02 0.153E+02 -.245E+01 0.590E+01 0.546E+00 0.391E+00 0.256E-04 -.117E-04 0.820E-05
0.113E+02 -.526E+02 -.661E+02 -.975E+01 0.550E+02 0.712E+02 -.152E+01 -.253E+01 -.484E+01 -.219E-04 -.258E-04 -.228E-04
0.200E+02 -.643E+02 0.454E+02 -.181E+02 0.681E+02 -.500E+02 -.191E+01 -.359E+01 0.424E+01 -.279E-04 -.286E-04 0.316E-04
-.101E+03 0.247E+03 -.429E+02 0.131E+03 -.268E+03 0.402E+02 -.287E+02 0.211E+02 0.242E+01 0.145E-03 -.330E-04 -.563E-04
-.179E+03 0.204E+03 0.748E+01 0.185E+03 -.239E+03 -.207E+01 -.528E+01 0.354E+02 -.533E+01 -.719E-04 -.124E-03 0.407E-04
0.208E+03 0.442E+02 0.398E+02 -.221E+03 -.724E+02 -.390E+02 0.137E+02 0.296E+02 -.818E+00 -.154E-03 0.687E-04 0.431E-04
-----------------------------------------------------------------------------------------------
0.160E+02 -.622E+02 0.471E+01 -.568E-13 0.853E-13 0.142E-13 -.160E+02 0.622E+02 -.472E+01 -.398E-03 -.473E-03 0.231E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38296 9.66511 10.12689 -0.969986 -0.246069 0.587915
6.60291 11.36665 9.29876 -0.479470 -0.196093 -0.640097
7.12452 12.54946 9.61493 0.218792 0.206261 0.479302
4.74055 7.88553 11.41715 -0.644718 -0.169476 0.167265
8.99803 10.27858 9.75468 -0.640612 -0.064314 0.195854
4.12682 11.40179 10.35543 0.322063 -1.102434 -0.187920
6.01314 11.31764 8.35327 0.361425 0.184645 0.166909
7.06089 13.40652 8.95767 -0.181003 0.337027 -0.304138
7.66307 12.74904 10.55177 -0.075217 -0.116649 -0.114856
4.77945 6.90282 11.90205 0.279110 -0.144537 0.070420
4.42842 8.64875 12.15251 0.160301 -0.153112 0.000052
3.96003 7.86424 10.65434 -0.301020 -0.132859 -0.116515
9.99278 9.86191 9.73984 0.486156 -0.582171 0.111488
8.80306 10.78989 8.80465 0.168369 -0.210450 -0.107197
8.94438 11.07776 10.52624 0.149830 -0.531170 -0.111055
3.05286 11.30487 10.29207 -0.653570 -0.028949 0.115124
4.42366 11.87483 11.29692 -0.015037 -0.083653 0.270993
4.47420 12.05551 9.56265 -0.051639 0.200528 -0.354802
5.98856 8.16593 10.82500 1.192572 0.615533 -0.336818
8.02319 9.20938 10.00013 -0.008885 0.814247 0.072056
4.65830 10.03913 10.23404 0.682540 1.403695 0.036019
-----------------------------------------------------------------------------------
total drift: 0.000382 -0.028119 -0.005256
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -113.3705426064 eV
energy without entropy= -113.3843247335 energy(sigma->0) = -113.37513665
d Force = 0.1287505E+00[-0.485E-01, 0.306E+00] d Energy = 0.1283369E+00 0.414E-03
d Force = 0.4033488E+02[ 0.404E+02, 0.402E+02] d Ewald = 0.4033804E+02-0.316E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8373654E-01 (-0.6772247E+00)
number of electron 54.0000027 magnetization -0.0000001
augmentation part 2.4313529 magnetization -0.0000000
free energy = -0.113454269456E+03 energy without entropy= -0.113468088929E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7834266E-02 (-0.1164417E-01)
number of electron 54.0000027 magnetization -0.0000001
augmentation part 2.4320654 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2307
1.2307
free energy = -0.113462103721E+03 energy without entropy= -0.113475880458E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1009835E-02 (-0.5737880E-03)
number of electron 54.0000027 magnetization -0.0000001
augmentation part 2.4310426 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5207
0.9672 2.0742
free energy = -0.113461093887E+03 energy without entropy= -0.113474750419E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1985636E-03 (-0.1729564E-03)
number of electron 54.0000027 magnetization -0.0000001
augmentation part 2.4317886 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4381
2.3454 0.9844 0.9844
free energy = -0.113461292450E+03 energy without entropy= -0.113475262805E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5252631E-04 (-0.3982647E-04)
number of electron 54.0000027 magnetization -0.0000001
augmentation part 2.4315188 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4125
2.4355 0.8958 1.1593 1.1593
free energy = -0.113461344977E+03 energy without entropy= -0.113475296521E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2134357E-07 (-0.8796505E-05)
number of electron 54.0000027 magnetization -0.0000001
augmentation part 2.4315188 magnetization -0.0000000
free energy = -0.113461344998E+03 energy without entropy= -0.113475182936E+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 -94.5833 2 -58.6661 3 -58.7454 4 -59.0654 5 -59.3724
6 -59.3480 7 -42.1503 8 -42.1475 9 -42.1387 10 -41.5252
11 -41.4418 12 -41.4203 13 -41.9579 14 -41.7421 15 -41.7899
16 -41.9239 17 -41.8681 18 -41.8570 19 -80.1808 20 -80.2979
21 -80.0640
E-fermi : -5.7766 XC(G=0): -0.2720 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2198 1.00000
2 -24.5466 1.00000
3 -24.1236 1.00000
4 -18.8798 1.00000
5 -16.9479 1.00000
6 -16.6323 1.00000
7 -16.1704 1.00000
8 -14.4683 1.00000
9 -12.8402 1.00000
10 -11.8579 1.00000
11 -11.5507 1.00000
12 -11.1221 1.00000
13 -10.8699 1.00000
14 -10.5739 1.00000
15 -10.4316 1.00000
16 -10.1982 1.00000
17 -9.9689 1.00000
18 -9.8633 1.00000
19 -9.7010 1.00000
20 -8.6450 1.00000
21 -7.3745 1.00000
22 -7.2841 1.00000
23 -6.9852 1.00000
24 -6.6327 1.00000
25 -6.3864 1.00007
26 -6.2263 1.00331
27 -5.9420 0.99662
28 -1.9826 -0.00000
29 -1.5905 -0.00000
30 -1.0944 -0.00000
31 -0.3812 0.00000
32 -0.1874 0.00000
33 -0.0772 0.00000
34 0.0604 0.00000
35 0.1197 0.00000
36 0.2008 0.00000
37 0.2697 0.00000
38 0.2985 0.00000
39 0.3790 0.00000
40 0.4298 0.00000
41 0.4478 0.00000
42 0.4501 0.00000
43 0.4918 0.00000
44 0.5044 0.00000
45 0.5193 0.00000
46 0.5374 0.00000
47 0.5748 0.00000
48 0.6200 0.00000
49 0.6526 0.00000
50 0.6680 0.00000
51 0.6943 0.00000
52 0.7269 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2198 1.00000
2 -24.5466 1.00000
3 -24.1236 1.00000
4 -18.8798 1.00000
5 -16.9479 1.00000
6 -16.6323 1.00000
7 -16.1704 1.00000
8 -14.4683 1.00000
9 -12.8402 1.00000
10 -11.8579 1.00000
11 -11.5507 1.00000
12 -11.1221 1.00000
13 -10.8699 1.00000
14 -10.5739 1.00000
15 -10.4316 1.00000
16 -10.1982 1.00000
17 -9.9689 1.00000
18 -9.8633 1.00000
19 -9.7010 1.00000
20 -8.6450 1.00000
21 -7.3745 1.00000
22 -7.2841 1.00000
23 -6.9852 1.00000
24 -6.6327 1.00000
25 -6.3864 1.00007
26 -6.2263 1.00331
27 -5.9420 0.99662
28 -1.9826 -0.00000
29 -1.5905 -0.00000
30 -1.0944 -0.00000
31 -0.3812 0.00000
32 -0.1874 0.00000
33 -0.0772 0.00000
34 0.0604 0.00000
35 0.1197 0.00000
36 0.2008 0.00000
37 0.2697 0.00000
38 0.2986 0.00000
39 0.3790 0.00000
40 0.4299 0.00000
41 0.4478 0.00000
42 0.4501 0.00000
43 0.4918 0.00000
44 0.5044 0.00000
45 0.5193 0.00000
46 0.5374 0.00000
47 0.5748 0.00000
48 0.6200 0.00000
49 0.6527 0.00000
50 0.6680 0.00000
51 0.6943 0.00000
52 0.7269 0.00000
--------------------------------------------------------------------------------------------------------
soft 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 -0.008 -0.002 -0.000 -0.014 -0.003 -0.001
27.493 38.374 -0.011 -0.002 -0.001 -0.020 -0.004 -0.001
-0.008 -0.011 4.350 0.004 0.000 8.117 0.008 0.001
-0.002 -0.002 0.004 4.358 0.002 0.008 8.132 0.004
-0.000 -0.001 0.000 0.002 4.350 0.001 0.004 8.116
-0.014 -0.020 8.117 0.008 0.001 15.156 0.015 0.001
-0.003 -0.004 0.008 8.132 0.004 0.015 15.183 0.007
-0.001 -0.001 0.001 0.004 8.116 0.001 0.007 15.153
pseudopotential strength for first ion, spin component: 2
19.700 27.493 -0.008 -0.002 -0.000 -0.014 -0.003 -0.001
27.493 38.374 -0.011 -0.002 -0.001 -0.020 -0.004 -0.001
-0.008 -0.011 4.350 0.004 0.000 8.117 0.008 0.001
-0.002 -0.002 0.004 4.358 0.002 0.008 8.132 0.004
-0.000 -0.001 0.000 0.002 4.350 0.001 0.004 8.116
-0.014 -0.020 8.117 0.008 0.001 15.156 0.015 0.001
-0.003 -0.004 0.008 8.132 0.004 0.015 15.183 0.007
-0.001 -0.001 0.001 0.004 8.116 0.001 0.007 15.153
total augmentation occupancy for first ion, spin component: 1
8.814 -4.338 -1.028 0.311 -0.004 0.433 -0.141 0.006
-4.338 2.352 0.790 -0.221 0.047 -0.302 0.095 -0.014
-1.028 0.790 4.793 -1.394 -0.320 -1.433 0.472 0.134
0.311 -0.221 -1.394 2.172 -0.626 0.473 -0.542 0.213
-0.004 0.047 -0.320 -0.626 5.598 0.134 0.212 -1.796
0.433 -0.302 -1.433 0.473 0.134 0.455 -0.161 -0.052
-0.141 0.095 0.472 -0.542 0.212 -0.161 0.148 -0.074
0.006 -0.014 0.134 0.213 -1.796 -0.052 -0.074 0.604
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
------------------------ 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 1579.32377 2545.89024 536.84110 154.96347 -677.20942 -470.59203
Hartree 2053.74708 3043.58411 1488.45816 96.49991 -535.02337 -382.83157
E(xc) -214.67360 -214.50650 -215.76952 0.19344 -0.28961 0.00852
Local -4190.98226 -6148.99565 -2606.17338 -241.62655 1211.44675 851.44489
n-local -88.89917 -89.80277 -100.11001 1.58001 -3.70221 -4.29621
augment 13.36018 13.94083 16.25234 -0.44016 0.48724 0.91162
Kinetic 845.23146 844.55901 877.05597 -12.92929 3.06723 5.94151
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9483996 -4.3865818 -2.5011946 -1.7591669 -1.2233961 0.5867305
in kB -0.2601401 -0.5856735 -0.3339464 -0.2348748 -0.1633415 0.0783372
external PRESSURE = -0.3932534 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
-----------------------------------------------------------------------------------------------
-.240E+02 -.694E+01 0.269E+02 0.249E+02 0.936E+01 -.264E+02 -.163E+01 -.260E+01 -.122E+00 -.177E-01 -.842E-02 0.450E-02
0.223E+00 -.416E+02 0.107E+03 0.683E+00 0.384E+02 -.105E+03 -.109E+01 0.325E+01 -.218E+01 -.158E-01 0.427E-03 -.115E-01
-.679E+02 -.208E+03 0.709E+00 0.685E+02 0.209E+03 -.819E+00 -.635E+00 -.467E+00 0.342E+00 -.104E-01 0.124E-01 -.201E-02
0.153E+03 0.147E+03 -.121E+03 -.160E+03 -.148E+03 0.124E+03 0.600E+01 0.123E+01 -.263E+01 -.164E-01 -.807E-02 0.605E-02
-.217E+03 -.543E+02 0.256E+02 0.221E+03 0.588E+02 -.271E+02 -.444E+01 -.442E+01 0.156E+01 0.475E-02 -.147E-01 0.383E-02
0.166E+03 -.162E+03 -.286E+02 -.168E+03 0.167E+03 0.287E+02 0.243E+01 -.567E+01 -.208E+00 -.106E-01 -.179E-01 0.293E-02
0.280E+02 -.130E+02 0.814E+02 -.305E+02 0.130E+02 -.859E+02 0.285E+01 0.763E-01 0.451E+01 -.254E-02 -.306E-03 -.200E-03
-.522E+01 -.735E+02 0.399E+02 0.472E+01 0.784E+02 -.437E+02 0.335E+00 -.460E+01 0.352E+01 -.189E-02 0.101E-02 0.464E-03
-.365E+02 -.469E+02 -.533E+02 0.392E+02 0.479E+02 0.581E+02 -.263E+01 -.118E+01 -.483E+01 -.153E-02 0.263E-02 0.195E-02
0.149E+02 0.768E+02 -.424E+02 -.145E+02 -.823E+02 0.450E+02 -.206E+00 0.518E+01 -.251E+01 -.263E-02 0.410E-03 0.881E-04
0.408E+02 -.162E+02 -.721E+02 -.424E+02 0.200E+02 0.758E+02 0.170E+01 -.386E+01 -.367E+01 -.228E-02 -.145E-02 0.168E-03
0.733E+02 0.357E+02 0.321E+02 -.779E+02 -.358E+02 -.365E+02 0.414E+01 0.235E-01 0.417E+01 -.170E-02 -.695E-03 0.132E-02
-.880E+02 0.200E+02 0.468E+01 0.939E+02 -.229E+02 -.468E+01 -.550E+01 0.228E+01 0.129E+00 0.555E-03 -.195E-02 0.528E-03
-.333E+02 -.305E+02 0.685E+02 0.324E+02 0.330E+02 -.736E+02 0.103E+01 -.274E+01 0.494E+01 0.454E-03 -.214E-02 -.698E-03
-.416E+02 -.494E+02 -.480E+02 0.415E+02 0.529E+02 0.516E+02 0.167E+00 -.400E+01 -.368E+01 0.741E-03 -.140E-02 0.237E-02
0.897E+02 -.156E+02 0.179E+01 -.961E+02 0.150E+02 -.204E+01 0.586E+01 0.518E+00 0.354E+00 -.123E-02 -.241E-02 0.577E-03
0.116E+02 -.529E+02 -.655E+02 -.101E+02 0.553E+02 0.703E+02 -.146E+01 -.257E+01 -.473E+01 -.210E-02 -.157E-02 0.192E-02
0.204E+02 -.643E+02 0.451E+02 -.186E+02 0.680E+02 -.496E+02 -.184E+01 -.359E+01 0.418E+01 -.250E-02 -.109E-02 -.333E-03
-.984E+02 0.246E+03 -.443E+02 0.128E+03 -.267E+03 0.419E+02 -.285E+02 0.211E+02 0.222E+01 -.831E-02 0.325E-02 0.397E-02
-.177E+03 0.203E+03 0.702E+01 0.181E+03 -.237E+03 -.153E+01 -.451E+01 0.355E+02 -.535E+01 -.101E-01 -.126E-01 0.821E-02
0.206E+03 0.451E+02 0.391E+02 -.219E+03 -.737E+02 -.385E+02 0.131E+02 0.297E+02 -.476E+00 -.119E-01 -.127E-02 0.231E-02
-----------------------------------------------------------------------------------------------
0.149E+02 -.631E+02 0.441E+01 0.284E-13 -.853E-13 0.000E+00 -.148E+02 0.631E+02 -.445E+01 -.113E+00 -.558E-01 0.265E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37828 9.67246 10.12841 -0.775991 -0.183714 0.413587
6.60123 11.37340 9.27730 -0.199432 0.113537 -0.279129
7.12811 12.55789 9.61099 -0.055150 -0.062504 0.230248
4.73861 7.88023 11.42327 -0.202530 -0.021673 -0.030396
9.00725 10.26118 9.76053 -0.626111 -0.016056 0.123294
4.11842 11.39519 10.35743 0.326813 -0.702350 -0.148865
6.01176 11.35426 8.33771 0.303367 0.078033 0.043645
7.05920 13.41678 8.95510 -0.173171 0.322108 -0.292440
7.64477 12.77085 10.55243 0.036911 -0.194010 -0.012225
4.79175 6.89991 11.89830 0.267643 -0.291317 0.154250
4.42251 8.63564 12.15914 0.145905 -0.061492 0.057848
3.97183 7.85605 10.65609 -0.473807 -0.131820 -0.238508
9.99905 9.83333 9.74395 0.426350 -0.565885 0.123755
8.81667 10.76845 8.80853 0.169587 -0.155837 -0.139790
8.96391 11.06444 10.52665 0.134832 -0.489049 -0.072029
3.04171 11.29901 10.29950 -0.573638 -0.076528 0.106271
4.41107 11.88488 11.29849 -0.037301 -0.191638 0.150691
4.45729 12.05792 9.56306 -0.083405 0.134762 -0.287420
5.99402 8.17256 10.82644 0.896355 0.552659 -0.179465
8.01930 9.21028 10.00443 -0.057483 0.774517 0.143340
4.66505 10.05063 10.23323 0.550254 1.168256 0.133338
-----------------------------------------------------------------------------------
total drift: -0.000642 -0.016463 -0.019175
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -113.4613449980 eV
energy without entropy= -113.4751829360 energy(sigma->0) = -113.46595764
d Force = 0.9102186E-01[ 0.742E-01, 0.108E+00] d Energy = 0.9080239E-01 0.219E-03
d Force = 0.9024809E+01[ 0.912E+01, 0.893E+01] d Ewald = 0.9024422E+01 0.386E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.090802 1 .order -0.091022 -0.107870 -0.074173
(g-gl).g = 0.659E+00 g.g = 0.582E+00 gl.gl = 0.477E+00
g(Force) = 0.582E+00 g(Stress)= 0.000E+00 ortho =-0.555E-01
gamma = 1.38255
trial = 0.21350
opt step = 0.75929 (harmonic = 0.68344) maximal distance =0.13022902
next E = -113.552488 (d E = -0.18195)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3392465E-01 (-0.4397035E+01)
number of electron 54.0000069 magnetization -0.0000000
augmentation part 2.4334833 magnetization -0.0000001
free energy = -0.113495269622E+03 energy without entropy= -0.113508904044E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5518597E-01 (-0.7812210E-01)
number of electron 54.0000069 magnetization -0.0000000
augmentation part 2.4404835 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1393
1.1393
free energy = -0.113550455596E+03 energy without entropy= -0.113564208944E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.7969319E-02 (-0.3699713E-02)
number of electron 54.0000069 magnetization -0.0000000
augmentation part 2.4353234 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4837
0.9746 1.9928
free energy = -0.113542486278E+03 energy without entropy= -0.113555947767E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1215510E-03 (-0.1083697E-02)
number of electron 54.0000069 magnetization -0.0000000
augmentation part 2.4370131 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4456
2.3136 1.0924 0.9310
free energy = -0.113542607829E+03 energy without entropy= -0.113556710743E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.4876154E-03 (-0.2837357E-03)
number of electron 54.0000069 magnetization -0.0000000
augmentation part 2.4366735 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4146
2.4063 0.9105 1.1709 1.1709
free energy = -0.113543095444E+03 energy without entropy= -0.113557208384E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7799015E-05 (-0.5595016E-04)
number of electron 54.0000069 magnetization -0.0000000
augmentation part 2.4361243 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4135
2.4627 1.6356 1.1125 0.9283 0.9283
free energy = -0.113543103243E+03 energy without entropy= -0.113556932749E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 7) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.7481209E-04 (-0.1166731E-04)
number of electron 54.0000069 magnetization -0.0000000
augmentation part 2.4363032 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4523
2.6021 2.0597 1.0672 0.9407 1.0220 1.0220
free energy = -0.113543178055E+03 energy without entropy= -0.113557045008E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1066042E-03 (-0.5985450E-05)
number of electron 54.0000069 magnetization -0.0000000
augmentation part 2.4364390 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4098
2.5999 1.8584 1.3603 1.1597 0.9001 0.9950 0.9950
free energy = -0.113543284659E+03 energy without entropy= -0.113557192081E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9547642E-04 (-0.1537549E-05)
number of electron 54.0000069 magnetization -0.0000000
augmentation part 2.4364333 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4296
2.6577 2.1939 1.3311 1.3311 0.9431 0.9431 1.0185 1.0185
free energy = -0.113543380136E+03 energy without entropy= -0.113557259960E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1108802E-03 (-0.9677052E-06)
number of electron 54.0000069 magnetization -0.0000000
augmentation part 2.4364242 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4777
2.9336 2.4235 1.5249 1.5249 0.9931 0.9931 0.9547 0.9758 0.9758
free energy = -0.113543491016E+03 energy without entropy= -0.113557355533E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1211101E-03 (-0.8033442E-06)
number of electron 54.0000069 magnetization -0.0000000
augmentation part 2.4364123 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6356
4.1483 2.6277 2.0300 1.0170 1.0170 1.3601 1.1524 1.1524 0.9051 0.9458
free energy = -0.113543612126E+03 energy without entropy= -0.113557472300E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1206677E-03 (-0.1462492E-05)
number of electron 54.0000069 magnetization -0.0000000
augmentation part 2.4364168 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6826
5.3170 2.6136 2.1182 1.3341 1.3341 1.0106 1.0106 1.1535 0.9517 0.9205
0.7443
free energy = -0.113543732794E+03 energy without entropy= -0.113557588852E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3767683E-04 (-0.4508781E-06)
number of electron 54.0000069 magnetization -0.0000000
augmentation part 2.4364293 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6876
6.1202 2.5747 2.1586 1.4317 1.4317 1.0070 1.0070 0.9766 0.9766 0.9643
0.9643 0.6381
free energy = -0.113543770471E+03 energy without entropy= -0.113557621115E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 14) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1316418E-04 (-0.8132218E-07)
number of electron 54.0000069 magnetization -0.0000000
augmentation part 2.4364236 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6567
6.0545 2.6018 2.1429 1.2462 1.2462 1.3752 1.3752 1.0205 1.0205 1.0078
0.9650 0.8329 0.6491
free energy = -0.113543783635E+03 energy without entropy= -0.113557634594E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 15) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1932015E-04 (-0.5292405E-07)
number of electron 54.0000069 magnetization -0.0000000
augmentation part 2.4364174 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7416
6.6371 2.7029 2.1537 2.1537 1.3163 1.3163 1.3391 1.3391 1.0260 1.0260
0.9660 0.9660 0.8298 0.6108
free energy = -0.113543802955E+03 energy without entropy= -0.113557654577E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 16) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2490494E-04 (-0.9629606E-07)
number of electron 54.0000069 magnetization -0.0000000
augmentation part 2.4364175 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7060
6.7782 2.8408 2.2478 2.2478 1.3881 1.3881 1.1655 1.1655 1.0250 1.0250
0.9224 0.9224 0.9315 0.9315 0.6100
free energy = -0.113543827860E+03 energy without entropy= -0.113557677824E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 17) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5170371E-05 (-0.2049264E-07)
number of electron 54.0000069 magnetization -0.0000000
augmentation part 2.4364175 magnetization 0.0000000
free energy = -0.113543833030E+03 energy without entropy= -0.113557682618E+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 -94.5725 2 -58.6444 3 -58.7247 4 -59.1048 5 -59.2957
6 -59.4265 7 -42.1750 8 -42.0410 9 -42.1979 10 -41.7509
11 -41.6522 12 -41.6805 13 -41.8559 14 -41.6459 15 -41.7263
16 -41.8956 17 -41.7363 18 -41.7297 19 -80.1181 20 -80.2101
21 -80.2186
E-fermi : -5.7521 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 -25.2137 1.00000
2 -24.5945 1.00000
3 -24.1529 1.00000
4 -18.7185 1.00000
5 -16.9787 1.00000
6 -16.6272 1.00000
7 -16.2214 1.00000
8 -14.3983 1.00000
9 -12.8678 1.00000
10 -11.9084 1.00000
11 -11.5272 1.00000
12 -11.0855 1.00000
13 -10.8582 1.00000
14 -10.5068 1.00000
15 -10.4023 1.00000
16 -10.2230 1.00000
17 -9.9953 1.00000
18 -9.7829 1.00000
19 -9.7498 1.00000
20 -8.6095 1.00000
21 -7.4456 1.00000
22 -7.2455 1.00000
23 -7.0123 1.00000
24 -6.6108 1.00000
25 -6.3636 1.00007
26 -6.2014 1.00333
27 -5.9175 0.99660
28 -1.9955 -0.00000
29 -1.5644 -0.00000
30 -1.0944 -0.00000
31 -0.3832 0.00000
32 -0.1727 0.00000
33 -0.0624 0.00000
34 0.0787 0.00000
35 0.1304 0.00000
36 0.2100 0.00000
37 0.2726 0.00000
38 0.3031 0.00000
39 0.3999 0.00000
40 0.4406 0.00000
41 0.4589 0.00000
42 0.4649 0.00000
43 0.4955 0.00000
44 0.5111 0.00000
45 0.5227 0.00000
46 0.5518 0.00000
47 0.5983 0.00000
48 0.6309 0.00000
49 0.6577 0.00000
50 0.6659 0.00000
51 0.7014 0.00000
52 0.7366 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2137 1.00000
2 -24.5945 1.00000
3 -24.1529 1.00000
4 -18.7185 1.00000
5 -16.9787 1.00000
6 -16.6272 1.00000
7 -16.2214 1.00000
8 -14.3983 1.00000
9 -12.8678 1.00000
10 -11.9084 1.00000
11 -11.5272 1.00000
12 -11.0855 1.00000
13 -10.8582 1.00000
14 -10.5068 1.00000
15 -10.4023 1.00000
16 -10.2230 1.00000
17 -9.9953 1.00000
18 -9.7829 1.00000
19 -9.7498 1.00000
20 -8.6095 1.00000
21 -7.4456 1.00000
22 -7.2455 1.00000
23 -7.0123 1.00000
24 -6.6108 1.00000
25 -6.3636 1.00007
26 -6.2014 1.00333
27 -5.9175 0.99660
28 -1.9955 -0.00000
29 -1.5644 -0.00000
30 -1.0944 -0.00000
31 -0.3832 0.00000
32 -0.1727 0.00000
33 -0.0624 0.00000
34 0.0787 0.00000
35 0.1304 0.00000
36 0.2100 0.00000
37 0.2726 0.00000
38 0.3031 0.00000
39 0.3999 0.00000
40 0.4406 0.00000
41 0.4589 0.00000
42 0.4649 0.00000
43 0.4955 0.00000
44 0.5112 0.00000
45 0.5227 0.00000
46 0.5518 0.00000
47 0.5983 0.00000
48 0.6309 0.00000
49 0.6577 0.00000
50 0.6659 0.00000
51 0.7014 0.00000
52 0.7366 0.00000
--------------------------------------------------------------------------------------------------------
soft 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 27.490 -0.006 0.000 -0.001 -0.012 0.000 -0.003
27.490 38.370 -0.009 0.000 -0.002 -0.017 0.001 -0.004
-0.006 -0.009 4.350 0.005 0.000 8.116 0.009 0.001
0.000 0.000 0.005 4.357 0.002 0.009 8.130 0.004
-0.001 -0.002 0.000 0.002 4.349 0.001 0.004 8.115
-0.012 -0.017 8.116 0.009 0.001 15.153 0.017 0.001
0.000 0.001 0.009 8.130 0.004 0.017 15.179 0.007
-0.003 -0.004 0.001 0.004 8.115 0.001 0.007 15.152
pseudopotential strength for first ion, spin component: 2
19.697 27.490 -0.006 0.000 -0.001 -0.012 0.000 -0.003
27.490 38.370 -0.009 0.000 -0.002 -0.017 0.001 -0.004
-0.006 -0.009 4.350 0.005 0.000 8.116 0.009 0.001
0.000 0.000 0.005 4.357 0.002 0.009 8.130 0.004
-0.001 -0.002 0.000 0.002 4.349 0.001 0.004 8.115
-0.012 -0.017 8.116 0.009 0.001 15.153 0.017 0.001
0.000 0.001 0.009 8.130 0.004 0.017 15.179 0.007
-0.003 -0.004 0.001 0.004 8.115 0.001 0.007 15.152
total augmentation occupancy for first ion, spin component: 1
8.883 -4.387 -1.104 0.370 -0.265 0.461 -0.163 0.108
-4.387 2.384 0.823 -0.259 0.207 -0.314 0.109 -0.074
-1.104 0.823 4.728 -1.400 -0.413 -1.418 0.472 0.170
0.370 -0.259 -1.400 2.203 -0.614 0.472 -0.549 0.207
-0.265 0.207 -0.413 -0.614 5.713 0.169 0.207 -1.842
0.461 -0.314 -1.418 0.472 0.169 0.451 -0.161 -0.065
-0.163 0.109 0.472 -0.549 0.207 -0.161 0.149 -0.071
0.108 -0.074 0.170 0.207 -1.842 -0.065 -0.071 0.622
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
------------------------ 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 1572.45486 2519.76810 545.89113 135.41876 -679.49750 -466.77388
Hartree 2046.93591 3023.24315 1492.00138 88.08011 -540.43828 -382.21770
E(xc) -214.64271 -214.46012 -215.69349 0.17216 -0.26224 0.00762
Local -4176.81106 -6102.98894 -2618.45905 -216.10127 1220.12135 847.59885
n-local -88.64526 -90.66229 -100.24549 1.30230 -3.70601 -4.35556
augment 13.35508 14.12055 16.31363 -0.34230 0.45085 0.90391
Kinetic 843.70075 845.03959 876.79206 -10.42537 2.12792 5.98625
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7082728 -4.9958104 -2.4557009 -1.8956032 -1.2039155 1.1494963
in kB -0.3615944 -0.6670145 -0.3278724 -0.2530910 -0.1607405 0.1534747
external PRESSURE = -0.4521604 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
-----------------------------------------------------------------------------------------------
-.267E+02 -.120E+02 0.271E+02 0.273E+02 0.138E+02 -.268E+02 -.821E+00 -.181E+01 -.294E+00 -.196E-03 0.721E-04 0.359E-04
-.288E+01 -.397E+02 0.113E+03 0.385E+01 0.366E+02 -.111E+03 -.508E+00 0.390E+01 -.143E+01 -.125E-04 -.189E-03 0.170E-03
-.710E+02 -.201E+03 -.564E+00 0.713E+02 0.200E+03 0.120E+00 -.934E+00 -.345E+00 0.626E-01 0.103E-03 -.398E-04 0.203E-03
0.148E+03 0.144E+03 -.119E+03 -.154E+03 -.145E+03 0.121E+03 0.611E+01 0.149E+01 -.270E+01 -.281E-05 0.393E-05 -.267E-05
-.220E+03 -.525E+02 0.238E+02 0.224E+03 0.568E+02 -.253E+02 -.459E+01 -.419E+01 0.144E+01 -.414E-04 0.179E-03 0.233E-04
0.171E+03 -.163E+03 -.302E+02 -.173E+03 0.168E+03 0.303E+02 0.278E+01 -.539E+01 -.201E+00 0.961E-04 -.233E-03 0.470E-05
0.287E+02 -.163E+02 0.807E+02 -.315E+02 0.165E+02 -.855E+02 0.299E+01 -.340E+00 0.464E+01 -.321E-04 -.208E-04 -.153E-04
-.486E+01 -.732E+02 0.392E+02 0.430E+01 0.781E+02 -.430E+02 0.408E+00 -.458E+01 0.347E+01 -.240E-05 0.243E-04 -.581E-05
-.341E+02 -.475E+02 -.539E+02 0.367E+02 0.486E+02 0.591E+02 -.238E+01 -.144E+01 -.503E+01 0.142E-04 -.278E-04 0.367E-04
0.130E+02 0.779E+02 -.416E+02 -.123E+02 -.840E+02 0.445E+02 -.451E+00 0.544E+01 -.249E+01 -.221E-04 0.738E-04 -.353E-04
0.414E+02 -.158E+02 -.716E+02 -.431E+02 0.198E+02 0.756E+02 0.181E+01 -.389E+01 -.383E+01 0.318E-04 -.948E-04 -.823E-04
0.724E+02 0.360E+02 0.338E+02 -.774E+02 -.362E+02 -.389E+02 0.417E+01 0.842E-01 0.452E+01 0.772E-04 -.642E-05 0.962E-04
-.869E+02 0.220E+02 0.474E+01 0.925E+02 -.249E+02 -.474E+01 -.536E+01 0.239E+01 0.161E+00 0.394E-04 -.153E-04 0.121E-04
-.335E+02 -.298E+02 0.684E+02 0.327E+02 0.325E+02 -.736E+02 0.987E+00 -.268E+01 0.500E+01 -.361E-04 0.403E-04 -.329E-04
-.421E+02 -.500E+02 -.471E+02 0.422E+02 0.537E+02 0.507E+02 0.385E-01 -.409E+01 -.363E+01 -.292E-04 0.579E-04 0.461E-04
0.894E+02 -.148E+02 0.833E+00 -.955E+02 0.142E+02 -.101E+01 0.577E+01 0.446E+00 0.262E+00 -.139E-04 -.105E-04 0.700E-05
0.123E+02 -.536E+02 -.639E+02 -.111E+02 0.558E+02 0.681E+02 -.131E+01 -.266E+01 -.443E+01 -.278E-05 -.140E-04 -.362E-05
0.214E+02 -.642E+02 0.445E+02 -.199E+02 0.678E+02 -.487E+02 -.166E+01 -.357E+01 0.402E+01 -.117E-06 -.220E-04 0.178E-04
-.920E+02 0.243E+03 -.479E+02 0.120E+03 -.264E+03 0.464E+02 -.281E+02 0.211E+02 0.171E+01 -.618E-03 -.278E-03 0.283E-03
-.171E+03 0.197E+03 0.603E+01 0.174E+03 -.232E+03 -.327E+00 -.260E+01 0.354E+02 -.539E+01 -.161E-03 0.512E-04 -.605E-04
0.200E+03 0.468E+02 0.374E+02 -.211E+03 -.762E+02 -.375E+02 0.117E+02 0.299E+02 0.449E+00 -.748E-04 -.198E-03 0.230E-04
-----------------------------------------------------------------------------------------------
0.120E+02 -.653E+02 0.366E+01 -.284E-13 0.142E-12 -.142E-13 -.120E+02 0.653E+02 -.368E+01 -.884E-03 -.647E-03 0.720E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.36632 9.69126 10.13232 -0.238254 -0.055354 -0.038496
6.59691 11.39064 9.22243 0.469160 0.823013 0.632360
7.13730 12.57944 9.60092 -0.699959 -0.690226 -0.380472
4.73366 7.86668 11.43892 0.844357 0.351550 -0.461690
9.03083 10.21671 9.77549 -0.562795 0.091243 -0.055857
4.09695 11.37831 10.36255 0.303451 0.374736 -0.055558
6.00823 11.44787 8.29793 0.180571 -0.160312 -0.227729
7.05486 13.44300 8.94853 -0.148362 0.277438 -0.265096
7.59801 12.82662 10.55409 0.276622 -0.379273 0.208527
4.82318 6.89245 11.88872 0.256858 -0.661753 0.357892
4.40741 8.60214 12.17607 0.098525 0.169086 0.212438
4.00197 7.83509 10.66058 -0.914238 -0.133920 -0.576771
10.01508 9.76026 9.75446 0.254551 -0.514738 0.157648
8.85148 10.71363 8.81846 0.179890 -0.024458 -0.225600
9.01384 11.03039 10.52768 0.104468 -0.403886 0.015707
3.01321 11.28404 10.31850 -0.365180 -0.205393 0.081672
4.37888 11.91058 11.30252 -0.085306 -0.480045 -0.147824
4.41404 12.06407 9.56409 -0.160105 -0.039474 -0.118569
6.00797 8.18953 10.83013 0.182413 0.394409 0.199418
8.00936 9.21259 10.01543 -0.173351 0.695080 0.313456
4.68231 10.08004 10.23116 0.196684 0.572275 0.374545
-----------------------------------------------------------------------------------
total drift: -0.010316 -0.022925 -0.026766
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -113.5438330302 eV
energy without entropy= -113.5576826176 energy(sigma->0) = -113.54844956
d Force = 0.8356517E-01[-0.225E-01, 0.190E+00] d Energy = 0.8248803E-01 0.108E-02
d Force = 0.2394686E+02[ 0.246E+02, 0.233E+02] d Ewald = 0.2394112E+02 0.574E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6744353E-01 (-0.9990738E+00)
number of electron 54.0000019 magnetization 0.0000000
augmentation part 2.4398574 magnetization -0.0000001
free energy = -0.113611271386E+03 energy without entropy= -0.113624532096E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1635320E-01 (-0.2316709E-01)
number of electron 54.0000019 magnetization -0.0000000
augmentation part 2.4456020 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0780
1.0780
free energy = -0.113627624581E+03 energy without entropy= -0.113640415229E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1983685E-02 (-0.1022934E-02)
number of electron 54.0000019 magnetization -0.0000000
augmentation part 2.4425329 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4706
0.9932 1.9480
free energy = -0.113625640897E+03 energy without entropy= -0.113638399852E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1919656E-03 (-0.4214021E-03)
number of electron 54.0000019 magnetization -0.0000000
augmentation part 2.4433473 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3891
2.2585 0.9544 0.9544
free energy = -0.113625832862E+03 energy without entropy= -0.113638703804E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2928534E-04 (-0.8285911E-04)
number of electron 54.0000019 magnetization -0.0000000
augmentation part 2.4433392 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4040
2.4610 1.1624 1.1624 0.8301
free energy = -0.113625862148E+03 energy without entropy= -0.113638627283E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.5651258E-05 (-0.1965411E-04)
number of electron 54.0000019 magnetization -0.0000000
augmentation part 2.4430943 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3333
2.3615 1.1976 1.1976 0.9548 0.9548
free energy = -0.113625856496E+03 energy without entropy= -0.113638572637E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1940703E-05 (-0.3474919E-05)
number of electron 54.0000019 magnetization -0.0000000
augmentation part 2.4430943 magnetization 0.0000000
free energy = -0.113625858437E+03 energy without entropy= -0.113638603528E+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 -94.5851 2 -58.5914 3 -58.6889 4 -59.1781 5 -59.2859
6 -59.4615 7 -42.0552 8 -41.9050 9 -42.0419 10 -41.6391
11 -41.6350 12 -41.5767 13 -41.6725 14 -41.6304 15 -41.7365
16 -41.7860 17 -41.7650 18 -41.7447 19 -80.1839 20 -80.2114
21 -80.2970
E-fermi : -5.7206 XC(G=0): -0.2716 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3308 1.00000
2 -24.7010 1.00000
3 -24.2583 1.00000
4 -18.7844 1.00000
5 -16.9824 1.00000
6 -16.6352 1.00000
7 -16.1690 1.00000
8 -14.2528 1.00000
9 -12.9114 1.00000
10 -11.9826 1.00000
11 -11.5337 1.00000
12 -11.1055 1.00000
13 -10.8815 1.00000
14 -10.5350 1.00000
15 -10.4227 1.00000
16 -10.2491 1.00000
17 -10.0243 1.00000
18 -9.7515 1.00000
19 -9.7295 1.00000
20 -8.4878 1.00000
21 -7.4608 1.00000
22 -7.2009 1.00000
23 -7.0372 1.00000
24 -6.6664 1.00000
25 -6.4203 1.00000
26 -6.2062 1.00159
27 -5.8875 0.99841
28 -1.9358 -0.00000
29 -1.5373 -0.00000
30 -1.0331 -0.00000
31 -0.3793 0.00000
32 -0.1579 0.00000
33 -0.0573 0.00000
34 0.0739 0.00000
35 0.1186 0.00000
36 0.2005 0.00000
37 0.2658 0.00000
38 0.3025 0.00000
39 0.3886 0.00000
40 0.4266 0.00000
41 0.4499 0.00000
42 0.4560 0.00000
43 0.4867 0.00000
44 0.4996 0.00000
45 0.5183 0.00000
46 0.5315 0.00000
47 0.5791 0.00000
48 0.6173 0.00000
49 0.6446 0.00000
50 0.6546 0.00000
51 0.6916 0.00000
52 0.7188 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3308 1.00000
2 -24.7010 1.00000
3 -24.2583 1.00000
4 -18.7844 1.00000
5 -16.9824 1.00000
6 -16.6352 1.00000
7 -16.1690 1.00000
8 -14.2528 1.00000
9 -12.9114 1.00000
10 -11.9826 1.00000
11 -11.5337 1.00000
12 -11.1055 1.00000
13 -10.8815 1.00000
14 -10.5350 1.00000
15 -10.4227 1.00000
16 -10.2491 1.00000
17 -10.0243 1.00000
18 -9.7515 1.00000
19 -9.7295 1.00000
20 -8.4878 1.00000
21 -7.4608 1.00000
22 -7.2009 1.00000
23 -7.0372 1.00000
24 -6.6664 1.00000
25 -6.4203 1.00000
26 -6.2062 1.00159
27 -5.8875 0.99841
28 -1.9358 -0.00000
29 -1.5373 -0.00000
30 -1.0331 -0.00000
31 -0.3793 0.00000
32 -0.1579 0.00000
33 -0.0573 0.00000
34 0.0739 0.00000
35 0.1186 0.00000
36 0.2005 0.00000
37 0.2658 0.00000
38 0.3025 0.00000
39 0.3886 0.00000
40 0.4266 0.00000
41 0.4499 0.00000
42 0.4560 0.00000
43 0.4867 0.00000
44 0.4996 0.00000
45 0.5183 0.00000
46 0.5314 0.00000
47 0.5791 0.00000
48 0.6173 0.00000
49 0.6446 0.00000
50 0.6546 0.00000
51 0.6916 0.00000
52 0.7188 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.699 27.492 -0.007 0.000 -0.002 -0.013 0.000 -0.004
27.492 38.373 -0.010 0.000 -0.003 -0.018 0.000 -0.006
-0.007 -0.010 4.350 0.005 0.000 8.117 0.009 0.001
0.000 0.000 0.005 4.357 0.002 0.009 8.130 0.004
-0.002 -0.003 0.000 0.002 4.350 0.001 0.004 8.116
-0.013 -0.018 8.117 0.009 0.001 15.154 0.017 0.001
0.000 0.000 0.009 8.130 0.004 0.017 15.179 0.007
-0.004 -0.006 0.001 0.004 8.116 0.001 0.007 15.154
pseudopotential strength for first ion, spin component: 2
19.699 27.492 -0.007 0.000 -0.002 -0.013 0.000 -0.004
27.492 38.373 -0.010 0.000 -0.003 -0.018 0.000 -0.006
-0.007 -0.010 4.350 0.005 0.000 8.117 0.009 0.001
0.000 0.000 0.005 4.357 0.002 0.009 8.130 0.004
-0.002 -0.003 0.000 0.002 4.350 0.001 0.004 8.116
-0.013 -0.018 8.117 0.009 0.001 15.154 0.017 0.001
0.000 0.000 0.009 8.130 0.004 0.017 15.179 0.007
-0.004 -0.006 0.001 0.004 8.116 0.001 0.007 15.154
total augmentation occupancy for first ion, spin component: 1
9.008 -4.471 -1.182 0.462 -0.365 0.489 -0.198 0.146
-4.471 2.438 0.865 -0.313 0.268 -0.328 0.128 -0.097
-1.182 0.865 4.744 -1.403 -0.453 -1.427 0.475 0.185
0.462 -0.313 -1.403 2.223 -0.617 0.475 -0.556 0.208
-0.365 0.268 -0.453 -0.617 5.815 0.185 0.208 -1.883
0.489 -0.328 -1.427 0.475 0.185 0.456 -0.163 -0.071
-0.198 0.128 0.475 -0.556 0.208 -0.163 0.152 -0.072
0.146 -0.097 0.185 0.208 -1.883 -0.071 -0.072 0.637
total augmentation occupancy for first ion, spin component: 2
-0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
------------------------ 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 1575.38849 2517.69079 547.11539 132.07332 -682.55211 -468.56501
Hartree 2048.49883 3020.05905 1494.87494 84.44194 -544.55199 -382.12368
E(xc) -214.62180 -214.44226 -215.66788 0.17769 -0.26521 0.00513
Local -4181.41926 -6097.10213 -2623.17888 -208.60364 1227.87021 848.81459
n-local -88.40046 -90.83073 -100.07707 1.13354 -3.74869 -4.24310
augment 13.37134 14.21072 16.35349 -0.32307 0.44985 0.90133
Kinetic 842.87228 845.67745 876.37860 -9.68386 2.39618 5.88760
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3664402 -3.7929681 -3.2572817 -0.7840917 -0.4017786 0.6768599
in kB -0.4494695 -0.5064173 -0.4348952 -0.1046878 -0.0536434 0.0903708
external PRESSURE = -0.4635940 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
-----------------------------------------------------------------------------------------------
-.269E+02 -.130E+02 0.299E+02 0.275E+02 0.146E+02 -.294E+02 -.470E+00 -.139E+01 -.673E+00 -.995E-02 -.130E-01 0.432E-02
-.191E+01 -.354E+02 0.115E+03 0.238E+01 0.314E+02 -.113E+03 -.690E+00 0.368E+01 -.163E+01 -.687E-02 -.452E-02 0.279E-02
-.734E+02 -.204E+03 -.160E+01 0.741E+02 0.205E+03 0.150E+01 -.651E+00 0.259E+00 0.272E+00 -.108E-01 -.661E-02 -.732E-03
0.149E+03 0.145E+03 -.118E+03 -.154E+03 -.146E+03 0.120E+03 0.596E+01 0.139E+01 -.270E+01 -.594E-03 -.201E-02 -.158E-02
-.223E+03 -.522E+02 0.250E+02 0.227E+03 0.564E+02 -.265E+02 -.439E+01 -.431E+01 0.141E+01 -.615E-02 -.128E-01 0.298E-02
0.174E+03 -.164E+03 -.297E+02 -.177E+03 0.170E+03 0.298E+02 0.265E+01 -.551E+01 -.202E+00 -.354E-02 -.939E-02 0.398E-02
0.286E+02 -.166E+02 0.803E+02 -.311E+02 0.167E+02 -.848E+02 0.290E+01 -.394E+00 0.450E+01 -.194E-02 -.169E-02 0.406E-03
-.511E+01 -.731E+02 0.385E+02 0.462E+01 0.776E+02 -.419E+02 0.366E+00 -.448E+01 0.330E+01 -.178E-02 -.345E-03 -.566E-04
-.334E+02 -.478E+02 -.535E+02 0.358E+02 0.488E+02 0.581E+02 -.224E+01 -.147E+01 -.484E+01 -.157E-02 -.621E-03 0.140E-02
0.126E+02 0.772E+02 -.409E+02 -.119E+02 -.827E+02 0.435E+02 -.438E+00 0.523E+01 -.239E+01 0.104E-04 0.163E-02 -.145E-02
0.418E+02 -.149E+02 -.713E+02 -.435E+02 0.187E+02 0.751E+02 0.186E+01 -.375E+01 -.382E+01 0.394E-03 -.140E-02 -.166E-02
0.716E+02 0.361E+02 0.333E+02 -.762E+02 -.364E+02 -.378E+02 0.404E+01 0.144E+00 0.430E+01 0.110E-02 -.892E-04 0.402E-03
-.858E+02 0.227E+02 0.461E+01 0.907E+02 -.253E+02 -.460E+01 -.508E+01 0.233E+01 0.141E+00 -.798E-03 -.235E-02 0.319E-03
-.341E+02 -.294E+02 0.686E+02 0.334E+02 0.321E+02 -.739E+02 0.900E+00 -.265E+01 0.505E+01 -.103E-02 -.241E-02 -.161E-03
-.430E+02 -.502E+02 -.471E+02 0.431E+02 0.541E+02 0.509E+02 -.632E-01 -.414E+01 -.370E+01 -.110E-02 -.228E-02 0.107E-02
0.888E+02 -.142E+02 0.443E+00 -.944E+02 0.135E+02 -.581E+00 0.556E+01 0.459E+00 0.209E+00 -.185E-03 -.173E-02 0.503E-03
0.128E+02 -.539E+02 -.640E+02 -.116E+02 0.562E+02 0.684E+02 -.127E+01 -.269E+01 -.448E+01 -.114E-02 -.202E-02 0.525E-03
0.221E+02 -.642E+02 0.449E+02 -.206E+02 0.678E+02 -.491E+02 -.158E+01 -.360E+01 0.406E+01 -.166E-02 -.159E-02 0.939E-03
-.911E+02 0.243E+03 -.495E+02 0.120E+03 -.263E+03 0.483E+02 -.287E+02 0.210E+02 0.143E+01 -.117E-01 -.899E-02 0.383E-02
-.169E+03 0.196E+03 0.446E+01 0.170E+03 -.231E+03 0.174E+01 -.175E+01 0.354E+02 -.586E+01 -.127E-01 -.160E-01 0.735E-02
0.198E+03 0.475E+02 0.354E+02 -.209E+03 -.772E+02 -.354E+02 0.113E+02 0.298E+02 0.375E+00 -.343E-02 -.118E-01 0.919E-02
-----------------------------------------------------------------------------------------------
0.119E+02 -.652E+02 0.517E+01 0.000E+00 0.995E-13 -.639E-13 -.118E+02 0.653E+02 -.523E+01 -.754E-01 -.100E+00 0.344E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.35853 9.69681 10.13305 0.056796 0.276583 -0.191165
6.60274 11.40933 9.21356 -0.224841 -0.336831 0.094238
7.12954 12.57604 9.59157 -0.042145 0.825304 0.174860
4.74511 7.86753 11.43707 0.418047 -0.036804 -0.451698
9.03011 10.20296 9.77972 0.094811 -0.108381 -0.169894
4.09435 11.37839 10.36343 -0.236220 0.526149 -0.056792
6.00983 11.47730 8.28083 0.337151 -0.254966 0.004665
7.05108 13.45626 8.94217 -0.125114 -0.002806 -0.081366
7.58637 12.83973 10.55791 0.131285 -0.520364 -0.145204
4.83790 6.87961 11.89102 0.233846 -0.228163 0.139798
4.40380 8.59335 12.18515 0.173987 0.092413 0.073939
3.99802 7.82586 10.65314 -0.521061 -0.097695 -0.225667
10.02450 9.72733 9.76050 -0.230542 -0.283859 0.156478
8.86614 10.69456 8.81833 0.156200 0.028530 -0.252529
9.03249 11.01249 10.52828 0.081801 -0.234381 0.108193
2.99781 11.27574 10.32625 0.039277 -0.183605 0.072728
4.36657 11.91187 11.30159 -0.041549 -0.402966 -0.078840
4.39680 12.06556 9.56260 -0.129533 0.009833 -0.151136
6.01557 8.20146 10.83449 0.021412 0.276218 0.237555
8.00328 9.22420 10.02405 -0.321497 0.464255 0.349058
4.69125 10.09897 10.23628 0.127886 0.191538 0.392781
-----------------------------------------------------------------------------------
total drift: -0.006319 -0.014040 -0.029426
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -113.6258584371 eV
energy without entropy= -113.6386035280 energy(sigma->0) = -113.63010680
d Force = 0.8208800E-01[ 0.322E-01, 0.132E+00] d Energy = 0.8202541E-01 0.626E-04
d Force =-0.2080481E+01[-0.210E+01,-0.206E+01] d Ewald =-0.2080674E+01 0.193E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.082025 1 .order -0.082088 -0.131967 -0.032209
(g-gl).g = 0.336E+00 g.g = 0.433E+00 gl.gl = 0.582E+00
g(Force) = 0.433E+00 g(Stress)= 0.000E+00 ortho =-0.412E-01
gamma = 0.57679
trial = 0.32266
opt step = 0.42683 (harmonic = 0.42683) maximal distance =0.03892452
next E = -113.631121 (d E = -0.08729)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3650834E-02 (-0.1041948E+00)
number of electron 54.0000000 magnetization -0.0000000
augmentation part 2.4444871 magnetization -0.0000000
free energy = -0.113629507331E+03 energy without entropy= -0.113642092587E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1664726E-02 (-0.2446729E-02)
number of electron 54.0000000 magnetization 0.0000000
augmentation part 2.4460257 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0767
1.0767
free energy = -0.113631172057E+03 energy without entropy= -0.113643634112E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 3) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.2039904E-03 (-0.9683720E-04)
number of electron 54.0000000 magnetization 0.0000000
augmentation part 2.4453593 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4747
1.0504 1.8989
free energy = -0.113630968067E+03 energy without entropy= -0.113643417495E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3249047E-04 (-0.4462760E-04)
number of electron 54.0000000 magnetization 0.0000000
augmentation part 2.4456319 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3981
2.2536 0.9703 0.9703
free energy = -0.113631000557E+03 energy without entropy= -0.113643481008E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1373886E-04 (-0.8719822E-05)
number of electron 54.0000000 magnetization 0.0000000
augmentation part 2.4456002 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4140
2.4632 1.1780 1.1780 0.8367
free energy = -0.113631014296E+03 energy without entropy= -0.113643463637E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1405818E-04 (-0.2455990E-05)
number of electron 54.0000000 magnetization 0.0000000
augmentation part 2.4455139 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3459
2.3725 1.2430 1.2430 0.9356 0.9356
free energy = -0.113631028354E+03 energy without entropy= -0.113643461465E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1229182E-04 (-0.3965865E-06)
number of electron 54.0000000 magnetization 0.0000000
augmentation part 2.4455667 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4073
2.5451 1.6774 1.3047 0.9066 1.0049 1.0049
free energy = -0.113631040646E+03 energy without entropy= -0.113643481133E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 8) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.2114234E-04 (-0.3856843E-06)
number of electron 54.0000000 magnetization 0.0000000
augmentation part 2.4455952 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3682
2.5041 1.6098 1.6098 1.0016 0.9193 0.9664 0.9664
free energy = -0.113631061788E+03 energy without entropy= -0.113643502288E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1351131E-04 (-0.1133457E-06)
number of electron 54.0000000 magnetization 0.0000000
augmentation part 2.4455859 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3914
2.4916 2.1275 1.0768 1.0768 1.2932 1.2932 0.8859 0.8859
free energy = -0.113631075300E+03 energy without entropy= -0.113643508813E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 10) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.2418920E-04 (-0.1912736E-06)
number of electron 54.0000000 magnetization 0.0000000
augmentation part 2.4455745 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4451
2.9238 2.3999 1.5134 1.5134 1.0028 1.0028 0.9590 0.9590 0.7318
free energy = -0.113631099489E+03 energy without entropy= -0.113643525165E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 11) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1624511E-04 (-0.1476342E-06)
number of electron 54.0000000 magnetization 0.0000000
augmentation part 2.4455891 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5337
3.9398 2.5378 1.5904 1.5904 1.0899 1.0899 0.9991 0.9991 0.8953 0.6059
free energy = -0.113631115734E+03 energy without entropy= -0.113643540164E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9758287E-05 (-0.7935969E-07)
number of electron 54.0000000 magnetization 0.0000000
augmentation part 2.4455891 magnetization -0.0000001
free energy = -0.113631125492E+03 energy without entropy= -0.113643550551E+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 -94.5918 2 -58.5726 3 -58.6751 4 -59.2112 5 -59.2808
6 -59.4751 7 -42.0147 8 -41.8569 9 -41.9872 10 -41.6145
11 -41.6385 12 -41.5547 13 -41.6118 14 -41.6211 15 -41.7358
16 -41.7542 17 -41.7770 18 -41.7511 19 -80.2112 20 -80.2126
21 -80.3252
E-fermi : -5.7087 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 -25.3739 1.00000
2 -24.7373 1.00000
3 -24.2962 1.00000
4 -18.8044 1.00000
5 -16.9886 1.00000
6 -16.6404 1.00000
7 -16.1550 1.00000
8 -14.2038 1.00000
9 -12.9269 1.00000
10 -12.0094 1.00000
11 -11.5375 1.00000
12 -11.1149 1.00000
13 -10.8918 1.00000
14 -10.5458 1.00000
15 -10.4298 1.00000
16 -10.2611 1.00000
17 -10.0361 1.00000
18 -9.7533 1.00000
19 -9.7118 1.00000
20 -8.4475 1.00000
21 -7.4692 1.00000
22 -7.1884 1.00000
23 -7.0501 1.00000
24 -6.6854 1.00000
25 -6.4390 1.00000
26 -6.2108 1.00110
27 -5.8761 0.99890
28 -1.9196 -0.00000
29 -1.5336 -0.00000
30 -1.0073 -0.00000
31 -0.3870 -0.00000
32 -0.1724 0.00000
33 -0.0702 0.00000
34 0.0811 0.00000
35 0.1192 0.00000
36 0.2156 0.00000
37 0.2771 0.00000
38 0.3085 0.00000
39 0.3948 0.00000
40 0.4409 0.00000
41 0.4582 0.00000
42 0.4702 0.00000
43 0.4973 0.00000
44 0.5100 0.00000
45 0.5241 0.00000
46 0.5512 0.00000
47 0.5995 0.00000
48 0.6264 0.00000
49 0.6695 0.00000
50 0.6712 0.00000
51 0.7053 0.00000
52 0.7338 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3739 1.00000
2 -24.7373 1.00000
3 -24.2962 1.00000
4 -18.8044 1.00000
5 -16.9886 1.00000
6 -16.6404 1.00000
7 -16.1550 1.00000
8 -14.2038 1.00000
9 -12.9269 1.00000
10 -12.0094 1.00000
11 -11.5375 1.00000
12 -11.1149 1.00000
13 -10.8918 1.00000
14 -10.5458 1.00000
15 -10.4298 1.00000
16 -10.2611 1.00000
17 -10.0361 1.00000
18 -9.7533 1.00000
19 -9.7118 1.00000
20 -8.4475 1.00000
21 -7.4692 1.00000
22 -7.1884 1.00000
23 -7.0501 1.00000
24 -6.6854 1.00000
25 -6.4390 1.00000
26 -6.2108 1.00110
27 -5.8761 0.99889
28 -1.9196 -0.00000
29 -1.5336 -0.00000
30 -1.0073 -0.00000
31 -0.3870 -0.00000
32 -0.1724 0.00000
33 -0.0702 0.00000
34 0.0811 0.00000
35 0.1192 0.00000
36 0.2156 0.00000
37 0.2771 0.00000
38 0.3085 0.00000
39 0.3948 0.00000
40 0.4409 0.00000
41 0.4582 0.00000
42 0.4702 0.00000
43 0.4973 0.00000
44 0.5100 0.00000
45 0.5241 0.00000
46 0.5512 0.00000
47 0.5995 0.00000
48 0.6264 0.00000
49 0.6695 0.00000
50 0.6712 0.00000
51 0.7053 0.00000
52 0.7338 0.00000
--------------------------------------------------------------------------------------------------------
soft 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 -0.007 0.000 -0.002 -0.014 0.000 -0.005
27.494 38.375 -0.010 0.000 -0.003 -0.019 0.000 -0.006
-0.007 -0.010 4.350 0.005 0.000 8.117 0.009 0.001
0.000 0.000 0.005 4.357 0.002 0.009 8.130 0.004
-0.002 -0.003 0.000 0.002 4.350 0.001 0.004 8.117
-0.014 -0.019 8.117 0.009 0.001 15.155 0.017 0.001
0.000 0.000 0.009 8.130 0.004 0.017 15.180 0.007
-0.005 -0.006 0.001 0.004 8.117 0.001 0.007 15.155
pseudopotential strength for first ion, spin component: 2
19.700 27.494 -0.007 0.000 -0.002 -0.014 0.000 -0.005
27.494 38.375 -0.010 0.000 -0.003 -0.019 0.000 -0.006
-0.007 -0.010 4.350 0.005 0.000 8.117 0.009 0.001
0.000 0.000 0.005 4.357 0.002 0.009 8.130 0.004
-0.002 -0.003 0.000 0.002 4.350 0.001 0.004 8.117
-0.014 -0.019 8.117 0.009 0.001 15.155 0.017 0.001
0.000 0.000 0.009 8.130 0.004 0.017 15.180 0.007
-0.005 -0.006 0.001 0.004 8.117 0.001 0.007 15.155
total augmentation occupancy for first ion, spin component: 1
9.050 -4.498 -1.205 0.492 -0.400 0.497 -0.209 0.159
-4.498 2.456 0.878 -0.331 0.289 -0.332 0.134 -0.104
-1.205 0.878 4.751 -1.405 -0.466 -1.431 0.476 0.191
0.492 -0.331 -1.405 2.230 -0.618 0.477 -0.558 0.209
-0.400 0.289 -0.466 -0.618 5.848 0.190 0.208 -1.896
0.497 -0.332 -1.431 0.477 0.190 0.458 -0.163 -0.073
-0.209 0.134 0.476 -0.558 0.208 -0.163 0.153 -0.072
0.159 -0.104 0.191 0.209 -1.896 -0.073 -0.072 0.642
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000
------------------------ 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 1576.36805 2516.97627 547.53142 130.93915 -683.52038 -469.12722
Hartree 2049.00709 3019.01530 1495.82627 83.24314 -545.86721 -382.10176
E(xc) -214.61598 -214.43811 -215.66091 0.17908 -0.26594 0.00444
Local -4182.92071 -6095.12793 -2624.74499 -206.10291 1230.33835 849.21328
n-local -88.32538 -90.87991 -100.02534 1.07837 -3.76419 -4.20552
augment 13.37555 14.23910 16.36563 -0.31645 0.44950 0.90027
Kinetic 842.62247 845.89912 876.26791 -9.44028 2.48444 5.85725
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5447548 -3.3720065 -3.4958665 -0.4198894 -0.1454291 0.5407357
in kB -0.4732771 -0.4502127 -0.4667498 -0.0560614 -0.0194169 0.0721962
external PRESSURE = -0.4634132 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
-----------------------------------------------------------------------------------------------
-.270E+02 -.132E+02 0.308E+02 0.275E+02 0.149E+02 -.303E+02 -.360E+00 -.126E+01 -.786E+00 0.370E-04 0.130E-04 -.134E-03
-.160E+01 -.340E+02 0.116E+03 0.190E+01 0.296E+02 -.114E+03 -.755E+00 0.359E+01 -.169E+01 -.104E-03 -.167E-03 0.334E-04
-.742E+02 -.205E+03 -.196E+01 0.750E+02 0.206E+03 0.198E+01 -.560E+00 0.452E+00 0.341E+00 -.167E-03 -.287E-03 0.674E-04
0.149E+03 0.145E+03 -.117E+03 -.155E+03 -.147E+03 0.119E+03 0.590E+01 0.136E+01 -.270E+01 -.540E-03 -.467E-03 0.227E-03
-.224E+03 -.520E+02 0.254E+02 0.228E+03 0.562E+02 -.270E+02 -.433E+01 -.436E+01 0.139E+01 -.395E-03 -.238E-03 0.316E-04
0.175E+03 -.164E+03 -.295E+02 -.178E+03 0.170E+03 0.296E+02 0.261E+01 -.556E+01 -.201E+00 -.200E-03 -.619E-04 0.109E-04
0.285E+02 -.167E+02 0.801E+02 -.310E+02 0.168E+02 -.845E+02 0.287E+01 -.410E+00 0.446E+01 -.133E-04 -.661E-04 0.838E-04
-.519E+01 -.731E+02 0.383E+02 0.472E+01 0.774E+02 -.415E+02 0.353E+00 -.444E+01 0.325E+01 -.634E-04 -.162E-03 0.901E-04
-.332E+02 -.479E+02 -.533E+02 0.355E+02 0.488E+02 0.578E+02 -.219E+01 -.148E+01 -.477E+01 -.981E-04 -.118E-03 -.747E-04
0.125E+02 0.770E+02 -.407E+02 -.118E+02 -.823E+02 0.432E+02 -.434E+00 0.517E+01 -.236E+01 -.403E-04 -.125E-03 0.266E-04
0.419E+02 -.146E+02 -.711E+02 -.436E+02 0.183E+02 0.750E+02 0.188E+01 -.370E+01 -.381E+01 -.730E-04 -.547E-04 0.657E-04
0.714E+02 0.362E+02 0.332E+02 -.758E+02 -.364E+02 -.375E+02 0.400E+01 0.161E+00 0.423E+01 -.859E-04 -.107E-03 -.128E-04
-.855E+02 0.229E+02 0.457E+01 0.901E+02 -.254E+02 -.455E+01 -.499E+01 0.232E+01 0.135E+00 -.153E-03 -.554E-04 0.134E-04
-.344E+02 -.293E+02 0.687E+02 0.336E+02 0.320E+02 -.740E+02 0.871E+00 -.265E+01 0.506E+01 -.105E-03 -.754E-04 0.973E-04
-.433E+02 -.503E+02 -.471E+02 0.435E+02 0.543E+02 0.509E+02 -.970E-01 -.416E+01 -.372E+01 -.119E-03 -.900E-04 -.566E-04
0.887E+02 -.139E+02 0.321E+00 -.940E+02 0.133E+02 -.447E+00 0.550E+01 0.462E+00 0.193E+00 -.426E-04 -.386E-04 0.140E-04
0.130E+02 -.540E+02 -.641E+02 -.118E+02 0.563E+02 0.685E+02 -.126E+01 -.270E+01 -.450E+01 -.486E-04 -.360E-04 0.112E-04
0.223E+02 -.642E+02 0.450E+02 -.209E+02 0.678E+02 -.492E+02 -.156E+01 -.360E+01 0.407E+01 -.258E-04 -.461E-04 0.164E-04
-.908E+02 0.243E+03 -.500E+02 0.120E+03 -.263E+03 0.489E+02 -.289E+02 0.209E+02 0.134E+01 -.206E-03 -.469E-03 0.791E-04
-.168E+03 0.195E+03 0.396E+01 0.169E+03 -.230E+03 0.241E+01 -.148E+01 0.353E+02 -.601E+01 -.813E-04 -.344E-03 -.616E-04
0.197E+03 0.477E+02 0.347E+02 -.208E+03 -.774E+02 -.347E+02 0.111E+02 0.298E+02 0.355E+00 -.274E-03 -.102E-03 0.614E-04
-----------------------------------------------------------------------------------------------
0.118E+02 -.652E+02 0.567E+01 0.000E+00 -.284E-13 -.213E-13 -.118E+02 0.652E+02 -.571E+01 -.280E-02 -.310E-02 0.590E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.35602 9.69860 10.13329 0.158480 0.386735 -0.239820
6.60463 11.41537 9.21070 -0.459969 -0.741497 -0.093914
7.12704 12.57494 9.58855 0.180062 1.340994 0.363306
4.74881 7.86781 11.43647 0.284573 -0.154357 -0.445233
9.02988 10.19852 9.78108 0.298054 -0.165795 -0.207345
4.09351 11.37841 10.36372 -0.406253 0.581117 -0.055908
6.01035 11.48680 8.27530 0.385866 -0.285535 0.076974
7.04986 13.46054 8.94011 -0.118204 -0.090412 -0.025379
7.58261 12.84396 10.55914 0.088765 -0.565626 -0.252764
4.84265 6.87546 11.89177 0.226476 -0.094637 0.073205
4.40263 8.59051 12.18808 0.199503 0.067511 0.028465
3.99674 7.82288 10.65073 -0.399527 -0.084659 -0.119296
10.02755 9.71670 9.76245 -0.376538 -0.212445 0.155952
8.87088 10.68840 8.81829 0.148659 0.044480 -0.260153
9.03851 11.00671 10.52847 0.076269 -0.181092 0.138039
2.99283 11.27306 10.32875 0.163029 -0.176020 0.069182
4.36260 11.91229 11.30129 -0.028019 -0.377792 -0.056547
4.39124 12.06604 9.56212 -0.120322 0.025219 -0.160449
6.01802 8.20531 10.83590 -0.032896 0.230681 0.250574
8.00131 9.22795 10.02684 -0.374052 0.387382 0.360982
4.69414 10.10509 10.23794 0.106045 0.065750 0.400131
-----------------------------------------------------------------------------------
total drift: -0.008436 -0.015716 -0.036037
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -113.6311254923 eV
energy without entropy= -113.6435505514 energy(sigma->0) = -113.63526718
d Force = 0.5142399E-02[-0.115E-03, 0.104E-01] d Energy = 0.5267055E-02-0.125E-03
d Force =-0.6810822E+00[-0.683E+00,-0.679E+00] d Ewald =-0.6810887E+00 0.652E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5720944E-01 (-0.9540225E+00)
number of electron 53.9999957 magnetization 0.0000000
augmentation part 2.4469328 magnetization 0.0000001
free energy = -0.113688325177E+03 energy without entropy= -0.113701168468E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1588121E-01 (-0.2120669E-01)
number of electron 53.9999957 magnetization 0.0000000
augmentation part 2.4493484 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9452
0.9452
free energy = -0.113704206387E+03 energy without entropy= -0.113717001458E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1451304E-02 (-0.6290686E-03)
number of electron 53.9999957 magnetization 0.0000000
augmentation part 2.4475526 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4855
1.0062 1.9649
free energy = -0.113702755084E+03 energy without entropy= -0.113715768043E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3721227E-03 (-0.4215165E-03)
number of electron 53.9999957 magnetization 0.0000000
augmentation part 2.4485595 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3893
2.1758 0.9961 0.9961
free energy = -0.113703127207E+03 energy without entropy= -0.113716188173E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.4482271E-04 (-0.8110676E-04)
number of electron 53.9999957 magnetization 0.0000000
augmentation part 2.4482889 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4002
2.4282 0.8232 1.1748 1.1748
free energy = -0.113703172029E+03 energy without entropy= -0.113716080215E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2904235E-04 (-0.1887039E-04)
number of electron 53.9999957 magnetization 0.0000000
augmentation part 2.4481195 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3144
2.3429 1.0013 1.0013 1.1133 1.1133
free energy = -0.113703201072E+03 energy without entropy= -0.113716087616E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1145710E-04 (-0.2640317E-05)
number of electron 53.9999957 magnetization 0.0000000
augmentation part 2.4481831 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3679
2.5379 1.4066 1.4066 0.8340 1.0110 1.0110
free energy = -0.113703212529E+03 energy without entropy= -0.113716140171E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 8) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2445613E-04 (-0.8321751E-06)
number of electron 53.9999957 magnetization 0.0000000
augmentation part 2.4481724 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3602
2.4983 1.9177 1.1144 1.1144 0.8999 0.9884 0.9884
free energy = -0.113703236985E+03 energy without entropy= -0.113716168566E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 9) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1961833E-04 (-0.2228954E-06)
number of electron 53.9999957 magnetization 0.0000000
augmentation part 2.4481829 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3699
2.5766 2.0903 1.0829 1.0829 1.1989 1.1989 0.9086 0.8202
free energy = -0.113703256603E+03 energy without entropy= -0.113716181186E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 10) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.2129077E-04 (-0.2279850E-06)
number of electron 53.9999957 magnetization 0.0000000
augmentation part 2.4481911 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3211
2.5974 2.0242 1.3241 1.3241 1.0436 1.0436 0.8512 0.8411 0.8411
free energy = -0.113703277894E+03 energy without entropy= -0.113716197489E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 11) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1694676E-04 (-0.1033541E-06)
number of electron 53.9999957 magnetization 0.0000000
augmentation part 2.4481894 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4201
2.6060 2.2552 2.2552 1.1148 1.1148 1.2183 1.0770 1.0770 0.8507 0.6320
free energy = -0.113703294841E+03 energy without entropy= -0.113716216591E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 12) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.2208997E-04 (-0.1561071E-06)
number of electron 53.9999957 magnetization 0.0000000
augmentation part 2.4481851 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4267
3.3717 2.4268 1.8076 1.0964 1.0964 1.3700 0.9957 0.9957 1.0458 0.8770
0.6107
free energy = -0.113703316931E+03 energy without entropy= -0.113716241851E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9642156E-05 (-0.6327521E-07)
number of electron 53.9999957 magnetization 0.0000000
augmentation part 2.4481851 magnetization 0.0000002
free energy = -0.113703326573E+03 energy without entropy= -0.113716251217E+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 -94.5781 2 -58.5732 3 -58.6771 4 -59.2350 5 -59.2984
6 -59.4836 7 -42.0149 8 -41.9281 9 -42.0399 10 -41.4814
11 -41.4897 12 -41.4204 13 -41.5998 14 -41.6129 15 -41.7252
16 -41.7650 17 -41.8561 18 -41.8107 19 -80.2132 20 -80.2348
21 -80.3411
E-fermi : -5.7215 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 -25.4131 1.00000
2 -24.7869 1.00000
3 -24.3431 1.00000
4 -18.7097 1.00000
5 -17.0002 1.00000
6 -16.6638 1.00000
7 -16.0905 1.00000
8 -14.2298 1.00000
9 -12.9363 1.00000
10 -12.0252 1.00000
11 -11.5543 1.00000
12 -11.0984 1.00000
13 -10.8986 1.00000
14 -10.5860 1.00000
15 -10.4278 1.00000
16 -10.2546 1.00000
17 -10.0375 1.00000
18 -9.7421 1.00000
19 -9.6990 1.00000
20 -8.4753 1.00000
21 -7.4622 1.00000
22 -7.1766 1.00000
23 -7.0332 1.00000
24 -6.6477 1.00000
25 -6.4412 1.00000
26 -6.1992 1.00188
27 -5.8882 0.99812
28 -1.8913 -0.00000
29 -1.5311 -0.00000
30 -1.0571 -0.00000
31 -0.3905 0.00000
32 -0.1742 0.00000
33 -0.0725 0.00000
34 0.0811 0.00000
35 0.1173 0.00000
36 0.2077 0.00000
37 0.2846 0.00000
38 0.3068 0.00000
39 0.3778 0.00000
40 0.4436 0.00000
41 0.4558 0.00000
42 0.4694 0.00000
43 0.4987 0.00000
44 0.5062 0.00000
45 0.5213 0.00000
46 0.5554 0.00000
47 0.6019 0.00000
48 0.6204 0.00000
49 0.6608 0.00000
50 0.6639 0.00000
51 0.7018 0.00000
52 0.7439 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 -24.7869 1.00000
3 -24.3431 1.00000
4 -18.7097 1.00000
5 -17.0002 1.00000
6 -16.6638 1.00000
7 -16.0905 1.00000
8 -14.2298 1.00000
9 -12.9363 1.00000
10 -12.0252 1.00000
11 -11.5543 1.00000
12 -11.0984 1.00000
13 -10.8986 1.00000
14 -10.5860 1.00000
15 -10.4278 1.00000
16 -10.2546 1.00000
17 -10.0375 1.00000
18 -9.7421 1.00000
19 -9.6990 1.00000
20 -8.4753 1.00000
21 -7.4622 1.00000
22 -7.1766 1.00000
23 -7.0332 1.00000
24 -6.6477 1.00000
25 -6.4412 1.00000
26 -6.1992 1.00188
27 -5.8882 0.99812
28 -1.8913 -0.00000
29 -1.5310 -0.00000
30 -1.0571 -0.00000
31 -0.3905 0.00000
32 -0.1742 0.00000
33 -0.0725 0.00000
34 0.0811 0.00000
35 0.1172 0.00000
36 0.2077 0.00000
37 0.2846 0.00000
38 0.3068 0.00000
39 0.3778 0.00000
40 0.4436 0.00000
41 0.4558 0.00000
42 0.4694 0.00000
43 0.4986 0.00000
44 0.5062 0.00000
45 0.5213 0.00000
46 0.5554 0.00000
47 0.6019 0.00000
48 0.6204 0.00000
49 0.6608 0.00000
50 0.6639 0.00000
51 0.7018 0.00000
52 0.7439 0.00000
--------------------------------------------------------------------------------------------------------
soft 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 -0.008 -0.000 -0.003 -0.014 -0.000 -0.005
27.493 38.375 -0.011 -0.000 -0.003 -0.020 -0.000 -0.007
-0.008 -0.011 4.350 0.005 0.000 8.118 0.009 0.000
-0.000 -0.000 0.005 4.358 0.002 0.009 8.131 0.004
-0.003 -0.003 0.000 0.002 4.351 0.000 0.004 8.118
-0.014 -0.020 8.118 0.009 0.000 15.156 0.017 0.001
-0.000 -0.000 0.009 8.131 0.004 0.017 15.180 0.007
-0.005 -0.007 0.000 0.004 8.118 0.001 0.007 15.157
pseudopotential strength for first ion, spin component: 2
19.700 27.493 -0.008 -0.000 -0.003 -0.014 -0.000 -0.005
27.493 38.375 -0.011 -0.000 -0.003 -0.020 -0.000 -0.007
-0.008 -0.011 4.350 0.005 0.000 8.118 0.009 0.000
-0.000 -0.000 0.005 4.358 0.002 0.009 8.131 0.004
-0.003 -0.003 0.000 0.002 4.351 0.000 0.004 8.118
-0.014 -0.020 8.118 0.009 0.000 15.156 0.017 0.001
-0.000 -0.000 0.009 8.131 0.004 0.017 15.180 0.007
-0.005 -0.007 0.000 0.004 8.118 0.001 0.007 15.157
total augmentation occupancy for first ion, spin component: 1
9.224 -4.601 -1.164 0.521 -0.373 0.482 -0.221 0.149
-4.601 2.511 0.853 -0.352 0.273 -0.324 0.142 -0.099
-1.164 0.853 4.769 -1.417 -0.519 -1.438 0.481 0.211
0.521 -0.352 -1.417 2.272 -0.626 0.482 -0.571 0.212
-0.373 0.273 -0.519 -0.626 6.001 0.211 0.211 -1.955
0.482 -0.324 -1.438 0.482 0.211 0.460 -0.165 -0.081
-0.221 0.142 0.481 -0.571 0.211 -0.165 0.156 -0.073
0.149 -0.099 0.211 0.212 -1.955 -0.081 -0.073 0.664
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
------------------------ 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 1582.81592 2505.48412 551.47512 126.37451 -692.53924 -470.19837
Hartree 2049.94332 3015.35093 1497.40945 80.69864 -550.08153 -381.83829
E(xc) -214.56465 -214.42248 -215.60094 0.18504 -0.28729 -0.00100
Local -4189.25735 -6081.85309 -2629.79786 -199.34105 1242.48677 849.69203
n-local -88.04699 -90.92256 -100.02715 0.90027 -3.82714 -4.18197
augment 13.38653 14.36950 16.42021 -0.29839 0.48385 0.89670
Kinetic 841.20930 846.74672 875.53050 -9.01022 3.42478 5.81800
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5697676 -4.3027227 -3.6465153 -0.4911995 -0.3397969 0.1870918
in kB -0.4766167 -0.5744771 -0.4868637 -0.0655824 -0.0453679 0.0249795
external PRESSURE = -0.5126525 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
-----------------------------------------------------------------------------------------------
-.257E+02 -.128E+02 0.332E+02 0.263E+02 0.147E+02 -.327E+02 -.444E+00 -.143E+01 -.737E+00 0.283E-03 -.873E-04 -.471E-03
-.339E+01 -.362E+02 0.116E+03 0.403E+01 0.324E+02 -.115E+03 -.659E+00 0.400E+01 -.169E+01 -.716E-04 -.205E-04 -.409E-03
-.727E+02 -.203E+03 -.130E+01 0.731E+02 0.203E+03 0.112E+01 -.707E+00 -.479E-01 0.236E+00 -.194E-03 -.961E-04 -.276E-03
0.151E+03 0.148E+03 -.115E+03 -.157E+03 -.149E+03 0.118E+03 0.571E+01 0.139E+01 -.252E+01 0.375E-03 0.125E-03 -.572E-03
-.226E+03 -.508E+02 0.278E+02 0.230E+03 0.550E+02 -.294E+02 -.444E+01 -.429E+01 0.150E+01 0.203E-03 -.492E-03 -.244E-03
0.176E+03 -.164E+03 -.275E+02 -.179E+03 0.170E+03 0.276E+02 0.266E+01 -.577E+01 -.159E+00 -.229E-03 0.405E-03 -.385E-03
0.281E+02 -.172E+02 0.802E+02 -.306E+02 0.174E+02 -.847E+02 0.283E+01 -.494E+00 0.452E+01 -.183E-04 -.297E-04 -.645E-04
-.507E+01 -.729E+02 0.388E+02 0.457E+01 0.775E+02 -.422E+02 0.379E+00 -.449E+01 0.337E+01 -.669E-04 -.579E-04 -.214E-04
-.334E+02 -.472E+02 -.537E+02 0.358E+02 0.482E+02 0.585E+02 -.224E+01 -.139E+01 -.491E+01 -.370E-04 -.224E-04 -.691E-04
0.122E+02 0.763E+02 -.405E+02 -.116E+02 -.811E+02 0.427E+02 -.413E+00 0.498E+01 -.232E+01 0.132E-03 0.142E-04 -.151E-03
0.421E+02 -.136E+02 -.708E+02 -.436E+02 0.170E+02 0.743E+02 0.185E+01 -.352E+01 -.372E+01 0.524E-04 0.773E-04 -.122E-03
0.709E+02 0.361E+02 0.324E+02 -.749E+02 -.364E+02 -.363E+02 0.392E+01 0.185E+00 0.398E+01 0.556E-04 0.431E-04 -.164E-03
-.850E+02 0.238E+02 0.430E+01 0.895E+02 -.264E+02 -.426E+01 -.493E+01 0.236E+01 0.920E-01 0.709E-04 -.165E-03 -.468E-04
-.346E+02 -.290E+02 0.687E+02 0.340E+02 0.316E+02 -.739E+02 0.819E+00 -.262E+01 0.504E+01 0.926E-05 -.929E-04 -.882E-04
-.438E+02 -.502E+02 -.470E+02 0.440E+02 0.542E+02 0.509E+02 -.138E+00 -.413E+01 -.375E+01 0.413E-04 -.669E-04 -.362E-04
0.887E+02 -.129E+02 0.367E-01 -.940E+02 0.122E+02 -.145E+00 0.548E+01 0.559E+00 0.152E+00 0.111E-04 0.102E-03 -.991E-04
0.131E+02 -.539E+02 -.647E+02 -.118E+02 0.564E+02 0.695E+02 -.131E+01 -.269E+01 -.465E+01 -.685E-04 0.459E-04 -.156E-03
0.225E+02 -.639E+02 0.456E+02 -.211E+02 0.677E+02 -.500E+02 -.156E+01 -.361E+01 0.417E+01 -.679E-04 0.126E-04 -.368E-04
-.913E+02 0.241E+03 -.516E+02 0.121E+03 -.261E+03 0.508E+02 -.297E+02 0.201E+02 0.990E+00 0.616E-03 0.132E-04 -.532E-03
-.167E+03 0.192E+03 0.143E+01 0.168E+03 -.227E+03 0.561E+01 -.979E+00 0.350E+02 -.674E+01 0.328E-03 -.472E-03 -.298E-03
0.196E+03 0.461E+02 0.311E+02 -.207E+03 -.753E+02 -.305E+02 0.109E+02 0.293E+02 -.273E+00 0.396E-05 0.775E-03 -.300E-03
-----------------------------------------------------------------------------------------------
0.130E+02 -.634E+02 0.739E+01 -.171E-12 0.128E-12 -.107E-13 -.130E+02 0.634E+02 -.742E+01 0.143E-02 0.113E-04 -.454E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.35321 9.70888 10.12983 0.146549 0.408775 -0.175141
6.60108 11.41614 9.20295 -0.019913 0.198924 0.135752
7.12460 12.59479 9.58803 -0.239601 0.124013 0.050456
4.76152 7.86584 11.42780 -0.257217 -0.268328 -0.135555
9.03432 10.18618 9.78060 0.350943 -0.055928 -0.168523
4.08497 11.38809 10.36340 -0.440921 0.266244 -0.070324
6.01787 11.50262 8.26463 0.323150 -0.316841 0.029037
7.04525 13.46830 8.93525 -0.115450 0.085421 -0.091356
7.57595 12.84375 10.55761 0.167044 -0.432344 -0.096581
4.85669 6.86492 11.89459 0.207040 0.226861 -0.130180
4.40341 8.58549 12.19489 0.290999 -0.144622 -0.225136
3.98736 7.81503 10.64355 -0.024321 -0.058581 0.146469
10.02789 9.69017 9.76926 -0.451770 -0.190747 0.130998
8.88359 10.67582 8.81389 0.146782 0.027242 -0.195411
9.05280 10.99120 10.53118 0.108421 -0.119434 0.090791
2.98478 11.26435 10.33531 0.206515 -0.143804 0.044747
4.35354 11.90693 11.29970 -0.003890 -0.172244 0.089177
4.37720 12.06749 9.55841 -0.099165 0.126319 -0.217509
6.02278 8.21746 10.84310 0.001319 0.208147 0.102013
7.99086 9.24247 10.03885 -0.260894 0.216105 0.311934
4.70215 10.11940 10.24815 -0.035620 0.014822 0.374343
-----------------------------------------------------------------------------------
total drift: -0.012729 -0.019373 -0.035201
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -113.7033265728 eV
energy without entropy= -113.7162512174 energy(sigma->0) = -113.70763479
d Force = 0.7240653E-01[ 0.423E-01, 0.102E+00] d Energy = 0.7220108E-01 0.205E-03
d Force = 0.1101443E+01[ 0.122E+01, 0.979E+00] d Ewald = 0.1100547E+01 0.896E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.072201 1 .order -0.072407 -0.102485 -0.042328
(g-gl).g = 0.284E+00 g.g = 0.299E+00 gl.gl = 0.433E+00
g(Force) = 0.299E+00 g(Stress)= 0.000E+00 ortho =-0.110E-02
gamma = 0.65614
trial = 0.34349
opt step = 0.59407 (harmonic = 0.58519) maximal distance =0.03432783
next E = -113.718686 (d E = -0.08756)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7493337E-02 (-0.5071705E+00)
number of electron 53.9999933 magnetization -0.0000000
augmentation part 2.4490049 magnetization 0.0000001
free energy = -0.113710810268E+03 energy without entropy= -0.113724271317E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.8317632E-02 (-0.1119886E-01)
number of electron 53.9999933 magnetization -0.0000000
augmentation part 2.4504836 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9485
0.9485
free energy = -0.113719127899E+03 energy without entropy= -0.113732562255E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.7030346E-03 (-0.3229620E-03)
number of electron 53.9999933 magnetization -0.0000001
augmentation part 2.4493987 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5064
1.0003 2.0126
free energy = -0.113718424865E+03 energy without entropy= -0.113732079229E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2383231E-03 (-0.2270758E-03)
number of electron 53.9999933 magnetization -0.0000001
augmentation part 2.4501409 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3890
2.1768 0.9951 0.9951
free energy = -0.113718663188E+03 energy without entropy= -0.113732393241E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2055081E-04 (-0.4469776E-04)
number of electron 53.9999933 magnetization -0.0000001
augmentation part 2.4499152 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4069
2.4343 0.8190 1.1870 1.1870
free energy = -0.113718683739E+03 energy without entropy= -0.113732269762E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1775188E-04 (-0.1134992E-04)
number of electron 53.9999933 magnetization -0.0000001
augmentation part 2.4498105 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2967
2.3545 0.9670 0.9670 1.0975 1.0975
free energy = -0.113718701491E+03 energy without entropy= -0.113732253242E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 7) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.6471872E-05 (-0.1203150E-05)
number of electron 53.9999933 magnetization -0.0000001
augmentation part 2.4498105 magnetization -0.0000000
free energy = -0.113718707962E+03 energy without entropy= -0.113732302936E+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 -94.5686 2 -58.5773 3 -58.6814 4 -59.2545 5 -59.3121
6 -59.4919 7 -42.0158 8 -41.9832 9 -42.0808 10 -41.3893
11 -41.3833 12 -41.3265 13 -41.5899 14 -41.6081 15 -41.7180
16 -41.7722 17 -41.9166 18 -41.8565 19 -80.2131 20 -80.2508
21 -80.3554
E-fermi : -5.7317 XC(G=0): -0.2663 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4423 1.00000
2 -24.8208 1.00000
3 -24.3758 1.00000
4 -18.6448 1.00000
5 -17.0172 1.00000
6 -16.6798 1.00000
7 -16.0395 1.00000
8 -14.2496 1.00000
9 -12.9420 1.00000
10 -12.0367 1.00000
11 -11.5673 1.00000
12 -11.0929 1.00000
13 -10.9078 1.00000
14 -10.6168 1.00000
15 -10.4352 1.00000
16 -10.2382 1.00000
17 -10.0427 1.00000
18 -9.7328 1.00000
19 -9.6797 1.00000
20 -8.4988 1.00000
21 -7.4592 1.00000
22 -7.1706 1.00000
23 -7.0194 1.00000
24 -6.6286 1.00000
25 -6.4361 1.00000
26 -6.1864 1.00300
27 -5.8974 0.99700
28 -1.8773 -0.00000
29 -1.5255 -0.00000
30 -1.0940 -0.00000
31 -0.3931 0.00000
32 -0.1736 0.00000
33 -0.0733 0.00000
34 0.0817 0.00000
35 0.1156 0.00000
36 0.1983 0.00000
37 0.2816 0.00000
38 0.3022 0.00000
39 0.3719 0.00000
40 0.4436 0.00000
41 0.4520 0.00000
42 0.4671 0.00000
43 0.4935 0.00000
44 0.5003 0.00000
45 0.5199 0.00000
46 0.5489 0.00000
47 0.5981 0.00000
48 0.6230 0.00000
49 0.6496 0.00000
50 0.6497 0.00000
51 0.6952 0.00000
52 0.7413 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 -24.8208 1.00000
3 -24.3758 1.00000
4 -18.6448 1.00000
5 -17.0172 1.00000
6 -16.6798 1.00000
7 -16.0395 1.00000
8 -14.2496 1.00000
9 -12.9420 1.00000
10 -12.0367 1.00000
11 -11.5673 1.00000
12 -11.0929 1.00000
13 -10.9078 1.00000
14 -10.6168 1.00000
15 -10.4352 1.00000
16 -10.2382 1.00000
17 -10.0427 1.00000
18 -9.7328 1.00000
19 -9.6797 1.00000
20 -8.4988 1.00000
21 -7.4592 1.00000
22 -7.1706 1.00000
23 -7.0194 1.00000
24 -6.6286 1.00000
25 -6.4361 1.00000
26 -6.1864 1.00300
27 -5.8974 0.99700
28 -1.8773 -0.00000
29 -1.5255 -0.00000
30 -1.0940 -0.00000
31 -0.3931 0.00000
32 -0.1736 0.00000
33 -0.0733 0.00000
34 0.0817 0.00000
35 0.1156 0.00000
36 0.1984 0.00000
37 0.2816 0.00000
38 0.3023 0.00000
39 0.3719 0.00000
40 0.4437 0.00000
41 0.4520 0.00000
42 0.4671 0.00000
43 0.4936 0.00000
44 0.5003 0.00000
45 0.5199 0.00000
46 0.5489 0.00000
47 0.5981 0.00000
48 0.6230 0.00000
49 0.6497 0.00000
50 0.6498 0.00000
51 0.6952 0.00000
52 0.7414 0.00000
--------------------------------------------------------------------------------------------------------
soft 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 -0.008 -0.000 -0.003 -0.015 -0.000 -0.005
27.493 38.374 -0.011 -0.000 -0.004 -0.021 -0.000 -0.007
-0.008 -0.011 4.351 0.005 0.000 8.118 0.009 0.000
-0.000 -0.000 0.005 4.358 0.002 0.009 8.131 0.004
-0.003 -0.004 0.000 0.002 4.351 0.000 0.004 8.119
-0.015 -0.021 8.118 0.009 0.000 15.157 0.017 0.001
-0.000 -0.000 0.009 8.131 0.004 0.017 15.181 0.007
-0.005 -0.007 0.000 0.004 8.119 0.001 0.007 15.158
pseudopotential strength for first ion, spin component: 2
19.700 27.493 -0.008 -0.000 -0.003 -0.015 -0.000 -0.005
27.493 38.374 -0.011 -0.000 -0.004 -0.021 -0.000 -0.007
-0.008 -0.011 4.351 0.005 0.000 8.118 0.009 0.000
-0.000 -0.000 0.005 4.358 0.002 0.009 8.131 0.004
-0.003 -0.004 0.000 0.002 4.351 0.000 0.004 8.119
-0.015 -0.021 8.118 0.009 0.000 15.157 0.017 0.001
-0.000 -0.000 0.009 8.131 0.004 0.017 15.181 0.007
-0.005 -0.007 0.000 0.004 8.119 0.001 0.007 15.158
total augmentation occupancy for first ion, spin component: 1
9.352 -4.677 -1.133 0.543 -0.353 0.471 -0.230 0.141
-4.677 2.552 0.834 -0.367 0.260 -0.319 0.148 -0.094
-1.133 0.834 4.783 -1.426 -0.558 -1.444 0.484 0.226
0.543 -0.367 -1.426 2.304 -0.631 0.485 -0.581 0.214
-0.353 0.260 -0.558 -0.631 6.114 0.226 0.214 -1.999
0.471 -0.319 -1.444 0.485 0.226 0.462 -0.166 -0.087
-0.230 0.148 0.484 -0.581 0.214 -0.166 0.159 -0.074
0.141 -0.094 0.226 0.214 -1.999 -0.087 -0.074 0.681
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
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-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
------------------------ 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 1587.32495 2497.02842 554.46174 122.94068 -698.99202 -470.90820
Hartree 2050.48016 3012.57305 1498.60769 78.79130 -553.05783 -381.62848
E(xc) -214.52411 -214.40774 -215.55347 0.18944 -0.30294 -0.00497
Local -4193.54575 -6071.94329 -2633.63859 -194.24849 1251.11585 849.96693
n-local -87.82542 -90.93312 -100.00631 0.76907 -3.87801 -4.16377
augment 13.39096 14.45917 16.45754 -0.28467 0.50917 0.89375
Kinetic 840.18866 847.33750 875.00987 -8.68915 4.12851 5.78971
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5664031 -4.9418684 -3.7173936 -0.5318043 -0.4772877 -0.0550252
in kB -0.4761675 -0.6598125 -0.4963270 -0.0710037 -0.0637250 -0.0073467
external PRESSURE = -0.5441023 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
-----------------------------------------------------------------------------------------------
-.247E+02 -.125E+02 0.350E+02 0.254E+02 0.145E+02 -.345E+02 -.502E+00 -.155E+01 -.702E+00 0.575E-03 -.920E-03 -.333E-02
-.463E+01 -.377E+02 0.117E+03 0.549E+01 0.342E+02 -.115E+03 -.596E+00 0.429E+01 -.170E+01 -.283E-02 -.297E-02 -.414E-02
-.716E+02 -.201E+03 -.842E+00 0.719E+02 0.200E+03 0.521E+00 -.811E+00 -.401E+00 0.161E+00 -.210E-02 0.409E-02 -.117E-02
0.152E+03 0.150E+03 -.114E+03 -.159E+03 -.151E+03 0.116E+03 0.558E+01 0.141E+01 -.239E+01 0.443E-02 0.145E-02 -.544E-02
-.227E+03 -.497E+02 0.295E+02 0.232E+03 0.540E+02 -.312E+02 -.452E+01 -.423E+01 0.157E+01 0.350E-02 -.683E-02 -.229E-03
0.177E+03 -.163E+03 -.261E+02 -.181E+03 0.169E+03 0.262E+02 0.270E+01 -.593E+01 -.125E+00 -.215E-02 0.634E-03 -.136E-02
0.278E+02 -.176E+02 0.803E+02 -.304E+02 0.178E+02 -.848E+02 0.281E+01 -.556E+00 0.456E+01 -.395E-03 -.451E-03 -.453E-03
-.497E+01 -.728E+02 0.391E+02 0.446E+01 0.776E+02 -.427E+02 0.398E+00 -.453E+01 0.346E+01 -.496E-03 -.938E-04 -.542E-04
-.335E+02 -.467E+02 -.540E+02 0.359E+02 0.477E+02 0.591E+02 -.227E+01 -.132E+01 -.501E+01 -.355E-03 0.256E-03 -.150E-03
0.121E+02 0.758E+02 -.403E+02 -.115E+02 -.802E+02 0.423E+02 -.399E+00 0.484E+01 -.229E+01 0.902E-03 -.206E-03 -.822E-03
0.421E+02 -.129E+02 -.705E+02 -.436E+02 0.160E+02 0.737E+02 0.183E+01 -.339E+01 -.365E+01 0.278E-03 0.921E-03 -.686E-03
0.706E+02 0.361E+02 0.319E+02 -.742E+02 -.363E+02 -.354E+02 0.386E+01 0.200E+00 0.381E+01 0.193E-03 0.661E-03 -.174E-02
-.847E+02 0.245E+02 0.409E+01 0.891E+02 -.271E+02 -.405E+01 -.489E+01 0.239E+01 0.608E-01 0.923E-04 -.976E-03 -.204E-03
-.348E+02 -.287E+02 0.686E+02 0.342E+02 0.314E+02 -.738E+02 0.780E+00 -.261E+01 0.502E+01 0.329E-03 -.127E-02 -.693E-03
-.442E+02 -.502E+02 -.470E+02 0.445E+02 0.542E+02 0.508E+02 -.168E+00 -.411E+01 -.377E+01 0.447E-03 -.932E-03 0.335E-03
0.887E+02 -.122E+02 -.170E+00 -.939E+02 0.114E+02 0.735E-01 0.546E+01 0.629E+00 0.122E+00 -.125E-03 0.566E-03 -.583E-03
0.132E+02 -.538E+02 -.652E+02 -.118E+02 0.565E+02 0.702E+02 -.134E+01 -.267E+01 -.476E+01 -.488E-03 0.237E-03 -.540E-03
0.227E+02 -.637E+02 0.460E+02 -.212E+02 0.675E+02 -.505E+02 -.156E+01 -.362E+01 0.423E+01 -.602E-03 0.107E-03 -.432E-03
-.916E+02 0.239E+03 -.529E+02 0.122E+03 -.259E+03 0.522E+02 -.303E+02 0.196E+02 0.729E+00 0.580E-02 0.369E-02 -.363E-02
-.167E+03 0.190E+03 -.424E+00 0.168E+03 -.225E+03 0.796E+01 -.630E+00 0.347E+02 -.727E+01 -.133E-02 0.455E-04 0.288E-02
0.196E+03 0.448E+02 0.284E+02 -.207E+03 -.737E+02 -.274E+02 0.108E+02 0.289E+02 -.734E+00 0.481E-02 0.614E-02 0.113E-02
-----------------------------------------------------------------------------------------------
0.138E+02 -.620E+02 0.865E+01 -.568E-13 -.426E-13 -.355E-14 -.138E+02 0.620E+02 -.867E+01 0.105E-01 0.414E-02 -.213E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.35115 9.71639 10.12730 0.142463 0.414477 -0.125721
6.59849 11.41670 9.19730 0.267206 0.833452 0.277172
7.12282 12.60927 9.58766 -0.519673 -0.706299 -0.160175
4.77080 7.86441 11.42147 -0.645025 -0.346904 0.097005
9.03755 10.17717 9.78025 0.391290 0.018801 -0.139772
4.07873 11.39516 10.36318 -0.471503 0.031527 -0.079839
6.02335 11.51416 8.25684 0.279852 -0.340713 -0.002336
7.04189 13.47397 8.93170 -0.113745 0.216229 -0.144747
7.57109 12.84359 10.55650 0.223924 -0.337822 0.019631
4.86692 6.85723 11.89665 0.193450 0.444995 -0.272676
4.40398 8.58183 12.19986 0.355313 -0.288407 -0.402107
3.98052 7.80930 10.63832 0.239721 -0.038865 0.322485
10.02815 9.67083 9.77422 -0.509987 -0.173988 0.111922
8.89286 10.66664 8.81068 0.144300 0.011339 -0.146861
9.06323 10.97989 10.53315 0.132524 -0.077652 0.054959
2.97890 11.25799 10.34009 0.243111 -0.119690 0.026530
4.34693 11.90302 11.29855 0.014487 -0.020879 0.202189
4.36697 12.06855 9.55571 -0.084328 0.198604 -0.260166
6.02625 8.22632 10.84835 0.027388 0.193721 -0.008100
7.98323 9.25307 10.04761 -0.167545 0.103071 0.274329
4.70799 10.12985 10.25559 -0.143220 -0.014997 0.356277
-----------------------------------------------------------------------------------
total drift: -0.009535 -0.011442 -0.037691
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -113.7187079624 eV
energy without entropy= -113.7323029356 energy(sigma->0) = -113.72323962
d Force = 0.1554934E-01[ 0.220E-03, 0.309E-01] d Energy = 0.1538139E-01 0.168E-03
d Force = 0.9604541E+00[ 0.103E+01, 0.893E+00] d Ewald = 0.9601237E+00 0.330E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4755733E-01 (-0.1301874E+01)
number of electron 53.9999930 magnetization -0.0000001
augmentation part 2.4531158 magnetization 0.0000000
free energy = -0.113766258816E+03 energy without entropy= -0.113782238319E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 2) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2081497E-01 (-0.2791911E-01)
number of electron 53.9999929 magnetization -0.0000001
augmentation part 2.4509366 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8875
0.8875
free energy = -0.113787073782E+03 energy without entropy= -0.113803907583E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.1299744E-02 (-0.7427914E-03)
number of electron 53.9999929 magnetization -0.0000001
augmentation part 2.4508136 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5910
0.9957 2.1864
free energy = -0.113785774038E+03 energy without entropy= -0.113803209810E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1777075E-03 (-0.5976887E-03)
number of electron 53.9999929 magnetization -0.0000001
augmentation part 2.4520001 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3749
2.2350 0.9448 0.9448
free energy = -0.113785951746E+03 energy without entropy= -0.113804679692E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1474042E-04 (-0.1502911E-03)
number of electron 53.9999930 magnetization -0.0000001
augmentation part 2.4511036 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3559
2.3561 1.1523 1.1523 0.7630
free energy = -0.113785966486E+03 energy without entropy= -0.113805222847E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2068657E-04 (-0.3369175E-04)
number of electron 53.9999930 magnetization -0.0000001
augmentation part 2.4508445 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2820
2.3464 0.9782 0.9782 1.0535 1.0535
free energy = -0.113785945799E+03 energy without entropy= -0.113805629069E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.7380098E-05 (-0.6424502E-05)
number of electron 53.9999930 magnetization -0.0000001
augmentation part 2.4508445 magnetization -0.0000000
free energy = -0.113785938419E+03 energy without entropy= -0.113805989039E+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 -94.5174 2 -58.5725 3 -58.6961 4 -59.1861 5 -59.3368
6 -59.5032 7 -42.0150 8 -41.9561 9 -42.0515 10 -41.3725
11 -41.2916 12 -41.3076 13 -41.7150 14 -41.6364 15 -41.7114
16 -41.9056 17 -41.9386 18 -41.8824 19 -80.0488 20 -80.2511
21 -80.3596
E-fermi : -5.7676 XC(G=0): -0.2801 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3747 1.00000
2 -24.8087 1.00000
3 -24.2416 1.00000
4 -18.7336 1.00000
5 -17.0384 1.00000
6 -16.7072 1.00000
7 -16.0070 1.00000
8 -14.2096 1.00000
9 -12.8939 1.00000
10 -12.0003 1.00000
11 -11.5595 1.00000
12 -11.1039 1.00000
13 -10.9229 1.00000
14 -10.6460 1.00000
15 -10.4527 1.00000
16 -10.1673 1.00000
17 -10.0525 1.00000
18 -9.7363 1.00000
19 -9.6744 1.00000
20 -8.4755 1.00000
21 -7.4471 1.00000
22 -7.1810 1.00000
23 -6.9641 1.00000
24 -6.6093 1.00000
25 -6.5006 1.00000
26 -6.1147 1.01703
27 -5.9223 0.98297
28 -1.8020 -0.00000
29 -1.4892 -0.00000
30 -1.0629 -0.00000
31 -0.4049 0.00000
32 -0.1986 0.00000
33 -0.0883 0.00000
34 0.0712 0.00000
35 0.1060 0.00000
36 0.1793 0.00000
37 0.2695 0.00000
38 0.2888 0.00000
39 0.3492 0.00000
40 0.4218 0.00000
41 0.4330 0.00000
42 0.4560 0.00000
43 0.4827 0.00000
44 0.4844 0.00000
45 0.5061 0.00000
46 0.5398 0.00000
47 0.5915 0.00000
48 0.6068 0.00000
49 0.6258 0.00000
50 0.6410 0.00000
51 0.6904 0.00000
52 0.7408 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3747 1.00000
2 -24.8087 1.00000
3 -24.2416 1.00000
4 -18.7336 1.00000
5 -17.0384 1.00000
6 -16.7072 1.00000
7 -16.0070 1.00000
8 -14.2096 1.00000
9 -12.8939 1.00000
10 -12.0003 1.00000
11 -11.5595 1.00000
12 -11.1039 1.00000
13 -10.9229 1.00000
14 -10.6460 1.00000
15 -10.4527 1.00000
16 -10.1673 1.00000
17 -10.0525 1.00000
18 -9.7363 1.00000
19 -9.6744 1.00000
20 -8.4755 1.00000
21 -7.4471 1.00000
22 -7.1810 1.00000
23 -6.9641 1.00000
24 -6.6093 1.00000
25 -6.5006 1.00000
26 -6.1147 1.01703
27 -5.9223 0.98297
28 -1.8020 -0.00000
29 -1.4892 -0.00000
30 -1.0629 -0.00000
31 -0.4049 0.00000
32 -0.1986 0.00000
33 -0.0883 0.00000
34 0.0713 0.00000
35 0.1061 0.00000
36 0.1793 0.00000
37 0.2695 0.00000
38 0.2888 0.00000
39 0.3492 0.00000
40 0.4218 0.00000
41 0.4330 0.00000
42 0.4560 0.00000
43 0.4827 0.00000
44 0.4845 0.00000
45 0.5061 0.00000
46 0.5399 0.00000
47 0.5915 0.00000
48 0.6068 0.00000
49 0.6258 0.00000
50 0.6410 0.00000
51 0.6904 0.00000
52 0.7409 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.695 27.486 -0.007 -0.001 -0.003 -0.013 -0.002 -0.005
27.486 38.365 -0.010 -0.002 -0.004 -0.019 -0.003 -0.007
-0.007 -0.010 4.350 0.005 -0.000 8.117 0.009 -0.000
-0.001 -0.002 0.005 4.357 0.002 0.009 8.130 0.004
-0.003 -0.004 -0.000 0.002 4.351 -0.000 0.004 8.119
-0.013 -0.019 8.117 0.009 -0.000 15.155 0.017 -0.000
-0.002 -0.003 0.009 8.130 0.004 0.017 15.178 0.007
-0.005 -0.007 -0.000 0.004 8.119 -0.000 0.007 15.158
pseudopotential strength for first ion, spin component: 2
19.695 27.486 -0.007 -0.001 -0.003 -0.013 -0.002 -0.005
27.486 38.365 -0.010 -0.002 -0.004 -0.019 -0.003 -0.007
-0.007 -0.010 4.350 0.005 -0.000 8.117 0.009 -0.000
-0.001 -0.002 0.005 4.357 0.002 0.009 8.130 0.004
-0.003 -0.004 -0.000 0.002 4.351 -0.000 0.004 8.119
-0.013 -0.019 8.117 0.009 -0.000 15.155 0.017 -0.000
-0.002 -0.003 0.009 8.130 0.004 0.017 15.178 0.007
-0.005 -0.007 -0.000 0.004 8.119 -0.000 0.007 15.158
total augmentation occupancy for first ion, spin component: 1
9.474 -4.750 -1.081 0.571 -0.238 0.453 -0.243 0.097
-4.750 2.591 0.799 -0.387 0.191 -0.308 0.155 -0.068
-1.081 0.799 4.755 -1.408 -0.619 -1.433 0.478 0.249
0.571 -0.387 -1.408 2.326 -0.633 0.479 -0.587 0.216
-0.238 0.191 -0.619 -0.633 6.269 0.249 0.215 -2.059
0.453 -0.308 -1.433 0.479 0.249 0.458 -0.164 -0.096
-0.243 0.155 0.478 -0.587 0.215 -0.164 0.161 -0.075
0.097 -0.068 0.249 0.216 -2.059 -0.096 -0.075 0.704
total augmentation occupancy for first ion, spin component: 2
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0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
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0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
------------------------ 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 1594.98997 2487.15783 555.38686 118.69217 -705.78521 -468.66945
Hartree 2053.37511 3008.62563 1499.31207 76.56293 -557.87750 -381.32811
E(xc) -214.60157 -214.49283 -215.59656 0.19664 -0.32220 0.00485
Local -4202.89131 -6058.90783 -2635.54466 -188.00340 1261.98216 847.86374
n-local -87.53733 -91.14605 -100.13718 0.63199 -4.06998 -4.15913
augment 13.30863 14.51175 16.47825 -0.26668 0.59029 0.88654
Kinetic 839.59913 848.91191 875.03897 -8.24935 5.77037 5.44213
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8132300 -4.3954505 -4.1181008 -0.4357084 0.2879354 0.0405626
in kB -0.3756078 -0.5868576 -0.5498273 -0.0581735 0.0384436 0.0054157
external PRESSURE = -0.5040976 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
-----------------------------------------------------------------------------------------------
-.220E+02 -.129E+02 0.385E+02 0.229E+02 0.147E+02 -.377E+02 -.923E+00 -.162E+01 -.651E+00 0.792E-02 0.403E-01 -.244E-01
-.408E+01 -.359E+02 0.118E+03 0.479E+01 0.320E+02 -.116E+03 -.778E+00 0.402E+01 -.184E+01 -.694E-03 0.159E-01 -.703E-02
-.715E+02 -.204E+03 -.145E+01 0.720E+02 0.204E+03 0.132E+01 -.591E+00 -.284E+00 0.192E+00 -.107E-01 -.287E-02 -.132E-01
0.152E+03 0.152E+03 -.109E+03 -.158E+03 -.154E+03 0.112E+03 0.552E+01 0.160E+01 -.219E+01 -.823E-02 0.876E-03 -.716E-02
-.227E+03 -.471E+02 0.327E+02 0.232E+03 0.513E+02 -.344E+02 -.485E+01 -.398E+01 0.172E+01 0.142E-01 -.179E-02 -.116E-01
0.178E+03 -.162E+03 -.228E+02 -.181E+03 0.168E+03 0.228E+02 0.303E+01 -.597E+01 -.186E-01 -.502E-02 0.129E-01 -.125E-01
0.273E+02 -.171E+02 0.806E+02 -.298E+02 0.173E+02 -.852E+02 0.274E+01 -.519E+00 0.458E+01 0.178E-02 0.288E-02 0.117E-02
-.518E+01 -.726E+02 0.390E+02 0.474E+01 0.771E+02 -.424E+02 0.363E+00 -.445E+01 0.341E+01 -.147E-02 -.268E-02 -.494E-03
-.339E+02 -.462E+02 -.539E+02 0.364E+02 0.472E+02 0.588E+02 -.230E+01 -.122E+01 -.496E+01 -.183E-02 0.212E-03 -.371E-02
0.111E+02 0.759E+02 -.403E+02 -.105E+02 -.804E+02 0.424E+02 -.499E+00 0.484E+01 -.235E+01 -.443E-03 -.392E-02 0.870E-03
0.419E+02 -.125E+02 -.706E+02 -.434E+02 0.155E+02 0.738E+02 0.176E+01 -.339E+01 -.367E+01 -.351E-02 0.520E-02 0.332E-03
0.704E+02 0.359E+02 0.319E+02 -.740E+02 -.362E+02 -.354E+02 0.389E+01 0.197E+00 0.378E+01 -.515E-02 0.271E-02 -.478E-02
-.847E+02 0.262E+02 0.367E+01 0.894E+02 -.291E+02 -.360E+01 -.498E+01 0.258E+01 -.115E-01 0.151E-02 0.260E-03 -.170E-02
-.349E+02 -.283E+02 0.686E+02 0.343E+02 0.308E+02 -.736E+02 0.756E+00 -.258E+01 0.499E+01 0.223E-03 0.156E-02 -.302E-02
-.446E+02 -.499E+02 -.470E+02 0.449E+02 0.539E+02 0.508E+02 -.170E+00 -.405E+01 -.381E+01 0.136E-02 0.168E-02 -.190E-02
0.893E+02 -.110E+02 -.465E+00 -.950E+02 0.101E+02 0.378E+00 0.562E+01 0.777E+00 0.712E-01 0.101E-02 0.355E-02 -.233E-02
0.130E+02 -.535E+02 -.656E+02 -.117E+02 0.562E+02 0.706E+02 -.142E+01 -.257E+01 -.483E+01 -.878E-03 0.279E-02 -.416E-02
0.228E+02 -.631E+02 0.465E+02 -.213E+02 0.668E+02 -.509E+02 -.157E+01 -.355E+01 0.424E+01 0.104E-02 0.157E-02 -.188E-02
-.900E+02 0.237E+03 -.554E+02 0.120E+03 -.256E+03 0.552E+02 -.306E+02 0.187E+02 0.342E-02 0.224E-01 0.308E-01 -.518E-02
-.168E+03 0.185E+03 -.372E+01 0.168E+03 -.219E+03 0.121E+02 -.386E+00 0.340E+02 -.832E+01 0.196E-01 0.293E-01 -.161E-03
0.194E+03 0.424E+02 0.235E+02 -.205E+03 -.709E+02 -.213E+02 0.104E+02 0.286E+02 -.193E+01 0.208E-03 0.623E-01 -.806E-02
-----------------------------------------------------------------------------------------------
0.149E+02 -.613E+02 0.117E+02 0.284E-13 -.142E-13 -.284E-13 -.149E+02 0.611E+02 -.116E+02 0.333E-01 0.204E+00 -.111E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.35109 9.73438 10.12151 -0.046612 0.175277 0.160172
6.60007 11.43328 9.19493 -0.069185 0.214702 -0.067563
7.11055 12.61540 9.58411 -0.126182 -0.008066 0.054706
4.77106 7.85589 11.41478 -0.414976 -0.041279 0.209475
9.04935 10.16537 9.77712 -0.084670 0.213391 0.035415
4.06137 11.40529 10.36136 0.069060 -0.114711 -0.014126
6.03606 11.52326 8.24629 0.252996 -0.345164 0.017316
7.03520 13.48572 8.92416 -0.078880 0.067025 0.011671
7.56878 12.83696 10.55537 0.144459 -0.276261 -0.082081
4.88441 6.85531 11.89425 0.157369 0.360459 -0.299201
4.41150 8.57141 12.19894 0.270787 -0.325197 -0.408573
3.97584 7.80084 10.63737 0.286821 -0.056452 0.275272
10.01880 9.64142 9.78304 -0.257703 -0.304439 0.062601
8.90811 10.65447 8.80356 0.158252 -0.038451 -0.058687
9.07981 10.96316 10.53686 0.203268 -0.039531 -0.044218
2.97558 11.24714 10.34705 -0.074875 -0.122742 -0.015859
4.33829 11.89735 11.30082 -0.053203 0.139745 0.177558
4.35155 12.07375 9.54713 -0.136527 0.162811 -0.170559
6.03146 8.24196 10.85528 -0.133562 0.155289 -0.139780
7.96977 9.26933 10.06464 0.200864 0.120891 0.081692
4.71315 10.14365 10.27241 -0.267501 0.062703 0.214770
-----------------------------------------------------------------------------------
total drift: -0.011647 -0.000581 -0.045429
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -113.7859384193 eV
energy without entropy= -113.8059890390 energy(sigma->0) = -113.79262196
d Force = 0.6729028E-01[ 0.397E-01, 0.948E-01] d Energy = 0.6723046E-01 0.598E-04
d Force = 0.1279934E+01[ 0.157E+01, 0.989E+00] d Ewald = 0.1280455E+01-0.521E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.067230 1 .order -0.067290 -0.094848 -0.039733
(g-gl).g = 0.257E+00 g.g = 0.240E+00 gl.gl = 0.299E+00
g(Force) = 0.240E+00 g(Stress)= 0.000E+00 ortho = 0.879E-03
gamma = 0.85901
trial = 0.39361
opt step = 0.67737 (harmonic = 0.67737) maximal distance =0.03096565
next E = -113.800320 (d E = -0.08161)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3183463E-02 (-0.6782433E+00)
number of electron 53.9999955 magnetization -0.0000000
augmentation part 2.4534128 magnetization -0.0000000
free energy = -0.113789129262E+03 energy without entropy= -0.113813555308E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9977788E-02 (-0.1526923E-01)
number of electron 53.9999955 magnetization -0.0000000
augmentation part 2.4505666 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8852
0.8852
free energy = -0.113799107051E+03 energy without entropy= -0.113824909281E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 3) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) : 0.8971370E-03 (-0.4423515E-03)
number of electron 53.9999955 magnetization -0.0000000
augmentation part 2.4506786 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4531
1.0399 1.8663
free energy = -0.113798209914E+03 energy without entropy= -0.113823968996E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6294729E-04 (-0.3243716E-03)
number of electron 53.9999955 magnetization -0.0000000
augmentation part 2.4520870 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3203
2.2585 0.9277 0.7746
free energy = -0.113798272861E+03 energy without entropy= -0.113824056684E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1362879E-04 (-0.1024646E-03)
number of electron 53.9999955 magnetization -0.0000000
augmentation part 2.4510655 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2379
2.2647 1.0185 1.0185 0.6496
free energy = -0.113798286490E+03 energy without entropy= -0.113823891300E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5548498E-04 (-0.1721868E-04)
number of electron 53.9999955 magnetization -0.0000000
augmentation part 2.4509345 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2735
2.4026 1.1911 1.1911 0.7913 0.7913
free energy = -0.113798341975E+03 energy without entropy= -0.113823948101E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6809975E-04 (-0.2872120E-05)
number of electron 53.9999955 magnetization -0.0000001
augmentation part 2.4509657 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3178
2.4730 1.5461 1.2817 1.0004 0.8027 0.8027
free energy = -0.113798410074E+03 energy without entropy= -0.113824024019E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 8) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.9935065E-04 (-0.1276215E-05)
number of electron 53.9999955 magnetization -0.0000001
augmentation part 2.4509933 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3250
2.6545 2.0100 1.0276 0.9999 0.9999 0.7914 0.7914
free energy = -0.113798509425E+03 energy without entropy= -0.113824109360E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7163062E-04 (-0.6860110E-06)
number of electron 53.9999955 magnetization -0.0000001
augmentation part 2.4510098 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3788
2.8334 2.1380 1.1883 1.1883 1.0753 1.0753 0.7660 0.7660
free energy = -0.113798581056E+03 energy without entropy= -0.113824182010E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 10) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.1222771E-03 (-0.1025083E-05)
number of electron 53.9999955 magnetization -0.0000001
augmentation part 2.4509665 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4853
3.4534 2.5182 1.6206 1.3158 1.0339 1.0339 0.8716 0.7602 0.7602
free energy = -0.113798703333E+03 energy without entropy= -0.113824291737E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7935504E-04 (-0.7540882E-06)
number of electron 53.9999955 magnetization -0.0000001
augmentation part 2.4509737 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5127
3.9038 2.5057 1.5440 1.5440 1.1645 1.1645 0.7705 0.7705 0.8800 0.8800
free energy = -0.113798782688E+03 energy without entropy= -0.113824368948E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 12) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3945187E-04 (-0.3046481E-06)
number of electron 53.9999955 magnetization -0.0000001
augmentation part 2.4509774 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5926
4.9896 2.5513 1.7094 1.5208 1.0862 1.0862 1.0756 1.0756 0.7612 0.7612
0.9019
free energy = -0.113798822140E+03 energy without entropy= -0.113824406830E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 13) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.3137603E-04 (-0.1664011E-06)
number of electron 53.9999955 magnetization -0.0000001
augmentation part 2.4509762 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6472
5.6934 2.6249 2.0429 1.1595 1.1595 1.3226 1.3226 0.7628 0.7628 1.0342
1.0342 0.8473
free energy = -0.113798853516E+03 energy without entropy= -0.113824437371E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2391314E-04 (-0.1186554E-06)
number of electron 53.9999955 magnetization -0.0000001
augmentation part 2.4509720 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6620
6.3053 2.7072 2.2457 1.4651 1.4651 1.1328 1.1328 1.0365 1.0365 0.7608
0.7608 0.8088 0.7491
free energy = -0.113798877429E+03 energy without entropy= -0.113824460198E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 15) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1504250E-04 (-0.6248556E-07)
number of electron 53.9999955 magnetization -0.0000001
augmentation part 2.4509714 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7726
7.3327 3.0428 2.4752 1.7266 1.7266 1.1330 1.1330 1.0983 1.0983 0.9496
0.9496 0.7635 0.7635 0.6232
free energy = -0.113798892471E+03 energy without entropy= -0.113824475436E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 16) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.1108108E-04 (-0.4607521E-07)
number of electron 53.9999955 magnetization -0.0000001
augmentation part 2.4509720 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7771
7.3376 3.6377 2.5728 1.8618 1.8618 1.1379 1.1379 1.1219 1.1219 0.7618
0.7618 0.9493 0.9493 0.8314 0.6110
free energy = -0.113798903552E+03 energy without entropy= -0.113824487012E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 17) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4575966E-05 (-0.1709011E-07)
number of electron 53.9999955 magnetization -0.0000001
augmentation part 2.4509720 magnetization 0.0000000
free energy = -0.113798908128E+03 energy without entropy= -0.113824491702E+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 -94.4755 2 -58.5867 3 -58.7215 4 -59.1012 5 -59.3663
6 -59.5148 7 -42.0318 8 -41.9565 9 -42.0451 10 -41.3191
11 -41.1619 12 -41.2628 13 -41.8182 14 -41.6782 15 -41.7122
16 -42.0068 17 -41.9554 18 -41.9126 19 -79.8915 20 -80.2635
21 -80.3588
E-fermi : -5.7997 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 -25.3211 1.00000
2 -24.8019 1.00000
3 -24.1068 1.00000
4 -18.8160 1.00000
5 -17.0518 1.00000
6 -16.7305 1.00000
7 -15.9539 1.00000
8 -14.1938 1.00000
9 -12.8542 1.00000
10 -11.9733 1.00000
11 -11.5554 1.00000
12 -11.1123 1.00000
13 -10.9362 1.00000
14 -10.6735 1.00000
15 -10.4744 1.00000
16 -10.0802 1.00000
17 -10.0385 1.00000
18 -9.7714 1.00000
19 -9.6167 1.00000
20 -8.4668 1.00000
21 -7.4378 1.00000
22 -7.1893 1.00000
23 -6.9189 1.00000
24 -6.6370 1.00000
25 -6.4956 1.00000
26 -6.0275 1.03419
27 -5.9432 0.96580
28 -1.7570 -0.00000
29 -1.4589 -0.00000
30 -1.0470 -0.00000
31 -0.3805 0.00000
32 -0.1839 0.00000
33 -0.0766 0.00000
34 0.0856 0.00000
35 0.1219 0.00000
36 0.2120 0.00000
37 0.2896 0.00000
38 0.3157 0.00000
39 0.3838 0.00000
40 0.4472 0.00000
41 0.4541 0.00000
42 0.4747 0.00000
43 0.4947 0.00000
44 0.5174 0.00000
45 0.5326 0.00000
46 0.5625 0.00000
47 0.5995 0.00000
48 0.6330 0.00000
49 0.6685 0.00000
50 0.6776 0.00000
51 0.7053 0.00000
52 0.7536 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3211 1.00000
2 -24.8019 1.00000
3 -24.1068 1.00000
4 -18.8160 1.00000
5 -17.0518 1.00000
6 -16.7305 1.00000
7 -15.9539 1.00000
8 -14.1938 1.00000
9 -12.8542 1.00000
10 -11.9733 1.00000
11 -11.5554 1.00000
12 -11.1123 1.00000
13 -10.9362 1.00000
14 -10.6735 1.00000
15 -10.4744 1.00000
16 -10.0802 1.00000
17 -10.0385 1.00000
18 -9.7714 1.00000
19 -9.6167 1.00000
20 -8.4668 1.00000
21 -7.4378 1.00000
22 -7.1893 1.00000
23 -6.9189 1.00000
24 -6.6370 1.00000
25 -6.4956 1.00000
26 -6.0275 1.03419
27 -5.9432 0.96580
28 -1.7570 -0.00000
29 -1.4589 -0.00000
30 -1.0470 -0.00000
31 -0.3805 0.00000
32 -0.1839 0.00000
33 -0.0766 0.00000
34 0.0856 0.00000
35 0.1220 0.00000
36 0.2120 0.00000
37 0.2896 0.00000
38 0.3157 0.00000
39 0.3838 0.00000
40 0.4472 0.00000
41 0.4541 0.00000
42 0.4747 0.00000
43 0.4947 0.00000
44 0.5174 0.00000
45 0.5326 0.00000
46 0.5625 0.00000
47 0.5995 0.00000
48 0.6331 0.00000
49 0.6685 0.00000
50 0.6777 0.00000
51 0.7053 0.00000
52 0.7536 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.691 27.481 -0.006 -0.002 -0.002 -0.011 -0.004 -0.004
27.481 38.357 -0.008 -0.003 -0.003 -0.015 -0.006 -0.006
-0.006 -0.008 4.350 0.005 -0.000 8.116 0.009 -0.000
-0.002 -0.003 0.005 4.357 0.002 0.009 8.129 0.004
-0.002 -0.003 -0.000 0.002 4.351 -0.000 0.004 8.119
-0.011 -0.015 8.116 0.009 -0.000 15.153 0.017 -0.001
-0.004 -0.006 0.009 8.129 0.004 0.017 15.176 0.007
-0.004 -0.006 -0.000 0.004 8.119 -0.001 0.007 15.158
pseudopotential strength for first ion, spin component: 2
19.691 27.481 -0.006 -0.002 -0.002 -0.011 -0.004 -0.004
27.481 38.357 -0.008 -0.003 -0.003 -0.015 -0.006 -0.006
-0.006 -0.008 4.350 0.005 -0.000 8.116 0.009 -0.000
-0.002 -0.003 0.005 4.357 0.002 0.009 8.129 0.004
-0.002 -0.003 -0.000 0.002 4.351 -0.000 0.004 8.119
-0.011 -0.015 8.116 0.009 -0.000 15.153 0.017 -0.001
-0.004 -0.006 0.009 8.129 0.004 0.017 15.176 0.007
-0.004 -0.006 -0.000 0.004 8.119 -0.001 0.007 15.158
total augmentation occupancy for first ion, spin component: 1
9.562 -4.802 -1.041 0.592 -0.154 0.441 -0.252 0.064
-4.802 2.620 0.772 -0.400 0.140 -0.300 0.161 -0.050
-1.041 0.772 4.734 -1.394 -0.664 -1.425 0.473 0.267
0.592 -0.400 -1.394 2.343 -0.632 0.475 -0.591 0.216
-0.154 0.140 -0.664 -0.632 6.381 0.267 0.215 -2.103
0.441 -0.300 -1.425 0.475 0.267 0.454 -0.163 -0.103
-0.252 0.161 0.473 -0.591 0.215 -0.163 0.162 -0.075
0.064 -0.050 0.267 0.216 -2.103 -0.103 -0.075 0.720
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
------------------------ 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 1599.88578 2480.09910 556.26759 115.41879 -710.36565 -466.90251
Hartree 2055.07798 3005.73016 1499.78268 74.84514 -561.06369 -381.10992
E(xc) -214.65074 -214.54432 -215.61901 0.20142 -0.33211 0.01122
Local -4208.64051 -6049.61384 -2636.96502 -183.18254 1269.03625 846.28941
n-local -87.29748 -91.30514 -100.16900 0.54360 -4.28989 -4.12655
augment 13.24346 14.55894 16.47231 -0.25468 0.67684 0.87109
Kinetic 839.16501 850.11768 874.90134 -7.93799 7.23093 5.08274
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2723472 -4.0132843 -4.3849688 -0.3662561 0.8926779 0.1154745
in kB -0.3033919 -0.5358328 -0.5854581 -0.0489006 0.1191857 0.0154175
external PRESSURE = -0.4748943 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
-----------------------------------------------------------------------------------------------
-.201E+02 -.133E+02 0.411E+02 0.210E+02 0.149E+02 -.401E+02 -.121E+01 -.163E+01 -.634E+00 0.540E-04 -.248E-04 -.195E-05
-.370E+01 -.345E+02 0.118E+03 0.429E+01 0.304E+02 -.117E+03 -.909E+00 0.382E+01 -.196E+01 -.322E-04 -.196E-04 0.199E-04
-.714E+02 -.206E+03 -.193E+01 0.720E+02 0.207E+03 0.194E+01 -.432E+00 -.191E+00 0.217E+00 -.289E-04 -.150E-04 0.276E-04
0.152E+03 0.153E+03 -.106E+03 -.158E+03 -.155E+03 0.109E+03 0.547E+01 0.174E+01 -.207E+01 -.370E-04 -.937E-05 -.172E-04
-.227E+03 -.452E+02 0.349E+02 0.232E+03 0.493E+02 -.366E+02 -.506E+01 -.380E+01 0.182E+01 -.712E-04 -.107E-03 0.211E-04
0.179E+03 -.162E+03 -.204E+02 -.182E+03 0.168E+03 0.204E+02 0.328E+01 -.598E+01 0.521E-01 -.676E-04 0.434E-04 0.180E-04
0.270E+02 -.167E+02 0.808E+02 -.294E+02 0.169E+02 -.854E+02 0.269E+01 -.492E+00 0.460E+01 -.109E-04 -.589E-05 -.222E-05
-.533E+01 -.725E+02 0.389E+02 0.494E+01 0.768E+02 -.421E+02 0.338E+00 -.439E+01 0.336E+01 -.677E-05 0.394E-05 -.234E-06
-.343E+02 -.459E+02 -.539E+02 0.367E+02 0.468E+02 0.586E+02 -.232E+01 -.115E+01 -.492E+01 -.720E-05 -.409E-05 0.795E-06
0.104E+02 0.760E+02 -.404E+02 -.975E+01 -.805E+02 0.425E+02 -.572E+00 0.484E+01 -.238E+01 0.372E-05 0.335E-04 -.240E-04
0.418E+02 -.122E+02 -.706E+02 -.433E+02 0.152E+02 0.739E+02 0.171E+01 -.338E+01 -.369E+01 0.536E-05 -.134E-04 -.280E-04
0.703E+02 0.358E+02 0.319E+02 -.739E+02 -.361E+02 -.354E+02 0.392E+01 0.196E+00 0.375E+01 0.179E-04 0.672E-05 0.138E-04
-.846E+02 0.274E+02 0.336E+01 0.895E+02 -.305E+02 -.326E+01 -.504E+01 0.272E+01 -.680E-01 0.230E-04 -.257E-04 -.141E-06
-.349E+02 -.279E+02 0.685E+02 0.343E+02 0.304E+02 -.735E+02 0.737E+00 -.256E+01 0.497E+01 -.445E-06 -.943E-05 -.127E-04
-.449E+02 -.497E+02 -.470E+02 0.453E+02 0.537E+02 0.507E+02 -.171E+00 -.401E+01 -.384E+01 0.582E-06 -.358E-05 0.109E-04
0.897E+02 -.101E+02 -.689E+00 -.957E+02 0.909E+01 0.610E+00 0.573E+01 0.890E+00 0.311E-01 0.337E-04 0.528E-05 -.755E-06
0.129E+02 -.532E+02 -.659E+02 -.116E+02 0.559E+02 0.709E+02 -.148E+01 -.249E+01 -.488E+01 -.173E-04 -.205E-04 -.395E-04
0.228E+02 -.626E+02 0.468E+02 -.214E+02 0.662E+02 -.511E+02 -.158E+01 -.351E+01 0.424E+01 -.223E-04 -.240E-04 0.329E-04
-.887E+02 0.236E+03 -.573E+02 0.119E+03 -.254E+03 0.574E+02 -.306E+02 0.181E+02 -.423E+00 -.138E-03 -.135E-03 0.734E-04
-.169E+03 0.182E+03 -.614E+01 0.169E+03 -.215E+03 0.151E+02 -.199E+00 0.336E+02 -.902E+01 -.166E-04 -.102E-03 -.921E-05
0.193E+03 0.407E+02 0.199E+02 -.204E+03 -.689E+02 -.170E+02 0.102E+02 0.284E+02 -.281E+01 -.206E-03 0.144E-03 0.421E-04
-----------------------------------------------------------------------------------------------
0.156E+02 -.607E+02 0.136E+02 0.000E+00 -.568E-13 -.178E-13 -.156E+02 0.607E+02 -.136E+02 -.524E-03 -.282E-03 0.125E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.35104 9.74735 10.11733 -0.223357 -0.046145 0.406597
6.60121 11.44524 9.19323 -0.324023 -0.259807 -0.334940
7.10171 12.61981 9.58155 0.167722 0.523582 0.228909
4.77126 7.84975 11.40995 -0.246240 0.195209 0.326497
9.05786 10.15687 9.77487 -0.422471 0.343496 0.180095
4.04885 11.41259 10.36004 0.461673 -0.217843 0.042625
6.04523 11.52983 8.23868 0.237200 -0.348723 0.035152
7.03038 13.49419 8.91872 -0.057682 -0.038238 0.121708
7.56712 12.83219 10.55456 0.084311 -0.230303 -0.157043
4.89702 6.85392 11.89252 0.129106 0.300693 -0.327272
4.41691 8.56390 12.19827 0.206708 -0.358775 -0.416822
3.97246 7.79473 10.63669 0.318860 -0.071966 0.232138
10.01206 9.62022 9.78940 -0.083429 -0.404661 0.026476
8.91910 10.64569 8.79843 0.165381 -0.076883 0.002350
9.09177 10.95109 10.53953 0.254296 -0.011932 -0.117385
2.97319 11.23932 10.35207 -0.306652 -0.131199 -0.046594
4.33206 11.89326 11.30247 -0.103417 0.255839 0.157943
4.34044 12.07751 9.54094 -0.175414 0.137797 -0.107300
6.03521 8.25324 10.86028 -0.233514 0.138782 -0.267351
7.96006 9.28105 10.07692 0.513869 0.151883 -0.086608
4.71687 10.15361 10.28453 -0.362927 0.149197 0.100827
-----------------------------------------------------------------------------------
total drift: -0.006958 0.008203 -0.038036
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -113.7989081285 eV
energy without entropy= -113.8244917020 energy(sigma->0) = -113.80743599
d Force = 0.1360579E-01[-0.143E-02, 0.286E-01] d Energy = 0.1296971E-01 0.636E-03
d Force = 0.1282023E+01[ 0.143E+01, 0.113E+01] d Ewald = 0.1282276E+01-0.253E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3217322E-01 (-0.1083735E+01)
number of electron 53.9999987 magnetization -0.0000001
augmentation part 2.4573042 magnetization 0.0000000
free energy = -0.113831076772E+03 energy without entropy= -0.113856640563E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2013617E-01 (-0.2621843E-01)
number of electron 53.9999987 magnetization -0.0000001
augmentation part 2.4539584 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9254
0.9254
free energy = -0.113851212944E+03 energy without entropy= -0.113876261312E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.7512865E-03 (-0.7322833E-03)
number of electron 53.9999986 magnetization -0.0000001
augmentation part 2.4544646 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3678
0.9630 1.7725
free energy = -0.113850461657E+03 energy without entropy= -0.113875982445E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5621552E-03 (-0.4981964E-03)
number of electron 53.9999987 magnetization -0.0000001
augmentation part 2.4548251 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2881
2.2611 0.9692 0.6340
free energy = -0.113851023813E+03 energy without entropy= -0.113875915493E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.2988006E-04 (-0.2025573E-03)
number of electron 53.9999987 magnetization -0.0000001
augmentation part 2.4555818 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2430
2.3677 1.0109 1.0109 0.5827
free energy = -0.113850993933E+03 energy without entropy= -0.113876407364E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4269065E-04 (-0.3063512E-04)
number of electron 53.9999987 magnetization -0.0000001
augmentation part 2.4547626 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2033
2.3638 1.2031 1.2031 0.6232 0.6232
free energy = -0.113851036623E+03 energy without entropy= -0.113876413405E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.4231129E-05 (-0.6166581E-05)
number of electron 53.9999987 magnetization -0.0000001
augmentation part 2.4547626 magnetization -0.0000000
free energy = -0.113851040854E+03 energy without entropy= -0.113876390537E+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 -94.4547 2 -58.5775 3 -58.7197 4 -59.0765 5 -59.3465
6 -59.5147 7 -42.1168 8 -41.9872 9 -42.1121 10 -41.4092
11 -41.3618 12 -41.3614 13 -41.7231 14 -41.6712 15 -41.7665
16 -41.9183 17 -41.9104 18 -41.8597 19 -79.8504 20 -80.2415
21 -80.3655
E-fermi : -5.8036 XC(G=0): -0.2697 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3405 1.00000
2 -24.8426 1.00000
3 -24.0585 1.00000
4 -18.7776 1.00000
5 -17.0451 1.00000
6 -16.6964 1.00000
7 -16.0114 1.00000
8 -14.2205 1.00000
9 -12.8521 1.00000
10 -11.9787 1.00000
11 -11.5555 1.00000
12 -11.0947 1.00000
13 -10.9387 1.00000
14 -10.7076 1.00000
15 -10.5053 1.00000
16 -10.1404 1.00000
17 -10.0174 1.00000
18 -9.7692 1.00000
19 -9.6128 1.00000
20 -8.4870 1.00000
21 -7.4524 1.00000
22 -7.1649 1.00000
23 -6.8828 1.00000
24 -6.6004 1.00000
25 -6.4890 1.00001
26 -6.0240 1.03271
27 -5.9480 0.96728
28 -1.7395 -0.00000
29 -1.4424 -0.00000
30 -1.0751 -0.00000
31 -0.3792 0.00000
32 -0.1870 0.00000
33 -0.0868 0.00000
34 0.0870 0.00000
35 0.1096 0.00000
36 0.2048 0.00000
37 0.2819 0.00000
38 0.2983 0.00000
39 0.3789 0.00000
40 0.4300 0.00000
41 0.4374 0.00000
42 0.4539 0.00000
43 0.4868 0.00000
44 0.5071 0.00000
45 0.5229 0.00000
46 0.5520 0.00000
47 0.5837 0.00000
48 0.6197 0.00000
49 0.6535 0.00000
50 0.6637 0.00000
51 0.7088 0.00000
52 0.7338 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3405 1.00000
2 -24.8426 1.00000
3 -24.0585 1.00000
4 -18.7776 1.00000
5 -17.0451 1.00000
6 -16.6964 1.00000
7 -16.0114 1.00000
8 -14.2205 1.00000
9 -12.8521 1.00000
10 -11.9787 1.00000
11 -11.5555 1.00000
12 -11.0947 1.00000
13 -10.9387 1.00000
14 -10.7076 1.00000
15 -10.5053 1.00000
16 -10.1404 1.00000
17 -10.0174 1.00000
18 -9.7692 1.00000
19 -9.6128 1.00000
20 -8.4870 1.00000
21 -7.4524 1.00000
22 -7.1649 1.00000
23 -6.8828 1.00000
24 -6.6004 1.00000
25 -6.4890 1.00001
26 -6.0240 1.03271
27 -5.9480 0.96728
28 -1.7395 -0.00000
29 -1.4424 -0.00000
30 -1.0751 -0.00000
31 -0.3792 0.00000
32 -0.1870 0.00000
33 -0.0868 0.00000
34 0.0871 0.00000
35 0.1096 0.00000
36 0.2049 0.00000
37 0.2819 0.00000
38 0.2983 0.00000
39 0.3789 0.00000
40 0.4300 0.00000
41 0.4374 0.00000
42 0.4539 0.00000
43 0.4869 0.00000
44 0.5072 0.00000
45 0.5229 0.00000
46 0.5521 0.00000
47 0.5838 0.00000
48 0.6197 0.00000
49 0.6536 0.00000
50 0.6638 0.00000
51 0.7089 0.00000
52 0.7338 0.00000
--------------------------------------------------------------------------------------------------------
soft 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 27.477 -0.005 -0.002 -0.002 -0.010 -0.004 -0.004
27.477 38.352 -0.008 -0.003 -0.003 -0.014 -0.006 -0.006
-0.005 -0.008 4.349 0.005 -0.000 8.116 0.009 -0.000
-0.002 -0.003 0.005 4.356 0.002 0.009 8.128 0.004
-0.002 -0.003 -0.000 0.002 4.351 -0.000 0.004 8.118
-0.010 -0.014 8.116 0.009 -0.000 15.152 0.017 -0.001
-0.004 -0.006 0.009 8.128 0.004 0.017 15.175 0.007
-0.004 -0.006 -0.000 0.004 8.118 -0.001 0.007 15.156
pseudopotential strength for first ion, spin component: 2
19.688 27.477 -0.005 -0.002 -0.002 -0.010 -0.004 -0.004
27.477 38.352 -0.008 -0.003 -0.003 -0.014 -0.006 -0.006
-0.005 -0.008 4.349 0.005 -0.000 8.116 0.009 -0.000
-0.002 -0.003 0.005 4.356 0.002 0.009 8.128 0.004
-0.002 -0.003 -0.000 0.002 4.351 -0.000 0.004 8.118
-0.010 -0.014 8.116 0.009 -0.000 15.152 0.017 -0.001
-0.004 -0.006 0.009 8.128 0.004 0.017 15.175 0.007
-0.004 -0.006 -0.000 0.004 8.118 -0.001 0.007 15.156
total augmentation occupancy for first ion, spin component: 1
9.570 -4.807 -1.062 0.631 -0.182 0.449 -0.268 0.075
-4.807 2.624 0.783 -0.427 0.155 -0.304 0.171 -0.056
-1.062 0.783 4.748 -1.410 -0.653 -1.430 0.478 0.263
0.631 -0.427 -1.410 2.363 -0.635 0.480 -0.597 0.217
-0.182 0.155 -0.653 -0.635 6.353 0.263 0.217 -2.093
0.449 -0.304 -1.430 0.480 0.263 0.457 -0.165 -0.101
-0.268 0.171 0.478 -0.597 0.217 -0.165 0.164 -0.076
0.075 -0.056 0.263 0.217 -2.093 -0.101 -0.076 0.717
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
------------------------ 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 1598.24588 2475.50227 562.00662 111.44598 -714.78082 -464.75750
Hartree 2057.03706 3002.25801 1500.92818 72.59835 -563.64310 -380.62017
E(xc) -214.77312 -214.66723 -215.71706 0.19631 -0.34428 0.01728
Local -4209.62621 -6041.68217 -2642.67051 -177.47252 1275.74749 844.05583
n-local -87.51301 -91.65015 -100.36761 0.61432 -4.43012 -4.16507
augment 13.25203 14.58114 16.45746 -0.25606 0.70890 0.86477
Kinetic 840.14589 851.24182 874.66724 -7.91552 8.04337 4.82105
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2873227 -3.4721644 -3.7515350 -0.7891480 1.3014308 0.2161898
in kB -0.3053914 -0.4635853 -0.5008854 -0.1053629 0.1737602 0.0288645
external PRESSURE = -0.4232873 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
-----------------------------------------------------------------------------------------------
-.202E+02 -.144E+02 0.422E+02 0.211E+02 0.159E+02 -.412E+02 -.102E+01 -.148E+01 -.643E+00 -.466E-02 -.131E-01 0.463E-02
-.428E+01 -.352E+02 0.119E+03 0.514E+01 0.315E+02 -.117E+03 -.815E+00 0.378E+01 -.177E+01 -.550E-02 -.453E-02 -.817E-02
-.697E+02 -.206E+03 -.218E+01 0.701E+02 0.206E+03 0.203E+01 -.468E+00 -.552E+00 0.230E-01 -.200E-02 0.565E-02 -.153E-02
0.150E+03 0.155E+03 -.103E+03 -.155E+03 -.156E+03 0.105E+03 0.561E+01 0.176E+01 -.223E+01 -.386E-02 -.775E-02 0.550E-02
-.228E+03 -.458E+02 0.377E+02 0.233E+03 0.498E+02 -.395E+02 -.498E+01 -.393E+01 0.184E+01 -.396E-02 -.140E-01 0.476E-02
0.181E+03 -.164E+03 -.179E+02 -.184E+03 0.170E+03 0.179E+02 0.317E+01 -.602E+01 0.157E+00 0.876E-03 -.214E-01 0.145E-02
0.264E+02 -.161E+02 0.816E+02 -.291E+02 0.163E+02 -.867E+02 0.269E+01 -.461E+00 0.481E+01 -.401E-03 -.981E-03 -.164E-02
-.526E+01 -.723E+02 0.392E+02 0.489E+01 0.767E+02 -.425E+02 0.351E+00 -.438E+01 0.344E+01 -.142E-03 0.736E-03 -.102E-02
-.350E+02 -.449E+02 -.542E+02 0.376E+02 0.459E+02 0.592E+02 -.244E+01 -.101E+01 -.503E+01 0.126E-03 0.691E-03 0.941E-03
0.920E+01 0.767E+02 -.403E+02 -.836E+01 -.816E+02 0.425E+02 -.726E+00 0.495E+01 -.241E+01 -.847E-03 -.756E-03 0.493E-03
0.418E+02 -.123E+02 -.715E+02 -.436E+02 0.159E+02 0.755E+02 0.175E+01 -.360E+01 -.394E+01 -.380E-03 -.222E-02 0.496E-03
0.702E+02 0.361E+02 0.323E+02 -.740E+02 -.364E+02 -.361E+02 0.398E+01 0.237E+00 0.384E+01 -.924E-03 -.172E-02 0.367E-03
-.838E+02 0.291E+02 0.314E+01 0.885E+02 -.321E+02 -.304E+01 -.485E+01 0.284E+01 -.113E+00 -.286E-03 -.217E-02 0.450E-03
-.353E+02 -.273E+02 0.688E+02 0.348E+02 0.298E+02 -.737E+02 0.645E+00 -.250E+01 0.500E+01 -.359E-03 -.139E-02 -.182E-02
-.458E+02 -.498E+02 -.472E+02 0.464E+02 0.541E+02 0.512E+02 -.273E+00 -.405E+01 -.397E+01 -.331E-03 -.114E-02 0.197E-02
0.895E+02 -.927E+01 -.838E+00 -.952E+02 0.828E+01 0.783E+00 0.561E+01 0.969E+00 -.517E-02 -.124E-02 -.335E-02 0.873E-04
0.133E+02 -.531E+02 -.660E+02 -.120E+02 0.559E+02 0.709E+02 -.145E+01 -.243E+01 -.488E+01 0.253E-03 -.239E-02 0.221E-02
0.234E+02 -.621E+02 0.471E+02 -.222E+02 0.656E+02 -.512E+02 -.147E+01 -.345E+01 0.420E+01 -.667E-04 -.981E-03 -.210E-02
-.868E+02 0.235E+03 -.573E+02 0.117E+03 -.253E+03 0.579E+02 -.303E+02 0.180E+02 -.793E+00 0.518E-02 0.605E-02 0.156E-02
-.166E+03 0.180E+03 -.965E+01 0.166E+03 -.213E+03 0.192E+02 0.317E+00 0.334E+02 -.962E+01 -.432E-02 -.809E-02 0.180E-01
0.191E+03 0.410E+02 0.154E+02 -.201E+03 -.698E+02 -.119E+02 0.977E+01 0.287E+02 -.352E+01 -.893E-02 -.765E-02 0.219E-01
-----------------------------------------------------------------------------------------------
0.149E+02 -.607E+02 0.155E+02 0.284E-13 0.185E-12 0.124E-13 -.149E+02 0.608E+02 -.156E+02 -.318E-01 -.804E-01 0.485E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.34613 9.76239 10.12100 -0.143055 -0.062994 0.375443
6.59558 11.45437 9.18384 0.035107 0.068693 0.102124
7.09442 12.63665 9.58336 -0.066191 -0.153951 -0.131476
4.76615 7.84639 11.41108 0.330936 0.167527 -0.099625
9.05919 10.15381 9.77599 -0.088349 0.043498 0.072065
4.04340 11.41689 10.35934 0.153592 -0.016505 0.113365
6.06171 11.53037 8.23004 0.023881 -0.280523 -0.253629
7.02316 13.50383 8.91465 -0.022622 0.040296 0.149526
7.56690 12.82128 10.55014 0.130547 -0.079719 0.027646
4.91541 6.85874 11.88327 0.111978 0.072846 -0.220112
4.42810 8.54682 12.18838 -0.050016 0.008462 0.004093
3.97522 7.78562 10.64090 0.174194 -0.068355 0.089743
10.00192 9.58521 9.79784 -0.190170 -0.228723 -0.013969
8.93629 10.63317 8.79213 0.133588 -0.048299 0.039233
9.11207 10.93592 10.54028 0.281860 0.237183 -0.005381
2.96358 11.22680 10.35726 -0.119424 -0.032912 -0.059363
4.32211 11.89376 11.30793 -0.154027 0.339082 0.048183
4.32288 12.08514 9.53096 -0.188772 0.025800 0.050146
6.03478 8.27020 10.86065 -0.382508 -0.018719 -0.233829
7.95922 9.29884 10.09022 0.213781 0.067621 -0.067838
4.71359 10.16916 10.30171 -0.184330 -0.080307 0.013657
-----------------------------------------------------------------------------------
total drift: 0.001791 0.020897 -0.027852
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -113.8510408543 eV
energy without entropy= -113.8763905373 energy(sigma->0) = -113.85949075
d Force = 0.5226506E-01[ 0.233E-01, 0.812E-01] d Energy = 0.5213273E-01 0.132E-03
d Force = 0.4981823E+00[ 0.671E+00, 0.326E+00] d Ewald = 0.4975857E+00 0.597E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.052133 1 .order -0.052265 -0.081226 -0.023305
(g-gl).g = 0.187E+00 g.g = 0.184E+00 gl.gl = 0.240E+00
g(Force) = 0.184E+00 g(Stress)= 0.000E+00 ortho =-0.505E-02
gamma = 0.77901
trial = 0.45036
opt step = 0.63156 (harmonic = 0.63156) maximal distance =0.02847688
next E = -113.855861 (d E = -0.05695)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1312456E-02 (-0.1753684E+00)
number of electron 53.9999987 magnetization -0.0000001
augmentation part 2.4573845 magnetization -0.0000000
free energy = -0.113852349079E+03 energy without entropy= -0.113877715045E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3179658E-02 (-0.4310099E-02)
number of electron 53.9999987 magnetization -0.0000001
augmentation part 2.4556006 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9154
0.9154
free energy = -0.113855528737E+03 energy without entropy= -0.113880637183E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.5641847E-04 (-0.1231890E-03)
number of electron 53.9999987 magnetization -0.0000001
augmentation part 2.4561317 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3354
0.9383 1.7325
free energy = -0.113855472319E+03 energy without entropy= -0.113880820783E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1272563E-03 (-0.8440165E-04)
number of electron 53.9999987 magnetization -0.0000001
augmentation part 2.4563043 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2854
2.2725 0.9538 0.6299
free energy = -0.113855599575E+03 energy without entropy= -0.113880654924E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 5) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.8173084E-05 (-0.3102956E-04)
number of electron 53.9999987 magnetization -0.0000001
augmentation part 2.4566162 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2630
2.3711 1.0434 1.0434 0.5940
free energy = -0.113855607748E+03 energy without entropy= -0.113880890113E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2372065E-04 (-0.5472405E-05)
number of electron 53.9999987 magnetization -0.0000001
augmentation part 2.4562760 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1981
2.3607 1.1914 1.1914 0.6236 0.6236
free energy = -0.113855631469E+03 energy without entropy= -0.113880912954E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1345923E-04 (-0.8647941E-06)
number of electron 53.9999987 magnetization -0.0000001
augmentation part 2.4562392 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2473
2.4501 1.3135 1.3135 0.6390 0.8839 0.8839
free energy = -0.113855644928E+03 energy without entropy= -0.113880915539E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 8) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.2161424E-04 (-0.4142162E-06)
number of electron 53.9999987 magnetization -0.0000000
augmentation part 2.4563228 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2861
2.5316 1.8584 1.1345 0.9710 0.9710 0.6719 0.8642
free energy = -0.113855666542E+03 energy without entropy= -0.113880943662E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 9) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2429341E-04 (-0.2670421E-06)
number of electron 53.9999987 magnetization -0.0000000
augmentation part 2.4563217 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3073
2.5908 2.0236 1.3197 1.0198 1.0198 1.1011 0.6919 0.6919
free energy = -0.113855690836E+03 energy without entropy= -0.113880965118E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 10) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.2394809E-04 (-0.1416255E-06)
number of electron 53.9999987 magnetization 0.0000000
augmentation part 2.4563135 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4572
3.0214 2.7242 1.5102 1.5102 1.0220 1.0220 0.6789 0.8129 0.8129
free energy = -0.113855714784E+03 energy without entropy= -0.113880993983E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 11) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.2916716E-04 (-0.1949405E-06)
number of electron 53.9999987 magnetization 0.0000001
augmentation part 2.4563044 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5929
4.4745 2.5852 1.7262 1.7262 1.0721 1.0721 0.6808 0.9349 0.8287 0.8287
free energy = -0.113855743951E+03 energy without entropy= -0.113881027147E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1477213E-04 (-0.9872362E-07)
number of electron 53.9999987 magnetization 0.0000001
augmentation part 2.4563135 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6559
5.5290 2.5738 1.8515 1.7664 1.0770 1.0770 1.1546 0.6816 0.9094 0.7974
0.7974
free energy = -0.113855758723E+03 energy without entropy= -0.113881043299E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 13) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.7739390E-05 (-0.4827474E-07)
number of electron 53.9999987 magnetization 0.0000001
augmentation part 2.4563135 magnetization -0.0000001
free energy = -0.113855766463E+03 energy without entropy= -0.113881051090E+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 -94.4445 2 -58.5709 3 -58.7154 4 -59.0697 5 -59.3339
6 -59.5082 7 -42.1501 8 -41.9964 9 -42.1337 10 -41.4505
11 -41.4510 12 -41.4054 13 -41.6776 14 -41.6612 15 -41.7819
16 -41.8768 17 -41.8849 18 -41.8316 19 -79.8349 20 -80.2325
21 -80.3704
E-fermi : -5.8029 XC(G=0): -0.2599 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3496 1.00000
2 -24.8569 1.00000
3 -24.0387 1.00000
4 -18.7581 1.00000
5 -17.0422 1.00000
6 -16.6776 1.00000
7 -16.0337 1.00000
8 -14.2272 1.00000
9 -12.8485 1.00000
10 -11.9776 1.00000
11 -11.5535 1.00000
12 -11.0861 1.00000
13 -10.9363 1.00000
14 -10.7172 1.00000
15 -10.5118 1.00000
16 -10.1681 1.00000
17 -10.0086 1.00000
18 -9.7635 1.00000
19 -9.6107 1.00000
20 -8.4913 1.00000
21 -7.4566 1.00000
22 -7.1541 1.00000
23 -6.8642 1.00000
24 -6.5814 1.00000
25 -6.4857 1.00001
26 -6.0215 1.03227
27 -5.9475 0.96772
28 -1.7300 -0.00000
29 -1.4319 -0.00000
30 -1.0855 -0.00000
31 -0.3700 0.00000
32 -0.1723 0.00000
33 -0.0642 0.00000
34 0.0938 0.00000
35 0.1257 0.00000
36 0.2089 0.00000
37 0.2838 0.00000
38 0.3038 0.00000
39 0.4003 0.00000
40 0.4426 0.00000
41 0.4574 0.00000
42 0.4664 0.00000
43 0.4968 0.00000
44 0.5153 0.00000
45 0.5329 0.00000
46 0.5539 0.00000
47 0.6034 0.00000
48 0.6301 0.00000
49 0.6583 0.00000
50 0.6746 0.00000
51 0.7093 0.00000
52 0.7435 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3496 1.00000
2 -24.8569 1.00000
3 -24.0387 1.00000
4 -18.7581 1.00000
5 -17.0422 1.00000
6 -16.6776 1.00000
7 -16.0337 1.00000
8 -14.2272 1.00000
9 -12.8485 1.00000
10 -11.9776 1.00000
11 -11.5535 1.00000
12 -11.0861 1.00000
13 -10.9363 1.00000
14 -10.7172 1.00000
15 -10.5118 1.00000
16 -10.1681 1.00000
17 -10.0086 1.00000
18 -9.7635 1.00000
19 -9.6107 1.00000
20 -8.4913 1.00000
21 -7.4566 1.00000
22 -7.1541 1.00000
23 -6.8642 1.00000
24 -6.5814 1.00000
25 -6.4857 1.00001
26 -6.0215 1.03227
27 -5.9475 0.96772
28 -1.7300 -0.00000
29 -1.4319 -0.00000
30 -1.0855 -0.00000
31 -0.3700 0.00000
32 -0.1724 0.00000
33 -0.0643 0.00000
34 0.0938 0.00000
35 0.1257 0.00000
36 0.2089 0.00000
37 0.2837 0.00000
38 0.3038 0.00000
39 0.4003 0.00000
40 0.4425 0.00000
41 0.4574 0.00000
42 0.4664 0.00000
43 0.4968 0.00000
44 0.5153 0.00000
45 0.5329 0.00000
46 0.5538 0.00000
47 0.6033 0.00000
48 0.6300 0.00000
49 0.6583 0.00000
50 0.6746 0.00000
51 0.7092 0.00000
52 0.7435 0.00000
--------------------------------------------------------------------------------------------------------
soft 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 27.476 -0.005 -0.002 -0.002 -0.010 -0.004 -0.004
27.476 38.350 -0.007 -0.003 -0.003 -0.014 -0.005 -0.006
-0.005 -0.007 4.349 0.005 -0.000 8.115 0.009 -0.000
-0.002 -0.003 0.005 4.356 0.002 0.009 8.128 0.004
-0.002 -0.003 -0.000 0.002 4.351 -0.000 0.004 8.118
-0.010 -0.014 8.115 0.009 -0.000 15.152 0.017 -0.001
-0.004 -0.005 0.009 8.128 0.004 0.017 15.174 0.007
-0.004 -0.006 -0.000 0.004 8.118 -0.001 0.007 15.156
pseudopotential strength for first ion, spin component: 2
19.687 27.476 -0.005 -0.002 -0.002 -0.010 -0.004 -0.004
27.476 38.350 -0.007 -0.003 -0.003 -0.014 -0.005 -0.006
-0.005 -0.007 4.349 0.005 -0.000 8.115 0.009 -0.000
-0.002 -0.003 0.005 4.356 0.002 0.009 8.128 0.004
-0.002 -0.003 -0.000 0.002 4.351 -0.000 0.004 8.118
-0.010 -0.014 8.115 0.009 -0.000 15.152 0.017 -0.001
-0.004 -0.005 0.009 8.128 0.004 0.017 15.174 0.007
-0.004 -0.006 -0.000 0.004 8.118 -0.001 0.007 15.156
total augmentation occupancy for first ion, spin component: 1
9.572 -4.809 -1.072 0.647 -0.194 0.454 -0.274 0.080
-4.809 2.625 0.788 -0.439 0.162 -0.307 0.175 -0.058
-1.072 0.788 4.755 -1.416 -0.649 -1.433 0.480 0.262
0.647 -0.439 -1.416 2.371 -0.636 0.482 -0.599 0.218
-0.194 0.162 -0.649 -0.636 6.342 0.262 0.217 -2.089
0.454 -0.307 -1.433 0.482 0.262 0.458 -0.165 -0.101
-0.274 0.175 0.480 -0.599 0.217 -0.165 0.165 -0.076
0.080 -0.058 0.262 0.218 -2.089 -0.101 -0.076 0.715
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1597.54123 2473.57316 564.34245 109.78947 -716.48942 -463.89597
Hartree 2057.76103 3000.80744 1501.43074 71.67964 -564.63949 -380.41281
E(xc) -214.81929 -214.71461 -215.75368 0.19417 -0.34892 0.01954
Local -4209.88322 -6038.32666 -2645.02758 -175.10512 1278.34066 843.13959
n-local -87.59518 -91.78583 -100.45682 0.64539 -4.48984 -4.18478
augment 13.25846 14.59498 16.45977 -0.25578 0.72229 0.86315
Kinetic 840.53504 851.67150 874.60245 -7.89843 8.38123 4.72393
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2577759 -3.2358833 -3.4585213 -0.9506664 1.4765151 0.2526446
in kB -0.3014464 -0.4320382 -0.4617637 -0.1269280 0.1971366 0.0337318
external PRESSURE = -0.3984161 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
-----------------------------------------------------------------------------------------------
-.202E+02 -.149E+02 0.427E+02 0.211E+02 0.163E+02 -.416E+02 -.954E+00 -.143E+01 -.642E+00 0.217E-04 0.586E-04 -.590E-04
-.450E+01 -.355E+02 0.119E+03 0.545E+01 0.319E+02 -.117E+03 -.775E+00 0.376E+01 -.169E+01 -.408E-04 0.122E-03 -.591E-04
-.690E+02 -.205E+03 -.229E+01 0.694E+02 0.206E+03 0.207E+01 -.481E+00 -.696E+00 -.578E-01 -.115E-03 -.614E-04 -.712E-04
0.149E+03 0.155E+03 -.102E+03 -.155E+03 -.157E+03 0.104E+03 0.567E+01 0.176E+01 -.230E+01 0.925E-05 -.829E-04 0.204E-04
-.229E+03 -.460E+02 0.389E+02 0.234E+03 0.499E+02 -.407E+02 -.494E+01 -.398E+01 0.185E+01 0.308E-04 0.101E-03 -.204E-04
0.181E+03 -.165E+03 -.169E+02 -.184E+03 0.172E+03 0.168E+02 0.313E+01 -.604E+01 0.200E+00 -.517E-04 0.144E-03 -.335E-05
0.261E+02 -.159E+02 0.819E+02 -.289E+02 0.161E+02 -.872E+02 0.269E+01 -.447E+00 0.490E+01 0.103E-04 0.131E-05 0.327E-04
-.523E+01 -.722E+02 0.393E+02 0.487E+01 0.767E+02 -.426E+02 0.357E+00 -.438E+01 0.347E+01 -.947E-05 -.594E-04 0.169E-04
-.353E+02 -.445E+02 -.543E+02 0.379E+02 0.455E+02 0.594E+02 -.248E+01 -.950E+00 -.507E+01 -.371E-04 -.260E-04 -.566E-04
0.868E+01 0.770E+02 -.402E+02 -.778E+01 -.820E+02 0.424E+02 -.790E+00 0.500E+01 -.242E+01 -.384E-05 -.107E-03 0.451E-04
0.419E+02 -.124E+02 -.719E+02 -.438E+02 0.163E+02 0.761E+02 0.176E+01 -.369E+01 -.405E+01 -.183E-04 0.796E-05 0.570E-04
0.701E+02 0.362E+02 0.325E+02 -.740E+02 -.365E+02 -.363E+02 0.401E+01 0.253E+00 0.388E+01 -.542E-04 -.491E-04 -.462E-04
-.835E+02 0.297E+02 0.306E+01 0.880E+02 -.328E+02 -.296E+01 -.477E+01 0.288E+01 -.131E+00 -.494E-04 0.233E-04 -.294E-05
-.355E+02 -.271E+02 0.688E+02 0.350E+02 0.295E+02 -.738E+02 0.607E+00 -.247E+01 0.501E+01 -.188E-04 0.156E-05 0.171E-04
-.462E+02 -.498E+02 -.473E+02 0.468E+02 0.542E+02 0.514E+02 -.316E+00 -.406E+01 -.402E+01 -.216E-04 -.240E-04 -.356E-04
0.894E+02 -.894E+01 -.895E+00 -.950E+02 0.795E+01 0.848E+00 0.556E+01 0.999E+00 -.194E-01 0.594E-04 0.972E-05 -.546E-05
0.135E+02 -.531E+02 -.661E+02 -.122E+02 0.558E+02 0.709E+02 -.143E+01 -.240E+01 -.488E+01 -.111E-04 -.284E-04 -.664E-04
0.237E+02 -.619E+02 0.472E+02 -.224E+02 0.653E+02 -.513E+02 -.143E+01 -.343E+01 0.419E+01 0.566E-05 -.318E-04 0.324E-04
-.861E+02 0.235E+03 -.573E+02 0.116E+03 -.253E+03 0.580E+02 -.301E+02 0.179E+02 -.942E+00 0.228E-03 0.328E-03 -.152E-03
-.165E+03 0.178E+03 -.110E+02 0.165E+03 -.212E+03 0.208E+02 0.519E+00 0.334E+02 -.986E+01 -.596E-04 0.326E-03 0.127E-03
0.190E+03 0.411E+02 0.136E+02 -.200E+03 -.701E+02 -.981E+01 0.960E+01 0.288E+02 -.381E+01 -.122E-03 0.625E-03 0.182E-03
-----------------------------------------------------------------------------------------------
0.146E+02 -.607E+02 0.164E+02 0.853E-13 -.284E-13 0.124E-13 -.146E+02 0.607E+02 -.164E+02 -.248E-03 0.128E-02 -.474E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.34416 9.76844 10.12247 -0.112281 -0.076043 0.364883
6.59331 11.45805 9.18007 0.177371 0.194557 0.282971
7.09148 12.64342 9.58409 -0.157668 -0.412434 -0.275352
4.76409 7.84505 11.41154 0.564855 0.142691 -0.286057
9.05973 10.15258 9.77644 0.048432 -0.078366 0.024270
4.04121 11.41862 10.35906 0.026092 0.066632 0.142418
6.06834 11.53058 8.22656 -0.061000 -0.253846 -0.374827
7.02025 13.50771 8.91301 -0.008114 0.071500 0.160469
7.56681 12.81689 10.54837 0.149395 -0.021286 0.100396
4.92281 6.86068 11.87955 0.107748 -0.017501 -0.177884
4.43261 8.53994 12.18441 -0.157786 0.170956 0.191085
3.97632 7.78196 10.64259 0.113960 -0.067122 0.030811
9.99784 9.57113 9.80123 -0.235581 -0.153439 -0.031067
8.94320 10.62813 8.78960 0.121179 -0.038121 0.054952
9.12024 10.92981 10.54059 0.296161 0.336967 0.041346
2.95971 11.22176 10.35935 -0.046558 0.007548 -0.065726
4.31811 11.89396 11.31013 -0.174292 0.373977 0.005864
4.31582 12.08821 9.52694 -0.192432 -0.018542 0.111615
6.03461 8.27702 10.86080 -0.440648 -0.088895 -0.220325
7.95888 9.30600 10.09557 0.089232 0.034862 -0.064291
4.71226 10.17541 10.30862 -0.108066 -0.174095 -0.015553
-----------------------------------------------------------------------------------
total drift: 0.001976 0.013347 -0.020862
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -113.8557664626 eV
energy without entropy= -113.8810510895 energy(sigma->0) = -113.86419467
d Force = 0.4615591E-02[-0.145E-03, 0.938E-02] d Energy = 0.4725608E-02-0.110E-03
d Force = 0.2981685E+00[ 0.326E+00, 0.270E+00] d Ewald = 0.2981315E+00 0.370E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2774605E-01 (-0.5681295E+00)
number of electron 53.9999999 magnetization 0.0000001
augmentation part 2.4636124 magnetization -0.0000001
free energy = -0.113883504776E+03 energy without entropy= -0.113909210863E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8954005E-02 (-0.1342272E-01)
number of electron 54.0000000 magnetization 0.0000001
augmentation part 2.4639338 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0392
1.0392
free energy = -0.113892458781E+03 energy without entropy= -0.113918096296E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.3490997E-04 (-0.5463323E-03)
number of electron 54.0000000 magnetization 0.0000001
augmentation part 2.4624757 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3883
1.0390 1.7375
free energy = -0.113892423871E+03 energy without entropy= -0.113917841545E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 4) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.3061142E-03 (-0.1925912E-03)
number of electron 54.0000000 magnetization 0.0000002
augmentation part 2.4640479 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3472
2.3284 0.8566 0.8566
free energy = -0.113892729985E+03 energy without entropy= -0.113918493216E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2495544E-04 (-0.5624114E-04)
number of electron 54.0000000 magnetization 0.0000002
augmentation part 2.4633766 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3121
2.4125 1.0380 1.0380 0.7597
free energy = -0.113892754941E+03 energy without entropy= -0.113918363290E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1748953E-04 (-0.1442788E-04)
number of electron 54.0000000 magnetization 0.0000002
augmentation part 2.4630643 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2701
2.4391 1.2003 1.2003 0.7553 0.7553
free energy = -0.113892772430E+03 energy without entropy= -0.113918343313E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2452856E-05 (-0.1590845E-05)
number of electron 54.0000000 magnetization 0.0000002
augmentation part 2.4630643 magnetization -0.0000001
free energy = -0.113892774883E+03 energy without entropy= -0.113918382396E+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 -94.4633 2 -58.5707 3 -58.7082 4 -59.0514 5 -59.3299
6 -59.5243 7 -42.0832 8 -41.9964 9 -42.0532 10 -41.4461
11 -41.4273 12 -41.3913 13 -41.6517 14 -41.6531 15 -41.7465
16 -41.8128 17 -41.8855 18 -41.8250 19 -79.8698 20 -80.2321
21 -80.4006
E-fermi : -5.7957 XC(G=0): -0.2634 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4078 1.00000
2 -24.8919 1.00000
3 -24.1615 1.00000
4 -18.8086 1.00000
5 -17.0559 1.00000
6 -16.6627 1.00000
7 -16.0250 1.00000
8 -14.1690 1.00000
9 -12.8653 1.00000
10 -12.0047 1.00000
11 -11.5786 1.00000
12 -11.1053 1.00000
13 -10.9458 1.00000
14 -10.7373 1.00000
15 -10.5513 1.00000
16 -10.2068 1.00000
17 -10.0238 1.00000
18 -9.7668 1.00000
19 -9.6474 1.00000
20 -8.4525 1.00000
21 -7.4490 1.00000
22 -7.1261 1.00000
23 -6.8449 1.00000
24 -6.6247 1.00000
25 -6.4959 1.00000
26 -6.0245 1.03434
27 -5.9390 0.96566
28 -1.7046 -0.00000
29 -1.4398 -0.00000
30 -1.0491 -0.00000
31 -0.3725 0.00000
32 -0.1553 0.00000
33 -0.0597 0.00000
34 0.0899 0.00000
35 0.1282 0.00000
36 0.2135 0.00000
37 0.2716 0.00000
38 0.3059 0.00000
39 0.3938 0.00000
40 0.4379 0.00000
41 0.4524 0.00000
42 0.4648 0.00000
43 0.4915 0.00000
44 0.5090 0.00000
45 0.5286 0.00000
46 0.5366 0.00000
47 0.5906 0.00000
48 0.6411 0.00000
49 0.6631 0.00000
50 0.6670 0.00000
51 0.6948 0.00000
52 0.7340 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4078 1.00000
2 -24.8919 1.00000
3 -24.1615 1.00000
4 -18.8086 1.00000
5 -17.0559 1.00000
6 -16.6627 1.00000
7 -16.0250 1.00000
8 -14.1690 1.00000
9 -12.8653 1.00000
10 -12.0047 1.00000
11 -11.5786 1.00000
12 -11.1053 1.00000
13 -10.9458 1.00000
14 -10.7373 1.00000
15 -10.5513 1.00000
16 -10.2068 1.00000
17 -10.0238 1.00000
18 -9.7668 1.00000
19 -9.6474 1.00000
20 -8.4525 1.00000
21 -7.4490 1.00000
22 -7.1261 1.00000
23 -6.8449 1.00000
24 -6.6247 1.00000
25 -6.4959 1.00000
26 -6.0245 1.03434
27 -5.9390 0.96566
28 -1.7046 -0.00000
29 -1.4398 -0.00000
30 -1.0491 -0.00000
31 -0.3725 0.00000
32 -0.1553 0.00000
33 -0.0597 0.00000
34 0.0899 0.00000
35 0.1282 0.00000
36 0.2135 0.00000
37 0.2716 0.00000
38 0.3059 0.00000
39 0.3938 0.00000
40 0.4379 0.00000
41 0.4523 0.00000
42 0.4647 0.00000
43 0.4915 0.00000
44 0.5090 0.00000
45 0.5286 0.00000
46 0.5365 0.00000
47 0.5906 0.00000
48 0.6411 0.00000
49 0.6631 0.00000
50 0.6669 0.00000
51 0.6947 0.00000
52 0.7340 0.00000
--------------------------------------------------------------------------------------------------------
soft 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 -0.005 -0.002 -0.002 -0.010 -0.003 -0.004
27.478 38.354 -0.007 -0.002 -0.003 -0.013 -0.004 -0.005
-0.005 -0.007 4.350 0.005 -0.000 8.116 0.009 -0.000
-0.002 -0.002 0.005 4.356 0.002 0.009 8.128 0.004
-0.002 -0.003 -0.000 0.002 4.351 -0.000 0.004 8.118
-0.010 -0.013 8.116 0.009 -0.000 15.153 0.017 -0.001
-0.003 -0.004 0.009 8.128 0.004 0.017 15.175 0.007
-0.004 -0.005 -0.000 0.004 8.118 -0.001 0.007 15.156
pseudopotential strength for first ion, spin component: 2
19.689 27.478 -0.005 -0.002 -0.002 -0.010 -0.003 -0.004
27.478 38.354 -0.007 -0.002 -0.003 -0.013 -0.004 -0.005
-0.005 -0.007 4.350 0.005 -0.000 8.116 0.009 -0.000
-0.002 -0.002 0.005 4.356 0.002 0.009 8.128 0.004
-0.002 -0.003 -0.000 0.002 4.351 -0.000 0.004 8.118
-0.010 -0.013 8.116 0.009 -0.000 15.153 0.017 -0.001
-0.003 -0.004 0.009 8.128 0.004 0.017 15.175 0.007
-0.004 -0.005 -0.000 0.004 8.118 -0.001 0.007 15.156
total augmentation occupancy for first ion, spin component: 1
9.564 -4.807 -1.140 0.669 -0.287 0.478 -0.282 0.117
-4.807 2.626 0.829 -0.452 0.215 -0.320 0.179 -0.080
-1.140 0.829 4.782 -1.416 -0.611 -1.445 0.481 0.248
0.669 -0.452 -1.416 2.363 -0.645 0.483 -0.596 0.222
-0.287 0.215 -0.611 -0.645 6.310 0.248 0.221 -2.077
0.478 -0.320 -1.445 0.483 0.248 0.463 -0.166 -0.095
-0.282 0.179 0.481 -0.596 0.221 -0.166 0.164 -0.077
0.117 -0.080 0.248 0.222 -2.077 -0.095 -0.077 0.711
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
------------------------ 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 1598.63697 2477.41749 562.88176 111.77025 -717.19690 -465.90838
Hartree 2059.39324 3001.67369 1501.60017 70.44788 -564.68660 -380.29704
E(xc) -214.90363 -214.78930 -215.82846 0.20307 -0.35295 0.01596
Local -4212.73984 -6042.13620 -2644.18117 -175.16687 1278.93580 844.56075
n-local -87.85464 -91.92700 -100.56752 0.68636 -4.51619 -4.15696
augment 13.28795 14.59959 16.49971 -0.27478 0.73532 0.87710
Kinetic 841.38168 851.85109 874.90730 -8.21775 8.69996 4.87710
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8541138 -2.3665008 -3.7440553 -0.5518403 1.6184294 -0.0314637
in kB -0.2475516 -0.3159628 -0.4998867 -0.0736788 0.2160842 -0.0042009
external PRESSURE = -0.3544670 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 -.171E+02 0.415E+02 0.229E+02 0.182E+02 -.405E+02 -.459E+00 -.118E+01 -.740E+00 0.286E-02 -.687E-02 0.426E-02
-.324E+01 -.334E+02 0.119E+03 0.393E+01 0.295E+02 -.117E+03 -.908E+00 0.347E+01 -.187E+01 0.133E-02 0.339E-02 0.171E-02
-.691E+02 -.208E+03 -.246E+01 0.696E+02 0.208E+03 0.249E+01 -.279E+00 -.557E+00 0.128E+00 -.529E-02 -.265E-02 -.321E-02
0.151E+03 0.157E+03 -.103E+03 -.156E+03 -.159E+03 0.105E+03 0.565E+01 0.183E+01 -.233E+01 0.133E-01 -.142E-02 -.361E-02
-.230E+03 -.469E+02 0.400E+02 0.235E+03 0.508E+02 -.419E+02 -.495E+01 -.394E+01 0.190E+01 -.309E-02 -.128E-01 0.281E-02
0.181E+03 -.166E+03 -.162E+02 -.184E+03 0.173E+03 0.161E+02 0.299E+01 -.607E+01 0.208E+00 0.445E-03 -.117E-02 0.104E-02
0.254E+02 -.149E+02 0.819E+02 -.279E+02 0.150E+02 -.869E+02 0.256E+01 -.350E+00 0.484E+01 0.152E-03 0.394E-03 -.413E-03
-.530E+01 -.724E+02 0.389E+02 0.497E+01 0.768E+02 -.422E+02 0.341E+00 -.440E+01 0.341E+01 -.691E-03 -.360E-03 -.388E-03
-.357E+02 -.441E+02 -.539E+02 0.381E+02 0.450E+02 0.587E+02 -.248E+01 -.866E+00 -.494E+01 -.626E-03 -.426E-03 0.388E-03
0.827E+01 0.775E+02 -.402E+02 -.734E+01 -.827E+02 0.425E+02 -.815E+00 0.503E+01 -.241E+01 0.224E-02 0.783E-03 -.110E-02
0.422E+02 -.119E+02 -.722E+02 -.442E+02 0.157E+02 0.765E+02 0.180E+01 -.364E+01 -.407E+01 0.233E-02 -.199E-03 -.667E-03
0.705E+02 0.367E+02 0.323E+02 -.745E+02 -.371E+02 -.362E+02 0.406E+01 0.306E+00 0.384E+01 0.234E-02 -.186E-03 -.230E-03
-.831E+02 0.311E+02 0.299E+01 0.876E+02 -.342E+02 -.289E+01 -.468E+01 0.301E+01 -.153E+00 -.155E-02 -.158E-02 0.431E-03
-.358E+02 -.267E+02 0.690E+02 0.354E+02 0.291E+02 -.739E+02 0.538E+00 -.244E+01 0.503E+01 -.428E-03 -.136E-02 -.282E-03
-.469E+02 -.496E+02 -.469E+02 0.476E+02 0.540E+02 0.509E+02 -.408E+00 -.403E+01 -.399E+01 -.689E-03 -.140E-02 0.971E-03
0.892E+02 -.839E+01 -.763E+00 -.945E+02 0.743E+01 0.723E+00 0.545E+01 0.105E+01 -.108E-01 0.458E-03 0.137E-05 -.942E-04
0.138E+02 -.532E+02 -.659E+02 -.126E+02 0.560E+02 0.707E+02 -.138E+01 -.241E+01 -.488E+01 0.482E-03 -.134E-03 0.387E-03
0.242E+02 -.615E+02 0.475E+02 -.230E+02 0.648E+02 -.515E+02 -.134E+01 -.341E+01 0.419E+01 0.147E-03 0.302E-03 -.207E-03
-.880E+02 0.233E+03 -.538E+02 0.118E+03 -.251E+03 0.539E+02 -.303E+02 0.176E+02 -.399E+00 -.157E-02 -.318E-03 -.444E-03
-.162E+03 0.177E+03 -.133E+02 0.161E+03 -.210E+03 0.233E+02 0.101E+01 0.332E+02 -.999E+01 0.588E-02 -.490E-02 0.124E-01
0.190E+03 0.400E+02 0.117E+02 -.200E+03 -.692E+02 -.776E+01 0.977E+01 0.290E+02 -.398E+01 -.278E-03 0.769E-04 0.135E-01
-----------------------------------------------------------------------------------------------
0.138E+02 -.612E+02 0.162E+02 -.284E-13 -.185E-12 0.355E-14 -.139E+02 0.612E+02 -.162E+02 0.178E-01 -.308E-01 0.273E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.33832 9.77644 10.13343 0.082109 -0.009037 0.216620
6.59381 11.46857 9.18060 -0.219226 -0.435660 -0.138276
7.08303 12.64471 9.57881 0.246046 0.179050 0.159722
4.77402 7.84621 11.40556 0.273946 0.091894 -0.147425
9.06174 10.14876 9.77775 0.218262 -0.010083 0.067669
4.03827 11.42298 10.36195 -0.274324 0.078211 0.139255
6.07765 11.52497 8.21214 0.020364 -0.252220 -0.136707
7.01536 13.51566 8.91412 0.010248 0.032359 0.165112
7.57018 12.80928 10.54785 0.003003 -0.005085 -0.106327
4.93732 6.86341 11.86935 0.123754 -0.103923 -0.123885
4.43619 8.53283 12.18246 -0.174581 0.188495 0.222945
3.98079 7.77445 10.64605 0.052792 -0.059349 -0.041769
9.98571 9.54473 9.80600 -0.182160 -0.082519 -0.048769
8.95724 10.61908 8.78679 0.097884 -0.024565 0.060882
9.14042 10.92784 10.54205 0.292756 0.295744 -0.028086
2.95235 11.21378 10.36119 0.126692 0.085942 -0.049796
4.30754 11.90307 11.31382 -0.172586 0.372480 -0.037332
4.29987 12.09274 9.52306 -0.151547 -0.074075 0.163445
6.02398 8.28597 10.85587 -0.041293 -0.066747 -0.329098
7.96043 9.31840 10.10272 -0.294460 -0.063319 0.018928
4.70759 10.18145 10.31944 -0.037678 -0.137594 -0.027108
-----------------------------------------------------------------------------------
total drift: 0.013851 0.020681 -0.009892
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -113.8927748829 eV
energy without entropy= -113.9183823962 energy(sigma->0) = -113.90131072
d Force = 0.3686102E-01[ 0.203E-01, 0.535E-01] d Energy = 0.3700842E-01-0.147E-03
d Force =-0.3479429E+01[-0.341E+01,-0.355E+01] d Ewald =-0.3479499E+01 0.706E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.037008 1 .order -0.036861 -0.053462 -0.020260
(g-gl).g = 0.111E+00 g.g = 0.110E+00 gl.gl = 0.184E+00
g(Force) = 0.110E+00 g(Stress)= 0.000E+00 ortho =-0.802E-03
gamma = 0.60280
trial = 0.48660
opt step = 0.77150 (harmonic = 0.78353) maximal distance =0.03199240
next E = -113.898736 (d E = -0.04297)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2867570E-02 (-0.1951642E+00)
number of electron 54.0000012 magnetization 0.0000002
augmentation part 2.4673515 magnetization -0.0000001
free energy = -0.113895640001E+03 energy without entropy= -0.113921382794E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3121182E-02 (-0.4654693E-02)
number of electron 54.0000012 magnetization 0.0000002
augmentation part 2.4676185 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0257
1.0257
free energy = -0.113898761183E+03 energy without entropy= -0.113924562105E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.3248704E-04 (-0.1897818E-03)
number of electron 54.0000012 magnetization 0.0000003
augmentation part 2.4667950 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3985
1.0355 1.7615
free energy = -0.113898728696E+03 energy without entropy= -0.113924463567E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1052459E-03 (-0.5585352E-04)
number of electron 54.0000012 magnetization 0.0000003
augmentation part 2.4676369 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4020
2.3614 0.9223 0.9223
free energy = -0.113898833941E+03 energy without entropy= -0.113924636186E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3339710E-04 (-0.1428294E-04)
number of electron 54.0000012 magnetization 0.0000003
augmentation part 2.4673298 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3533
2.4156 1.0868 1.0868 0.8238
free energy = -0.113898867339E+03 energy without entropy= -0.113924651747E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1214018E-04 (-0.3492262E-05)
number of electron 54.0000012 magnetization 0.0000003
augmentation part 2.4671562 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3024
2.4461 1.2169 1.2169 0.8161 0.8161
free energy = -0.113898879479E+03 energy without entropy= -0.113924655386E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9205006E-05 (-0.4212690E-06)
number of electron 54.0000012 magnetization 0.0000003
augmentation part 2.4671562 magnetization -0.0000002
free energy = -0.113898888684E+03 energy without entropy= -0.113924672744E+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 -94.4759 2 -58.5708 3 -58.7042 4 -59.0437 5 -59.3289
6 -59.5333 7 -42.0437 8 -41.9965 9 -42.0064 10 -41.4455
11 -41.4152 12 -41.3832 13 -41.6361 14 -41.6471 15 -41.7252
16 -41.7755 17 -41.8853 18 -41.8199 19 -79.8960 20 -80.2340
21 -80.4184
E-fermi : -5.7892 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 -25.4452 1.00000
2 -24.9141 1.00000
3 -24.2364 1.00000
4 -18.8391 1.00000
5 -17.0655 1.00000
6 -16.6539 1.00000
7 -16.0210 1.00000
8 -14.1345 1.00000
9 -12.8761 1.00000
10 -12.0210 1.00000
11 -11.5949 1.00000
12 -11.1184 1.00000
13 -10.9515 1.00000
14 -10.7499 1.00000
15 -10.5745 1.00000
16 -10.2320 1.00000
17 -10.0351 1.00000
18 -9.7676 1.00000
19 -9.6684 1.00000
20 -8.4294 1.00000
21 -7.4457 1.00000
22 -7.1112 1.00000
23 -6.8348 1.00000
24 -6.6523 1.00000
25 -6.5023 1.00000
26 -6.0284 1.03533
27 -5.9320 0.96467
28 -1.6974 -0.00000
29 -1.4410 -0.00000
30 -1.0267 -0.00000
31 -0.3747 0.00000
32 -0.1550 0.00000
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34 0.0862 0.00000
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36 0.2122 0.00000
37 0.2682 0.00000
38 0.3060 0.00000
39 0.3914 0.00000
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46 0.5347 0.00000
47 0.5887 0.00000
48 0.6385 0.00000
49 0.6620 0.00000
50 0.6664 0.00000
51 0.6924 0.00000
52 0.7306 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4452 1.00000
2 -24.9141 1.00000
3 -24.2364 1.00000
4 -18.8391 1.00000
5 -17.0655 1.00000
6 -16.6539 1.00000
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8 -14.1345 1.00000
9 -12.8761 1.00000
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20 -8.4294 1.00000
21 -7.4457 1.00000
22 -7.1112 1.00000
23 -6.8348 1.00000
24 -6.6523 1.00000
25 -6.5023 1.00000
26 -6.0284 1.03533
27 -5.9320 0.96467
28 -1.6974 -0.00000
29 -1.4410 -0.00000
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31 -0.3748 0.00000
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33 -0.0630 0.00000
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38 0.3059 0.00000
39 0.3914 0.00000
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47 0.5887 0.00000
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50 0.6664 0.00000
51 0.6924 0.00000
52 0.7306 0.00000
--------------------------------------------------------------------------------------------------------
soft 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 27.480 -0.005 -0.001 -0.002 -0.009 -0.003 -0.004
27.480 38.356 -0.007 -0.002 -0.003 -0.013 -0.003 -0.005
-0.005 -0.007 4.350 0.005 -0.000 8.116 0.009 -0.000
-0.001 -0.002 0.005 4.356 0.002 0.009 8.128 0.004
-0.002 -0.003 -0.000 0.002 4.351 -0.000 0.004 8.118
-0.009 -0.013 8.116 0.009 -0.000 15.153 0.017 -0.000
-0.003 -0.003 0.009 8.128 0.004 0.017 15.176 0.007
-0.004 -0.005 -0.000 0.004 8.118 -0.000 0.007 15.156
pseudopotential strength for first ion, spin component: 2
19.690 27.480 -0.005 -0.001 -0.002 -0.009 -0.003 -0.004
27.480 38.356 -0.007 -0.002 -0.003 -0.013 -0.003 -0.005
-0.005 -0.007 4.350 0.005 -0.000 8.116 0.009 -0.000
-0.001 -0.002 0.005 4.356 0.002 0.009 8.128 0.004
-0.002 -0.003 -0.000 0.002 4.351 -0.000 0.004 8.118
-0.009 -0.013 8.116 0.009 -0.000 15.153 0.017 -0.000
-0.003 -0.003 0.009 8.128 0.004 0.017 15.176 0.007
-0.004 -0.005 -0.000 0.004 8.118 -0.000 0.007 15.156
total augmentation occupancy for first ion, spin component: 1
9.561 -4.807 -1.180 0.682 -0.341 0.493 -0.286 0.139
-4.807 2.627 0.853 -0.459 0.246 -0.328 0.182 -0.092
-1.180 0.853 4.799 -1.416 -0.590 -1.452 0.482 0.240
0.682 -0.459 -1.416 2.357 -0.650 0.483 -0.594 0.224
-0.341 0.246 -0.590 -0.650 6.291 0.240 0.223 -2.070
0.493 -0.328 -1.452 0.483 0.240 0.465 -0.166 -0.092
-0.286 0.182 0.482 -0.594 0.223 -0.166 0.163 -0.078
0.139 -0.092 0.240 0.224 -2.070 -0.092 -0.078 0.708
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
------------------------ 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 1599.19289 2479.71644 562.00067 112.90043 -717.56860 -467.12064
Hartree 2060.28838 3002.17477 1501.71270 69.69096 -564.69128 -380.21918
E(xc) -214.95097 -214.83094 -215.86998 0.20818 -0.35546 0.01386
Local -4214.26209 -6044.37784 -2643.68008 -175.12702 1279.23964 845.40059
n-local -88.01108 -92.00324 -100.63357 0.71534 -4.52136 -4.13629
augment 13.30699 14.60143 16.52461 -0.28618 0.74038 0.88574
Kinetic 841.88779 851.94258 875.09829 -8.40098 8.86184 4.97507
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.6039429 -1.8326599 -3.9032088 -0.2992597 1.7051631 -0.2008532
in kB -0.2141501 -0.2446872 -0.5211360 -0.0399556 0.2276645 -0.0268169
external PRESSURE = -0.3266578 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
-----------------------------------------------------------------------------------------------
-.235E+02 -.183E+02 0.408E+02 0.239E+02 0.194E+02 -.399E+02 -.172E+00 -.105E+01 -.795E+00 0.172E-02 -.493E-02 0.283E-02
-.251E+01 -.322E+02 0.119E+03 0.304E+01 0.281E+02 -.118E+03 -.988E+00 0.329E+01 -.198E+01 0.706E-03 0.137E-02 0.117E-02
-.691E+02 -.209E+03 -.256E+01 0.698E+02 0.210E+03 0.274E+01 -.156E+00 -.472E+00 0.242E+00 -.323E-02 -.200E-02 -.177E-02
0.152E+03 0.158E+03 -.104E+03 -.157E+03 -.160E+03 0.106E+03 0.564E+01 0.187E+01 -.234E+01 0.859E-02 -.106E-02 -.210E-02
-.231E+03 -.474E+02 0.407E+02 0.236E+03 0.514E+02 -.426E+02 -.496E+01 -.392E+01 0.194E+01 -.247E-02 -.816E-02 0.188E-02
0.181E+03 -.167E+03 -.157E+02 -.184E+03 0.173E+03 0.156E+02 0.291E+01 -.609E+01 0.214E+00 0.937E-03 -.116E-02 0.632E-03
0.249E+02 -.144E+02 0.819E+02 -.273E+02 0.144E+02 -.867E+02 0.248E+01 -.295E+00 0.480E+01 0.105E-03 0.104E-03 -.171E-03
-.534E+01 -.725E+02 0.387E+02 0.503E+01 0.769E+02 -.419E+02 0.331E+00 -.441E+01 0.338E+01 -.450E-03 -.275E-03 -.219E-03
-.359E+02 -.439E+02 -.537E+02 0.383E+02 0.447E+02 0.583E+02 -.248E+01 -.818E+00 -.486E+01 -.459E-03 -.393E-03 0.202E-03
0.803E+01 0.779E+02 -.402E+02 -.707E+01 -.831E+02 0.425E+02 -.828E+00 0.505E+01 -.241E+01 0.156E-02 0.537E-03 -.740E-03
0.424E+02 -.116E+02 -.724E+02 -.444E+02 0.154E+02 0.768E+02 0.182E+01 -.362E+01 -.408E+01 0.167E-02 -.278E-03 -.521E-03
0.707E+02 0.370E+02 0.322E+02 -.748E+02 -.374E+02 -.361E+02 0.410E+01 0.337E+00 0.383E+01 0.175E-02 -.168E-03 -.417E-04
-.829E+02 0.319E+02 0.295E+01 0.873E+02 -.351E+02 -.284E+01 -.463E+01 0.308E+01 -.165E+00 -.104E-02 -.122E-02 0.308E-03
-.361E+02 -.265E+02 0.690E+02 0.356E+02 0.289E+02 -.740E+02 0.497E+00 -.242E+01 0.503E+01 -.382E-03 -.971E-03 -.137E-03
-.474E+02 -.496E+02 -.467E+02 0.481E+02 0.538E+02 0.506E+02 -.461E+00 -.401E+01 -.397E+01 -.569E-03 -.102E-02 0.622E-03
0.890E+02 -.807E+01 -.685E+00 -.942E+02 0.713E+01 0.651E+00 0.538E+01 0.107E+01 -.596E-02 0.416E-03 -.625E-04 -.787E-04
0.140E+02 -.533E+02 -.657E+02 -.128E+02 0.561E+02 0.706E+02 -.136E+01 -.242E+01 -.487E+01 0.428E-03 -.182E-03 0.243E-03
0.245E+02 -.613E+02 0.476E+02 -.233E+02 0.646E+02 -.516E+02 -.129E+01 -.340E+01 0.419E+01 0.177E-03 0.113E-03 -.131E-03
-.892E+02 0.233E+03 -.517E+02 0.120E+03 -.250E+03 0.514E+02 -.304E+02 0.175E+02 -.783E-01 -.651E-03 -.723E-03 -.408E-03
-.160E+03 0.176E+03 -.147E+02 0.158E+03 -.209E+03 0.248E+02 0.129E+01 0.331E+02 -.101E+02 0.270E-02 -.483E-02 0.750E-02
0.190E+03 0.393E+02 0.106E+02 -.200E+03 -.686E+02 -.655E+01 0.986E+01 0.292E+02 -.408E+01 0.895E-03 -.136E-02 0.813E-02
-----------------------------------------------------------------------------------------------
0.134E+02 -.614E+02 0.161E+02 0.000E+00 -.853E-13 -.178E-13 -.134E+02 0.615E+02 -.161E+02 0.124E-01 -.267E-01 0.172E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.33491 9.78113 10.13984 0.193063 0.033229 0.127906
6.59410 11.47472 9.18091 -0.457468 -0.829913 -0.394004
7.07809 12.64546 9.57571 0.491230 0.545030 0.417999
4.77984 7.84689 11.40205 0.089264 0.053343 -0.062978
9.06291 10.14652 9.77851 0.327870 0.027303 0.091720
4.03655 11.42554 10.36364 -0.448703 0.086978 0.135969
6.08309 11.52169 8.20369 0.066142 -0.247504 0.003223
7.01250 13.52032 8.91477 0.020619 0.008789 0.168217
7.57214 12.80483 10.54754 -0.081531 0.007506 -0.222638
4.94581 6.86500 11.86338 0.134556 -0.153606 -0.092728
4.43829 8.52867 12.18131 -0.183069 0.198375 0.240950
3.98341 7.77005 10.64808 0.018820 -0.054837 -0.082901
9.97860 9.52927 9.80879 -0.156789 -0.036346 -0.059245
8.96546 10.61379 8.78515 0.084369 -0.017617 0.065234
9.15224 10.92668 10.54290 0.290678 0.268274 -0.070269
2.94804 11.20911 10.36227 0.225879 0.133298 -0.040850
4.30135 11.90840 11.31599 -0.171488 0.371156 -0.063446
4.29053 12.09540 9.52079 -0.127306 -0.106959 0.194999
6.01776 8.29122 10.85298 0.203630 -0.046685 -0.397928
7.96133 9.32567 10.10691 -0.521553 -0.120826 0.076207
4.70485 10.18499 10.32578 0.001786 -0.118989 -0.035438
-----------------------------------------------------------------------------------
total drift: 0.013566 0.017980 0.005768
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -113.8988886838 eV
energy without entropy= -113.9246727445 energy(sigma->0) = -113.90748337
d Force = 0.6013497E-02[ 0.165E-03, 0.119E-01] d Energy = 0.6113801E-02-0.100E-03
d Force =-0.1973763E+01[-0.195E+01,-0.200E+01] d Ewald =-0.1973777E+01 0.131E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2313866E-01 (-0.2293865E+00)
number of electron 54.0000021 magnetization 0.0000004
augmentation part 2.4684258 magnetization -0.0000003
free energy = -0.113922018143E+03 energy without entropy= -0.113947471442E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3722882E-02 (-0.5126408E-02)
number of electron 54.0000021 magnetization 0.0000005
augmentation part 2.4684411 magnetization -0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9961
0.9961
free energy = -0.113925741025E+03 energy without entropy= -0.113951263685E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.1844264E-03 (-0.1830682E-03)
number of electron 54.0000021 magnetization 0.0000005
augmentation part 2.4680007 magnetization -0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4722
0.9808 1.9635
free energy = -0.113925556599E+03 energy without entropy= -0.113951301936E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1560633E-03 (-0.7427610E-04)
number of electron 54.0000021 magnetization 0.0000006
augmentation part 2.4683801 magnetization -0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4785
2.2974 1.0691 1.0691
free energy = -0.113925712662E+03 energy without entropy= -0.113951441718E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2876761E-04 (-0.1813281E-04)
number of electron 54.0000021 magnetization 0.0000007
augmentation part 2.4683039 magnetization -0.0000005
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3835
2.4451 0.8310 1.1290 1.1290
free energy = -0.113925741430E+03 energy without entropy= -0.113951389950E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8934916E-05 (-0.1580535E-05)
number of electron 54.0000021 magnetization 0.0000007
augmentation part 2.4683039 magnetization -0.0000005
free energy = -0.113925750365E+03 energy without entropy= -0.113951407188E+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 -94.4663 2 -58.5731 3 -58.7031 4 -59.0447 5 -59.3406
6 -59.5271 7 -42.0360 8 -42.0097 9 -42.0325 10 -41.4308
11 -41.3760 12 -41.3732 13 -41.6607 14 -41.6523 15 -41.7212
16 -41.7857 17 -41.8806 18 -41.8108 19 -79.9258 20 -80.2372
21 -80.4084
E-fermi : -5.7842 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 -25.4569 1.00000
2 -24.9011 1.00000
3 -24.2888 1.00000
4 -18.7865 1.00000
5 -17.0807 1.00000
6 -16.6563 1.00000
7 -16.0227 1.00000
8 -14.1389 1.00000
9 -12.8818 1.00000
10 -12.0172 1.00000
11 -11.6056 1.00000
12 -11.1019 1.00000
13 -10.9526 1.00000
14 -10.7448 1.00000
15 -10.5825 1.00000
16 -10.2454 1.00000
17 -10.0383 1.00000
18 -9.7564 1.00000
19 -9.6775 1.00000
20 -8.4534 1.00000
21 -7.4545 1.00000
22 -7.1102 1.00000
23 -6.8333 1.00000
24 -6.6145 1.00000
25 -6.5067 1.00000
26 -6.0431 1.03478
27 -5.9274 0.96522
28 -1.7007 -0.00000
29 -1.4207 -0.00000
30 -1.0408 -0.00000
31 -0.3777 0.00000
32 -0.1642 0.00000
33 -0.0674 0.00000
34 0.0824 0.00000
35 0.1202 0.00000
36 0.2073 0.00000
37 0.2685 0.00000
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48 0.6302 0.00000
49 0.6608 0.00000
50 0.6657 0.00000
51 0.6952 0.00000
52 0.7291 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 -24.9011 1.00000
3 -24.2888 1.00000
4 -18.7865 1.00000
5 -17.0807 1.00000
6 -16.6563 1.00000
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9 -12.8818 1.00000
10 -12.0172 1.00000
11 -11.6056 1.00000
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16 -10.2454 1.00000
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18 -9.7564 1.00000
19 -9.6775 1.00000
20 -8.4534 1.00000
21 -7.4545 1.00000
22 -7.1102 1.00000
23 -6.8333 1.00000
24 -6.6145 1.00000
25 -6.5067 1.00000
26 -6.0431 1.03478
27 -5.9274 0.96522
28 -1.7007 -0.00000
29 -1.4207 -0.00000
30 -1.0408 -0.00000
31 -0.3777 0.00000
32 -0.1642 0.00000
33 -0.0675 0.00000
34 0.0824 0.00000
35 0.1202 0.00000
36 0.2072 0.00000
37 0.2685 0.00000
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39 0.3806 0.00000
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47 0.5931 0.00000
48 0.6302 0.00000
49 0.6608 0.00000
50 0.6656 0.00000
51 0.6952 0.00000
52 0.7291 0.00000
--------------------------------------------------------------------------------------------------------
soft 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 27.480 -0.005 -0.001 -0.002 -0.009 -0.001 -0.003
27.480 38.355 -0.007 -0.001 -0.002 -0.013 -0.001 -0.005
-0.005 -0.007 4.350 0.005 -0.000 8.117 0.009 -0.000
-0.001 -0.001 0.005 4.357 0.002 0.009 8.129 0.004
-0.002 -0.002 -0.000 0.002 4.351 -0.000 0.004 8.118
-0.009 -0.013 8.117 0.009 -0.000 15.154 0.017 -0.000
-0.001 -0.001 0.009 8.129 0.004 0.017 15.176 0.007
-0.003 -0.005 -0.000 0.004 8.118 -0.000 0.007 15.157
pseudopotential strength for first ion, spin component: 2
19.690 27.480 -0.005 -0.001 -0.002 -0.009 -0.001 -0.003
27.480 38.355 -0.007 -0.001 -0.002 -0.013 -0.001 -0.005
-0.005 -0.007 4.350 0.005 -0.000 8.117 0.009 -0.000
-0.001 -0.001 0.005 4.357 0.002 0.009 8.129 0.004
-0.002 -0.002 -0.000 0.002 4.351 -0.000 0.004 8.118
-0.009 -0.013 8.117 0.009 -0.000 15.154 0.017 -0.000
-0.001 -0.001 0.009 8.129 0.004 0.017 15.176 0.007
-0.003 -0.005 -0.000 0.004 8.118 -0.000 0.007 15.157
total augmentation occupancy for first ion, spin component: 1
9.640 -4.854 -1.248 0.677 -0.334 0.519 -0.284 0.136
-4.854 2.653 0.895 -0.457 0.241 -0.344 0.181 -0.090
-1.248 0.895 4.854 -1.429 -0.577 -1.474 0.486 0.234
0.677 -0.457 -1.429 2.369 -0.655 0.488 -0.598 0.226
-0.334 0.241 -0.577 -0.655 6.321 0.234 0.226 -2.082
0.519 -0.344 -1.474 0.488 0.234 0.474 -0.168 -0.090
-0.284 0.181 0.486 -0.598 0.226 -0.168 0.164 -0.079
0.136 -0.090 0.234 0.226 -2.082 -0.090 -0.079 0.713
total augmentation occupancy for first ion, spin component: 2
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-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
------------------------ 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 1600.53618 2478.20471 561.47922 112.12550 -717.44434 -467.87377
Hartree 2060.92688 3001.62613 1500.96368 68.72177 -563.70139 -380.13277
E(xc) -214.95328 -214.83133 -215.86230 0.20996 -0.35452 0.01005
Local -4216.05920 -6042.68540 -2642.30851 -173.40356 1277.89770 845.84872
n-local -88.00421 -91.93735 -100.62904 0.73868 -4.51761 -4.15328
augment 13.32756 14.62352 16.54013 -0.29316 0.73866 0.89370
Kinetic 841.96567 851.78011 874.95528 -8.56600 8.71471 5.11508
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.3162572 -2.2754717 -3.9174026 -0.4668203 1.3332185 -0.2922666
in kB -0.1757398 -0.3038091 -0.5230311 -0.0623274 0.1780044 -0.0390219
external PRESSURE = -0.3341933 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
-----------------------------------------------------------------------------------------------
-.240E+02 -.205E+02 0.391E+02 0.243E+02 0.215E+02 -.384E+02 -.137E+00 -.826E+00 -.752E+00 0.459E-02 -.600E-02 0.391E-02
-.243E+01 -.333E+02 0.120E+03 0.306E+01 0.295E+02 -.118E+03 -.892E+00 0.340E+01 -.195E+01 0.551E-03 -.658E-02 -.578E-03
-.684E+02 -.208E+03 -.207E+01 0.689E+02 0.208E+03 0.210E+01 -.234E+00 -.654E+00 0.179E+00 0.318E-02 0.499E-02 0.363E-02
0.152E+03 0.160E+03 -.105E+03 -.158E+03 -.161E+03 0.107E+03 0.561E+01 0.190E+01 -.235E+01 0.798E-02 -.343E-02 -.120E-02
-.230E+03 -.471E+02 0.406E+02 0.235E+03 0.510E+02 -.425E+02 -.505E+01 -.386E+01 0.195E+01 0.627E-02 -.109E-01 0.363E-02
0.180E+03 -.167E+03 -.156E+02 -.184E+03 0.173E+03 0.156E+02 0.293E+01 -.607E+01 0.209E+00 -.386E-02 -.263E-02 0.231E-02
0.244E+02 -.140E+02 0.820E+02 -.268E+02 0.141E+02 -.868E+02 0.243E+01 -.268E+00 0.483E+01 0.307E-03 -.676E-03 -.752E-03
-.519E+01 -.724E+02 0.387E+02 0.488E+01 0.769E+02 -.419E+02 0.350E+00 -.443E+01 0.339E+01 0.412E-03 0.716E-03 0.151E-03
-.361E+02 -.435E+02 -.537E+02 0.386E+02 0.443E+02 0.585E+02 -.252E+01 -.767E+00 -.491E+01 0.741E-03 0.961E-04 0.105E-02
0.776E+01 0.781E+02 -.400E+02 -.678E+01 -.833E+02 0.424E+02 -.839E+00 0.505E+01 -.239E+01 0.178E-02 -.227E-03 -.404E-03
0.425E+02 -.111E+02 -.725E+02 -.445E+02 0.148E+02 0.767E+02 0.184E+01 -.355E+01 -.406E+01 0.158E-02 -.681E-04 0.436E-03
0.709E+02 0.374E+02 0.320E+02 -.750E+02 -.378E+02 -.359E+02 0.412E+01 0.374E+00 0.380E+01 0.148E-02 -.671E-03 -.270E-03
-.826E+02 0.329E+02 0.296E+01 0.871E+02 -.362E+02 -.284E+01 -.460E+01 0.319E+01 -.170E+00 -.197E-03 -.119E-02 0.457E-03
-.362E+02 -.262E+02 0.690E+02 0.358E+02 0.286E+02 -.739E+02 0.468E+00 -.239E+01 0.504E+01 0.127E-02 -.148E-02 -.287E-03
-.477E+02 -.494E+02 -.463E+02 0.485E+02 0.536E+02 0.501E+02 -.513E+00 -.399E+01 -.393E+01 0.908E-03 -.991E-03 0.155E-02
0.892E+02 -.770E+01 -.547E+00 -.944E+02 0.672E+01 0.516E+00 0.540E+01 0.112E+01 0.927E-02 0.926E-03 0.290E-03 0.154E-03
0.141E+02 -.535E+02 -.655E+02 -.129E+02 0.563E+02 0.702E+02 -.134E+01 -.245E+01 -.485E+01 -.262E-03 -.356E-03 0.322E-03
0.246E+02 -.610E+02 0.478E+02 -.234E+02 0.643E+02 -.518E+02 -.126E+01 -.338E+01 0.420E+01 -.917E-03 -.133E-03 0.594E-03
-.895E+02 0.233E+03 -.493E+02 0.120E+03 -.250E+03 0.484E+02 -.304E+02 0.174E+02 0.433E+00 0.124E-02 0.260E-02 -.113E-01
-.160E+03 0.174E+03 -.156E+02 0.159E+03 -.207E+03 0.256E+02 0.131E+01 0.329E+02 -.997E+01 -.133E-02 -.558E-02 0.133E-01
0.190E+03 0.379E+02 0.934E+01 -.200E+03 -.672E+02 -.533E+01 0.992E+01 0.292E+02 -.402E+01 -.247E-02 -.272E-02 0.139E-01
-----------------------------------------------------------------------------------------------
0.134E+02 -.618E+02 0.153E+02 0.284E-13 0.171E-12 0.249E-13 -.134E+02 0.619E+02 -.153E+02 0.242E-01 -.349E-01 0.305E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.33314 9.78626 10.14760 0.167305 0.130257 -0.014117
6.59026 11.47356 9.17767 -0.262433 -0.438525 -0.253741
7.07744 12.65116 9.57631 0.277320 0.059062 0.211519
4.78663 7.84808 11.39788 -0.111441 0.019984 0.085883
9.06709 10.14446 9.78012 0.223659 0.043352 0.120257
4.03072 11.42895 10.36661 -0.387853 0.059335 0.121717
6.08930 11.51607 8.19502 0.043850 -0.222333 0.028108
7.00974 13.52520 8.91696 0.036737 0.036450 0.144708
7.57343 12.80031 10.54522 -0.061678 0.050806 -0.139670
4.95577 6.86526 11.85639 0.141663 -0.154130 -0.077627
4.43879 8.52617 12.18232 -0.138203 0.139598 0.170055
3.98627 7.76503 10.64941 0.000103 -0.041775 -0.109426
9.96987 9.51302 9.81113 -0.070787 -0.042442 -0.054036
8.97468 10.60817 8.78404 0.068102 -0.018721 0.084438
9.16703 10.92792 10.54315 0.272434 0.201097 -0.118600
2.94565 11.20550 10.36301 0.164308 0.140437 -0.022894
4.29342 11.91725 11.31764 -0.175711 0.345833 -0.087074
4.27977 12.09716 9.52021 -0.105141 -0.122905 0.207449
6.01320 8.29620 10.84641 0.362066 -0.085794 -0.400453
7.95755 9.33205 10.11191 -0.439124 -0.072761 0.106697
4.70205 10.18755 10.33199 -0.005176 -0.026826 -0.003193
-----------------------------------------------------------------------------------
total drift: 0.006745 0.019541 0.015881
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -113.9257503649 eV
energy without entropy= -113.9514071880 energy(sigma->0) = -113.93430264
d Force = 0.2686829E-01[ 0.215E-01, 0.322E-01] d Energy = 0.2686168E-01 0.661E-05
d Force = 0.6899190E+00[ 0.735E+00, 0.645E+00] d Ewald = 0.6898154E+00 0.104E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.026862 1 .order -0.026868 -0.032197 -0.021539
(g-gl).g = 0.173E+00 g.g = 0.171E+00 gl.gl = 0.110E+00
g(Force) = 0.171E+00 g(Stress)= 0.000E+00 ortho = 0.579E-03
gamma = 1.56483
trial = 0.18745
opt step = 0.56627 (harmonic = 0.56627) maximal distance =0.04468582
next E = -113.947522 (d E = -0.04863)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6329649E-02 (-0.9352604E+00)
number of electron 54.0000028 magnetization 0.0000008
augmentation part 2.4697152 magnetization -0.0000005
free energy = -0.113932071079E+03 energy without entropy= -0.113954346355E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1564538E-01 (-0.2137712E-01)
number of electron 54.0000029 magnetization 0.0000008
augmentation part 2.4708777 magnetization -0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9848
0.9848
free energy = -0.113947716463E+03 energy without entropy= -0.113968317608E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1074015E-02 (-0.6022390E-03)
number of electron 54.0000029 magnetization 0.0000009
augmentation part 2.4698266 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5710
0.9845 2.1576
free energy = -0.113946642448E+03 energy without entropy= -0.113967666986E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2557743E-03 (-0.4047837E-03)
number of electron 54.0000029 magnetization 0.0000009
augmentation part 2.4701252 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3929
2.2382 0.9702 0.9702
free energy = -0.113946898222E+03 energy without entropy= -0.113967288663E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 5) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) : 0.1439239E-03 (-0.1180635E-03)
number of electron 54.0000029 magnetization 0.0000009
augmentation part 2.4701452 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3630
2.4749 1.0777 1.0777 0.8217
free energy = -0.113946754298E+03 energy without entropy= -0.113965660547E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1014562E-03 (-0.5286822E-04)
number of electron 54.0000029 magnetization 0.0000009
augmentation part 2.4701132 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3753
2.4268 1.0444 0.9582 1.2237 1.2237
free energy = -0.113946652842E+03 energy without entropy= -0.113964451874E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 7) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.6442105E-04 (-0.9944162E-05)
number of electron 54.0000029 magnetization 0.0000009
augmentation part 2.4700894 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5431
2.9628 1.7351 1.7351 1.1047 0.8603 0.8603
free energy = -0.113946588421E+03 energy without entropy= -0.113963978700E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1518345E-03 (-0.2055381E-04)
number of electron 54.0000029 magnetization 0.0000008
augmentation part 2.4702256 magnetization 0.0000005
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6686
4.2746 2.3615 1.1830 1.1830 0.9347 0.9347 0.8086
free energy = -0.113946436587E+03 energy without entropy= -0.113962467503E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 9) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.3932492E-04 (-0.4341395E-04)
number of electron 54.0000029 magnetization 0.0000008
augmentation part 2.4703186 magnetization 0.0000006
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5361
3.7961 2.2859 1.6083 0.9467 0.9467 1.1074 0.7990 0.7990
free energy = -0.113946397262E+03 energy without entropy= -0.113961492262E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 10) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.4401370E-04 (-0.1051786E-04)
number of electron 54.0000029 magnetization 0.0000007
augmentation part 2.4703134 magnetization 0.0000006
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5221
3.7517 2.7455 1.6997 1.2636 0.8559 0.9408 0.9408 0.7505 0.7505
free energy = -0.113946441276E+03 energy without entropy= -0.113961692970E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 11) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.1819534E-04 (-0.6816072E-06)
number of electron 54.0000029 magnetization 0.0000006
augmentation part 2.4702805 magnetization 0.0000005
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6467
5.1283 2.6122 1.6970 1.6970 0.8566 0.8566 0.9706 0.8966 0.8761 0.8761
free energy = -0.113946459471E+03 energy without entropy= -0.113961605130E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 12) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.4140274E-04 (-0.1893518E-05)
number of electron 54.0000029 magnetization 0.0000005
augmentation part 2.4702943 magnetization 0.0000005
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6188
5.0509 2.6890 1.8952 1.8952 1.0961 0.9198 0.8048 0.8172 0.8172 0.9104
0.9104
free energy = -0.113946500874E+03 energy without entropy= -0.113961373859E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4918566E-04 (-0.9484449E-06)
number of electron 54.0000029 magnetization 0.0000004
augmentation part 2.4703065 magnetization 0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6790
5.7624 2.5799 2.1908 2.1908 0.8155 0.8155 1.1736 1.0015 1.0015 0.8539
0.8813 0.8813
free energy = -0.113946550059E+03 energy without entropy= -0.113961455582E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 14) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.3817224E-04 (-0.4240855E-06)
number of electron 54.0000029 magnetization 0.0000004
augmentation part 2.4703108 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7682
6.2349 3.2679 2.6707 1.9314 1.6000 0.8180 0.8180 0.9241 0.9241 1.0317
1.0317 0.9021 0.8316
free energy = -0.113946588232E+03 energy without entropy= -0.113961417283E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2787149E-04 (-0.3233371E-06)
number of electron 54.0000029 magnetization 0.0000003
augmentation part 2.4703159 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7503
6.5495 2.9197 2.9197 1.9232 1.9232 0.8210 0.8210 1.1509 1.1509 0.9125
0.9125 0.9215 0.8448 0.7334
free energy = -0.113946616103E+03 energy without entropy= -0.113961463202E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 16) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1526984E-04 (-0.1036890E-06)
number of electron 54.0000029 magnetization 0.0000002
augmentation part 2.4703084 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8213
7.1076 3.8311 2.4547 2.4547 1.8922 0.8238 0.8238 1.1803 1.1803 1.2046
0.8931 0.8931 0.8631 0.8582 0.8582
free energy = -0.113946631373E+03 energy without entropy= -0.113961460031E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 17) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1629370E-04 (-0.9145593E-07)
number of electron 54.0000029 magnetization 0.0000002
augmentation part 2.4703083 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8211
7.1937 4.2231 2.4629 2.4629 1.9508 1.4341 1.2915 1.2915 0.8221 0.8221
0.9040 0.9040 0.9592 0.8425 0.8425 0.7304
free energy = -0.113946647667E+03 energy without entropy= -0.113961480112E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 18) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6020725E-05 (-0.3057944E-07)
number of electron 54.0000029 magnetization 0.0000002
augmentation part 2.4703083 magnetization 0.0000002
free energy = -0.113946653687E+03 energy without entropy= -0.113961487522E+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 -94.4422 2 -58.4971 3 -58.6397 4 -59.1241 5 -59.3570
6 -59.4813 7 -41.9492 8 -41.9707 9 -42.0295 10 -41.4542
11 -41.4005 12 -41.4276 13 -41.6891 14 -41.6424 15 -41.7255
16 -41.7688 17 -41.8426 18 -41.7396 19 -80.1199 20 -80.2255
21 -80.3323
E-fermi : -5.7127 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 -25.5170 1.00000
2 -24.8490 1.00000
3 -24.4345 1.00000
4 -18.6160 1.00000
5 -17.1273 1.00000
6 -16.6375 1.00000
7 -16.0701 1.00000
8 -14.0898 1.00000
9 -12.9011 1.00000
10 -11.9920 1.00000
11 -11.6206 1.00000
12 -11.0500 1.00000
13 -10.9475 1.00000
14 -10.7169 1.00000
15 -10.5933 1.00000
16 -10.3309 1.00000
17 -10.0470 1.00000
18 -9.7525 1.00000
19 -9.6525 1.00000
20 -8.4571 1.00000
21 -7.4885 1.00000
22 -7.0928 1.00000
23 -6.8380 1.00000
24 -6.5620 1.00000
25 -6.4645 1.00000
26 -6.1373 1.00526
27 -5.8765 0.99474
28 -1.7082 -0.00000
29 -1.3699 -0.00000
30 -1.0209 -0.00000
31 -0.3626 0.00000
32 -0.1722 0.00000
33 -0.0638 0.00000
34 0.0967 0.00000
35 0.1266 0.00000
36 0.2118 0.00000
37 0.2845 0.00000
38 0.3045 0.00000
39 0.3992 0.00000
40 0.4420 0.00000
41 0.4579 0.00000
42 0.4704 0.00000
43 0.4994 0.00000
44 0.5133 0.00000
45 0.5308 0.00000
46 0.5578 0.00000
47 0.5976 0.00000
48 0.6342 0.00000
49 0.6655 0.00000
50 0.6769 0.00000
51 0.7089 0.00000
52 0.7444 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5170 1.00000
2 -24.8490 1.00000
3 -24.4345 1.00000
4 -18.6160 1.00000
5 -17.1273 1.00000
6 -16.6375 1.00000
7 -16.0701 1.00000
8 -14.0898 1.00000
9 -12.9011 1.00000
10 -11.9920 1.00000
11 -11.6206 1.00000
12 -11.0500 1.00000
13 -10.9475 1.00000
14 -10.7169 1.00000
15 -10.5933 1.00000
16 -10.3309 1.00000
17 -10.0470 1.00000
18 -9.7525 1.00000
19 -9.6525 1.00000
20 -8.4571 1.00000
21 -7.4885 1.00000
22 -7.0928 1.00000
23 -6.8380 1.00000
24 -6.5620 1.00000
25 -6.4645 1.00000
26 -6.1373 1.00526
27 -5.8765 0.99474
28 -1.7082 -0.00000
29 -1.3699 -0.00000
30 -1.0209 -0.00000
31 -0.3626 0.00000
32 -0.1722 0.00000
33 -0.0637 0.00000
34 0.0968 0.00000
35 0.1266 0.00000
36 0.2118 0.00000
37 0.2846 0.00000
38 0.3046 0.00000
39 0.3992 0.00000
40 0.4421 0.00000
41 0.4579 0.00000
42 0.4704 0.00000
43 0.4994 0.00000
44 0.5134 0.00000
45 0.5308 0.00000
46 0.5579 0.00000
47 0.5977 0.00000
48 0.6343 0.00000
49 0.6656 0.00000
50 0.6769 0.00000
51 0.7090 0.00000
52 0.7444 0.00000
--------------------------------------------------------------------------------------------------------
soft 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 -0.007 0.002 -0.001 -0.013 0.004 -0.003
27.477 38.352 -0.010 0.003 -0.002 -0.018 0.005 -0.004
-0.007 -0.010 4.351 0.005 -0.000 8.117 0.009 -0.000
0.002 0.003 0.005 4.357 0.002 0.009 8.129 0.004
-0.001 -0.002 -0.000 0.002 4.351 -0.000 0.004 8.118
-0.013 -0.018 8.117 0.009 -0.000 15.156 0.016 -0.000
0.004 0.005 0.009 8.129 0.004 0.016 15.177 0.007
-0.003 -0.004 -0.000 0.004 8.118 -0.000 0.007 15.157
pseudopotential strength for first ion, spin component: 2
19.689 27.477 -0.007 0.002 -0.001 -0.013 0.004 -0.003
27.477 38.352 -0.010 0.003 -0.002 -0.018 0.005 -0.004
-0.007 -0.010 4.351 0.005 -0.000 8.117 0.009 -0.000
0.002 0.003 0.005 4.357 0.002 0.009 8.129 0.004
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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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 1602.85037 2475.30469 560.39147 110.52945 -716.96029 -469.37202
Hartree 2062.31944 3000.51135 1499.01339 66.22066 -562.00691 -379.78480
E(xc) -214.95238 -214.82742 -215.84687 0.21342 -0.35977 0.00114
Local -4219.76271 -6039.48802 -2638.60819 -169.05925 1276.08843 846.59352
n-local -88.04408 -91.86248 -100.48403 0.81807 -4.24796 -4.15557
augment 13.40065 14.68113 16.51504 -0.32466 0.63884 0.89944
Kinetic 842.28418 851.84848 874.07408 -9.12885 7.32823 5.35139
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.9603731 -2.8881275 -4.0009715 -0.7311659 0.4805800 -0.4668924
in kB -0.1282240 -0.3856077 -0.5341888 -0.0976215 0.0641645 -0.0623370
external PRESSURE = -0.3493402 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
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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
-----------------------------------------------------------------------------------------------
-.247E+02 -.245E+02 0.354E+02 0.250E+02 0.257E+02 -.353E+02 -.109E+00 -.556E+00 -.594E+00 -.496E-04 0.158E-03 -.490E-04
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0.179E+03 -.166E+03 -.155E+02 -.182E+03 0.172E+03 0.154E+02 0.298E+01 -.602E+01 0.209E+00 0.170E-03 -.185E-03 -.214E-04
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0.190E+03 0.352E+02 0.680E+01 -.200E+03 -.642E+02 -.286E+01 0.101E+02 0.290E+02 -.384E+01 0.142E-03 -.510E-04 -.112E-03
-----------------------------------------------------------------------------------------------
0.137E+02 -.623E+02 0.137E+02 -.568E-13 -.568E-13 -.444E-15 -.137E+02 0.623E+02 -.137E+02 -.126E-03 -.736E-03 0.283E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.32956 9.79662 10.16328 0.125393 0.626615 -0.472263
6.58251 11.47121 9.17111 0.091677 0.217896 0.028535
7.07612 12.66268 9.57751 -0.124418 -0.813550 -0.210222
4.80036 7.85047 11.38944 -0.512048 -0.129664 0.376246
9.07552 10.14029 9.78338 0.021329 0.044463 0.144679
4.01895 11.43586 10.37262 -0.264392 0.007111 0.066107
6.10184 11.50472 8.17750 0.006218 -0.152987 0.086552
7.00415 13.53505 8.92139 0.070740 0.100409 0.105308
7.57604 12.79119 10.54051 -0.019988 0.132415 0.029164
4.97591 6.86577 11.84227 0.163872 -0.147184 -0.042359
4.43981 8.52113 12.18434 -0.048198 0.047195 0.021032
3.99206 7.75488 10.65211 -0.038337 0.006599 -0.150093
9.95222 9.48020 9.81585 0.078287 -0.039487 -0.031921
8.99333 10.59683 8.78181 0.026646 -0.006885 0.134295
9.19692 10.93041 10.54364 0.223196 0.063093 -0.212707
2.94082 11.19822 10.36450 0.045195 0.157679 0.022252
4.27741 11.93512 11.32098 -0.188520 0.289429 -0.135388
4.25801 12.10073 9.51905 -0.058290 -0.155808 0.245634
6.00397 8.30625 10.83313 0.645686 -0.252638 -0.343278
7.94990 9.34496 10.12201 -0.255087 -0.069329 0.236104
4.69638 10.19274 10.34452 0.011041 0.074626 0.102323
-----------------------------------------------------------------------------------
total drift: 0.002033 0.018599 0.010815
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -113.9466536873 eV
energy without entropy= -113.9614875216 energy(sigma->0) = -113.95159830
d Force = 0.2117826E-01[-0.117E-02, 0.435E-01] d Energy = 0.2090332E-01 0.275E-03
d Force = 0.1674300E+01[ 0.186E+01, 0.149E+01] d Ewald = 0.1673511E+01 0.788E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2680869E-01 (-0.4027508E+00)
number of electron 54.0000012 magnetization 0.0000002
augmentation part 2.4673479 magnetization 0.0000002
free energy = -0.113973456359E+03 energy without entropy= -0.113989054095E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6279104E-02 (-0.8426879E-02)
number of electron 54.0000012 magnetization 0.0000002
augmentation part 2.4655821 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9692
0.9692
free energy = -0.113979735464E+03 energy without entropy= -0.113995400475E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.3082787E-03 (-0.2016706E-03)
number of electron 54.0000012 magnetization 0.0000001
augmentation part 2.4662913 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6170
0.9889 2.2452
free energy = -0.113979427185E+03 energy without entropy= -0.113995398750E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2218412E-03 (-0.1627989E-03)
number of electron 54.0000012 magnetization 0.0000001
augmentation part 2.4661024 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4130
2.3188 0.9601 0.9601
free energy = -0.113979649026E+03 energy without entropy= -0.113996357603E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1218416E-04 (-0.3751439E-04)
number of electron 54.0000012 magnetization 0.0000001
augmentation part 2.4660143 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3463
2.4092 1.0915 1.0915 0.7928
free energy = -0.113979661210E+03 energy without entropy= -0.113996520782E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.7319907E-05 (-0.5076440E-05)
number of electron 54.0000012 magnetization 0.0000001
augmentation part 2.4660143 magnetization 0.0000001
free energy = -0.113979653890E+03 energy without entropy= -0.113996563323E+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 -94.4082 2 -58.5120 3 -58.6650 4 -59.0948 5 -59.3735
6 -59.4744 7 -41.9680 8 -41.9415 9 -42.0362 10 -41.4394
11 -41.3867 12 -41.4084 13 -41.7051 14 -41.6577 15 -41.7447
16 -41.8287 17 -41.8426 18 -41.7574 19 -80.0362 20 -80.2243
21 -80.3241
E-fermi : -5.7250 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
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2 -24.8143 1.00000
3 -24.3434 1.00000
4 -18.6450 1.00000
5 -17.1184 1.00000
6 -16.6522 1.00000
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8 -14.1005 1.00000
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12 -11.0316 1.00000
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24 -6.5492 1.00000
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26 -6.1139 1.00953
27 -5.8853 0.99047
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spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.8143 1.00000
3 -24.3434 1.00000
4 -18.6450 1.00000
5 -17.1184 1.00000
6 -16.6522 1.00000
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48 0.6243 0.00000
49 0.6502 0.00000
50 0.6711 0.00000
51 0.7013 0.00000
52 0.7525 0.00000
--------------------------------------------------------------------------------------------------------
soft 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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27.473 38.346 -0.008 0.003 -0.002 -0.015 0.006 -0.004
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0.005 0.006 0.009 8.128 0.004 0.016 15.176 0.007
-0.003 -0.004 -0.000 0.004 8.118 -0.000 0.007 15.156
pseudopotential strength for first ion, spin component: 2
19.686 27.473 -0.006 0.002 -0.001 -0.011 0.005 -0.003
27.473 38.346 -0.008 0.003 -0.002 -0.015 0.006 -0.004
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000
------------------------ 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 1603.52111 2473.60745 558.04114 107.34836 -713.23293 -468.69883
Hartree 2063.47061 2998.75252 1497.05507 64.49420 -560.12825 -379.76284
E(xc) -214.93526 -214.79031 -215.80881 0.21426 -0.35020 0.00124
Local -4221.65890 -6035.94322 -2634.51625 -164.37185 1270.76803 845.94332
n-local -87.79733 -91.69652 -100.38348 0.75684 -4.29858 -4.16472
augment 13.35622 14.64863 16.49776 -0.30783 0.64935 0.90812
Kinetic 842.21608 851.34452 874.08145 -8.92816 7.10811 5.42423
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.8833111 -3.1327856 -4.0889729 -0.7941814 0.5155274 -0.3494873
in kB -0.1179351 -0.4182732 -0.5459383 -0.1060349 0.0688305 -0.0466617
external PRESSURE = -0.3607155 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
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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
-----------------------------------------------------------------------------------------------
-.235E+02 -.266E+02 0.335E+02 0.238E+02 0.276E+02 -.336E+02 -.381E+00 -.573E+00 -.343E+00 0.374E-02 0.199E-01 -.742E-02
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-.485E+01 -.724E+02 0.379E+02 0.456E+01 0.768E+02 -.411E+02 0.385E+00 -.445E+01 0.332E+01 0.221E-03 0.142E-03 -.211E-03
-.368E+02 -.427E+02 -.536E+02 0.394E+02 0.435E+02 0.586E+02 -.262E+01 -.663E+00 -.495E+01 0.362E-03 0.766E-03 -.260E-03
0.649E+01 0.787E+02 -.394E+02 -.542E+01 -.839E+02 0.417E+02 -.935E+00 0.507E+01 -.230E+01 0.990E-05 -.194E-02 0.100E-02
0.426E+02 -.990E+01 -.725E+02 -.445E+02 0.133E+02 0.765E+02 0.188E+01 -.339E+01 -.400E+01 -.155E-02 0.281E-02 0.153E-02
0.710E+02 0.383E+02 0.315E+02 -.753E+02 -.388E+02 -.354E+02 0.417E+01 0.485E+00 0.375E+01 -.210E-02 0.958E-03 -.154E-02
-.813E+02 0.361E+02 0.310E+01 0.859E+02 -.397E+02 -.295E+01 -.446E+01 0.353E+01 -.168E+00 0.166E-02 0.135E-02 -.671E-03
-.366E+02 -.253E+02 0.689E+02 0.363E+02 0.276E+02 -.738E+02 0.372E+00 -.231E+01 0.506E+01 0.123E-02 0.184E-02 -.151E-02
-.490E+02 -.491E+02 -.449E+02 0.499E+02 0.531E+02 0.485E+02 -.699E+00 -.398E+01 -.380E+01 0.153E-02 0.230E-02 0.309E-04
0.897E+02 -.647E+01 -.722E-01 -.953E+02 0.531E+01 0.501E-01 0.552E+01 0.129E+01 0.657E-01 0.123E-02 0.236E-02 -.511E-03
0.143E+02 -.542E+02 -.645E+02 -.132E+02 0.570E+02 0.691E+02 -.130E+01 -.254E+01 -.477E+01 -.419E-03 0.168E-02 -.114E-02
0.249E+02 -.604E+02 0.484E+02 -.237E+02 0.636E+02 -.524E+02 -.118E+01 -.335E+01 0.426E+01 -.626E-05 0.118E-02 0.824E-04
-.876E+02 0.234E+03 -.410E+02 0.118E+03 -.252E+03 0.387E+02 -.304E+02 0.173E+02 0.203E+01 0.159E-01 0.180E-01 -.284E-01
-.162E+03 0.166E+03 -.187E+02 0.161E+03 -.199E+03 0.288E+02 0.122E+01 0.324E+02 -.987E+01 -.752E-02 0.202E-01 0.148E-01
0.190E+03 0.342E+02 0.428E+01 -.200E+03 -.632E+02 -.258E+00 0.101E+02 0.292E+02 -.391E+01 -.493E-02 0.255E-01 0.607E-02
-----------------------------------------------------------------------------------------------
0.138E+02 -.631E+02 0.129E+02 0.568E-13 -.284E-13 0.404E-13 -.138E+02 0.630E+02 -.129E+02 0.196E-01 0.116E+00 -.313E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.32901 9.81080 10.16669 -0.030939 0.392553 -0.432893
6.57902 11.47256 9.16754 0.069785 0.110796 -0.045584
7.07375 12.65926 9.57556 -0.065541 -0.508978 -0.226469
4.80209 7.85026 11.38916 -0.334712 -0.098662 0.242553
9.08086 10.13836 9.78718 -0.099981 -0.059778 0.137036
4.00852 11.44009 10.37706 -0.042633 -0.028275 0.084637
6.10945 11.49596 8.16810 -0.019342 -0.116183 0.113419
7.00170 13.54224 8.92538 0.090566 -0.045384 0.162061
7.57735 12.78739 10.53806 -0.060154 0.110915 0.015325
4.99006 6.86421 11.83326 0.139082 -0.136894 -0.007607
4.43981 8.51871 12.18582 -0.008907 0.029062 -0.000130
3.99505 7.74888 10.65183 -0.061095 0.015167 -0.144262
9.94263 9.46001 9.81828 0.114793 -0.016270 -0.017780
9.00485 10.58993 8.78218 -0.001056 -0.020580 0.152118
9.21768 10.93271 10.54124 0.186145 0.008707 -0.205350
2.93849 11.19585 10.36568 -0.144779 0.125016 0.041719
4.26541 11.94952 11.32127 -0.197388 0.243348 -0.144330
4.24422 12.10090 9.52147 -0.031530 -0.131810 0.194775
6.00664 8.30908 10.82081 0.431836 -0.235198 -0.240620
7.94208 9.35182 10.13107 0.063995 0.143127 0.196220
4.69313 10.19679 10.35334 0.001855 0.219320 0.125161
-----------------------------------------------------------------------------------
total drift: -0.005511 0.011626 0.028689
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -113.9796538904 eV
energy without entropy= -113.9965633235 energy(sigma->0) = -113.98529037
d Force = 0.3310993E-01[ 0.263E-01, 0.400E-01] d Energy = 0.3300020E-01 0.110E-03
d Force = 0.3376757E+01[ 0.348E+01, 0.328E+01] d Ewald = 0.3376909E+01-0.152E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.033000 1 .order -0.033110 -0.039969 -0.026251
(g-gl).g = 0.147E+00 g.g = 0.155E+00 gl.gl = 0.171E+00
g(Force) = 0.155E+00 g(Stress)= 0.000E+00 ortho =-0.310E-02
gamma = 0.86318
trial = 0.26321
opt step = 0.86070 (harmonic = 0.76692) maximal distance =0.06789517
next E = -114.008166 (d E = -0.06151)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.9511523E-02 (-0.2071703E+01)
number of electron 53.9999984 magnetization 0.0000001
augmentation part 2.4577802 magnetization 0.0000001
free energy = -0.113970149688E+03 energy without entropy= -0.113988521390E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3370698E-01 (-0.4447923E-01)
number of electron 53.9999984 magnetization 0.0000001
augmentation part 2.4557113 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9553
0.9553
free energy = -0.114003856664E+03 energy without entropy= -0.114022236297E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.1795209E-02 (-0.1044254E-02)
number of electron 53.9999984 magnetization 0.0000001
augmentation part 2.4562283 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6231
0.9883 2.2579
free energy = -0.114002061455E+03 energy without entropy= -0.114021240406E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6744190E-03 (-0.9278963E-03)
number of electron 53.9999984 magnetization 0.0000001
augmentation part 2.4552702 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4012
2.3109 0.9463 0.9463
free energy = -0.114002735874E+03 energy without entropy= -0.114023610064E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.6649415E-04 (-0.1927753E-03)
number of electron 53.9999984 magnetization 0.0000001
augmentation part 2.4553607 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3573
2.4050 1.1103 1.1103 0.8036
free energy = -0.114002802368E+03 energy without entropy= -0.114023830997E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.3577671E-05 (-0.3904385E-04)
number of electron 53.9999983 magnetization 0.0000001
augmentation part 2.4556618 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2896
2.3884 1.1024 1.1024 0.9275 0.9275
free energy = -0.114002798791E+03 energy without entropy= -0.114023859357E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1679178E-04 (-0.5814920E-05)
number of electron 53.9999983 magnetization 0.0000000
augmentation part 2.4555287 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4130
2.6112 2.0151 1.0451 0.8501 0.9782 0.9782
free energy = -0.114002815583E+03 energy without entropy= -0.114024105842E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5396826E-04 (-0.4947876E-05)
number of electron 53.9999983 magnetization 0.0000000
augmentation part 2.4555332 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3994
2.7021 2.1052 0.9867 0.9867 1.0585 1.0585 0.8985
free energy = -0.114002869551E+03 energy without entropy= -0.114024476499E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4719921E-04 (-0.1935002E-05)
number of electron 53.9999983 magnetization 0.0000000
augmentation part 2.4554676 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4368
2.9206 2.3225 1.3596 1.3596 0.9855 0.9855 0.8228 0.7382
free energy = -0.114002916750E+03 energy without entropy= -0.114024639895E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 10) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.6172464E-04 (-0.7541495E-06)
number of electron 53.9999983 magnetization 0.0000000
augmentation part 2.4554754 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5380
3.8425 2.4711 1.4940 1.4940 0.9634 0.9634 0.9082 0.9082 0.7978
free energy = -0.114002978475E+03 energy without entropy= -0.114024812799E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5940316E-04 (-0.8989431E-06)
number of electron 53.9999983 magnetization 0.0000000
augmentation part 2.4554755 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6541
4.9052 2.5154 1.7025 1.7025 0.9788 0.9788 1.0682 1.0682 0.8107 0.8107
free energy = -0.114003037878E+03 energy without entropy= -0.114024990915E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 12) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.6202225E-04 (-0.7453478E-06)
number of electron 53.9999983 magnetization 0.0000000
augmentation part 2.4554569 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6470
4.9545 2.5716 1.6116 1.5475 1.5475 0.9833 0.9833 1.3245 0.9201 0.8366
0.8366
free energy = -0.114003099900E+03 energy without entropy= -0.114025131133E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2866693E-04 (-0.2178465E-06)
number of electron 53.9999983 magnetization 0.0000000
augmentation part 2.4554523 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6014
4.9642 2.5896 1.7739 1.7739 1.6658 0.9791 0.9791 1.2482 0.9398 0.8476
0.8476 0.6083
free energy = -0.114003128567E+03 energy without entropy= -0.114025154483E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1728340E-04 (-0.8321900E-07)
number of electron 53.9999983 magnetization 0.0000000
augmentation part 2.4554526 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6464
5.4455 2.5795 2.2577 1.9757 0.9898 0.9898 1.3400 1.2085 1.2085 0.9547
0.9547 0.7495 0.7495
free energy = -0.114003145850E+03 energy without entropy= -0.114025171830E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 15) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2560491E-04 (-0.1326508E-06)
number of electron 53.9999983 magnetization 0.0000000
augmentation part 2.4554586 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7236
6.3656 3.2347 2.5295 1.6125 1.6125 1.3208 1.3208 0.9871 0.9871 0.9572
0.9572 0.8490 0.7662 0.6295
free energy = -0.114003171455E+03 energy without entropy= -0.114025206290E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 16) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7539874E-05 (-0.4312818E-07)
number of electron 53.9999983 magnetization 0.0000000
augmentation part 2.4554586 magnetization -0.0000000
free energy = -0.114003178995E+03 energy without entropy= -0.114025215451E+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 -94.3310 2 -58.5415 3 -58.7193 4 -59.0156 5 -59.4205
6 -59.4553 7 -42.0039 8 -41.8768 9 -42.0550 10 -41.3777
11 -41.3242 12 -41.3501 13 -41.7381 14 -41.7024 15 -41.7895
16 -41.9628 17 -41.8356 18 -41.7921 19 -79.8470 20 -80.2238
21 -80.2949
E-fermi : -5.7310 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 -25.3235 1.00000
2 -24.7334 1.00000
3 -24.1176 1.00000
4 -18.7115 1.00000
5 -17.0968 1.00000
6 -16.6816 1.00000
7 -16.0092 1.00000
8 -14.1213 1.00000
9 -12.8206 1.00000
10 -11.9365 1.00000
11 -11.5522 1.00000
12 -10.9859 1.00000
13 -10.8988 1.00000
14 -10.6515 1.00000
15 -10.5686 1.00000
16 -10.1823 1.00000
17 -9.9282 1.00000
18 -9.7899 1.00000
19 -9.5582 1.00000
20 -8.4994 1.00000
21 -7.5164 1.00000
22 -7.1584 1.00000
23 -6.8093 1.00000
24 -6.5563 1.00000
25 -6.4815 1.00000
26 -6.0535 1.02250
27 -5.8820 0.97750
28 -1.7105 -0.00000
29 -1.2946 -0.00000
30 -0.9283 -0.00000
31 -0.3862 0.00000
32 -0.1899 0.00000
33 -0.0696 0.00000
34 0.0823 0.00000
35 0.1234 0.00000
36 0.2043 0.00000
37 0.2832 0.00000
38 0.3055 0.00000
39 0.3794 0.00000
40 0.4459 0.00000
41 0.4486 0.00000
42 0.4708 0.00000
43 0.4877 0.00000
44 0.5122 0.00000
45 0.5320 0.00000
46 0.5522 0.00000
47 0.5917 0.00000
48 0.6418 0.00000
49 0.6588 0.00000
50 0.6664 0.00000
51 0.7013 0.00000
52 0.7518 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3235 1.00000
2 -24.7334 1.00000
3 -24.1176 1.00000
4 -18.7115 1.00000
5 -17.0968 1.00000
6 -16.6816 1.00000
7 -16.0092 1.00000
8 -14.1213 1.00000
9 -12.8206 1.00000
10 -11.9365 1.00000
11 -11.5522 1.00000
12 -10.9859 1.00000
13 -10.8988 1.00000
14 -10.6515 1.00000
15 -10.5686 1.00000
16 -10.1823 1.00000
17 -9.9282 1.00000
18 -9.7899 1.00000
19 -9.5582 1.00000
20 -8.4994 1.00000
21 -7.5164 1.00000
22 -7.1584 1.00000
23 -6.8093 1.00000
24 -6.5563 1.00000
25 -6.4815 1.00000
26 -6.0535 1.02250
27 -5.8820 0.97750
28 -1.7105 -0.00000
29 -1.2946 -0.00000
30 -0.9283 -0.00000
31 -0.3862 0.00000
32 -0.1899 0.00000
33 -0.0696 0.00000
34 0.0823 0.00000
35 0.1234 0.00000
36 0.2043 0.00000
37 0.2832 0.00000
38 0.3055 0.00000
39 0.3794 0.00000
40 0.4459 0.00000
41 0.4486 0.00000
42 0.4708 0.00000
43 0.4877 0.00000
44 0.5122 0.00000
45 0.5320 0.00000
46 0.5522 0.00000
47 0.5917 0.00000
48 0.6418 0.00000
49 0.6588 0.00000
50 0.6664 0.00000
51 0.7012 0.00000
52 0.7518 0.00000
--------------------------------------------------------------------------------------------------------
soft 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 -0.004 0.003 -0.001 -0.007 0.006 -0.002
27.463 38.333 -0.005 0.005 -0.001 -0.009 0.009 -0.002
-0.004 -0.005 4.350 0.005 -0.000 8.116 0.009 -0.001
0.003 0.005 0.005 4.356 0.002 0.009 8.127 0.004
-0.001 -0.001 -0.000 0.002 4.351 -0.001 0.004 8.118
-0.007 -0.009 8.116 0.009 -0.001 15.153 0.017 -0.001
0.006 0.009 0.009 8.127 0.004 0.017 15.174 0.007
-0.002 -0.002 -0.001 0.004 8.118 -0.001 0.007 15.156
pseudopotential strength for first ion, spin component: 2
19.679 27.463 -0.004 0.003 -0.001 -0.007 0.006 -0.002
27.463 38.333 -0.005 0.005 -0.001 -0.009 0.009 -0.002
-0.004 -0.005 4.350 0.005 -0.000 8.116 0.009 -0.001
0.003 0.005 0.005 4.356 0.002 0.009 8.127 0.004
-0.001 -0.001 -0.000 0.002 4.351 -0.001 0.004 8.118
-0.007 -0.009 8.116 0.009 -0.001 15.153 0.017 -0.001
0.006 0.009 0.009 8.127 0.004 0.017 15.174 0.007
-0.002 -0.002 -0.001 0.004 8.118 -0.001 0.007 15.156
total augmentation occupancy for first ion, spin component: 1
9.930 -5.021 -1.367 0.510 -0.097 0.571 -0.219 0.043
-5.021 2.746 0.975 -0.368 0.095 -0.377 0.148 -0.035
-1.367 0.975 5.006 -1.411 -0.603 -1.531 0.474 0.243
0.510 -0.368 -1.411 2.378 -0.635 0.475 -0.597 0.219
-0.097 0.095 -0.603 -0.635 6.515 0.243 0.219 -2.155
0.571 -0.377 -1.531 0.475 0.243 0.495 -0.162 -0.094
-0.219 0.148 0.474 -0.597 0.219 -0.162 0.162 -0.077
0.043 -0.035 0.243 0.219 -2.155 -0.094 -0.077 0.740
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
------------------------ 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 1604.22248 2469.55261 552.99258 100.28558 -704.24465 -466.93363
Hartree 2065.38268 2994.53128 1492.58027 60.48156 -555.47027 -379.54443
E(xc) -214.87579 -214.68359 -215.70517 0.21799 -0.32634 0.00024
Local -4224.47617 -6027.62531 -2625.33340 -153.70849 1257.75505 844.13149
n-local -87.19156 -91.34857 -100.02320 0.60746 -4.42858 -4.16202
augment 13.25593 14.58405 16.43346 -0.26993 0.68275 0.91680
Kinetic 841.95428 850.27678 873.78537 -8.46396 6.62539 5.50876
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.7840016 -3.7686098 -4.3259423 -0.8497975 0.5933446 -0.0827886
in kB -0.1046758 -0.5031651 -0.5775772 -0.1134605 0.0792203 -0.0110535
external PRESSURE = -0.3951394 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
-----------------------------------------------------------------------------------------------
-.206E+02 -.311E+02 0.291E+02 0.212E+02 0.316E+02 -.297E+02 -.101E+01 -.651E+00 0.255E+00 0.149E-03 -.884E-04 0.261E-04
0.119E+01 -.361E+02 0.124E+03 -.673E+00 0.325E+02 -.122E+03 -.517E+00 0.344E+01 -.196E+01 0.737E-04 0.341E-04 0.414E-04
-.677E+02 -.206E+03 0.207E+00 0.681E+02 0.207E+03 -.581E+00 -.345E+00 -.521E+00 0.118E+00 -.916E-05 -.218E-04 -.219E-04
0.148E+03 0.159E+03 -.109E+03 -.154E+03 -.161E+03 0.111E+03 0.541E+01 0.185E+01 -.264E+01 0.147E-03 0.132E-03 -.829E-04
-.226E+03 -.425E+02 0.385E+02 0.231E+03 0.456E+02 -.402E+02 -.539E+01 -.344E+01 0.187E+01 0.178E-03 -.439E-04 -.493E-05
0.177E+03 -.163E+03 -.161E+02 -.180E+03 0.169E+03 0.160E+02 0.337E+01 -.570E+01 0.207E+00 -.199E-03 0.280E-03 0.221E-04
0.217E+02 -.116E+02 0.830E+02 -.239E+02 0.115E+02 -.877E+02 0.211E+01 -.214E-01 0.496E+01 0.194E-04 0.718E-05 0.338E-05
-.477E+01 -.724E+02 0.366E+02 0.453E+01 0.764E+02 -.394E+02 0.377E+00 -.439E+01 0.310E+01 0.663E-05 0.303E-04 -.853E-05
-.372E+02 -.427E+02 -.532E+02 0.397E+02 0.434E+02 0.581E+02 -.265E+01 -.667E+00 -.488E+01 0.701E-05 0.193E-04 -.722E-05
0.490E+01 0.791E+02 -.385E+02 -.372E+01 -.843E+02 0.408E+02 -.110E+01 0.510E+01 -.218E+01 0.426E-04 0.104E-04 -.632E-05
0.423E+02 -.927E+01 -.723E+02 -.441E+02 0.126E+02 0.763E+02 0.190E+01 -.336E+01 -.401E+01 0.549E-05 0.700E-04 0.256E-04
0.706E+02 0.389E+02 0.315E+02 -.749E+02 -.394E+02 -.354E+02 0.415E+01 0.560E+00 0.378E+01 -.845E-05 0.353E-04 -.506E-04
-.798E+02 0.387E+02 0.335E+01 0.842E+02 -.424E+02 -.319E+01 -.427E+01 0.378E+01 -.147E+00 0.169E-05 0.474E-04 -.528E-05
-.371E+02 -.243E+02 0.687E+02 0.367E+02 0.265E+02 -.736E+02 0.286E+00 -.224E+01 0.507E+01 0.534E-04 -.320E-04 0.514E-04
-.502E+02 -.489E+02 -.434E+02 0.512E+02 0.528E+02 0.469E+02 -.879E+00 -.401E+01 -.369E+01 0.422E-04 -.479E-04 -.373E-04
0.903E+02 -.537E+01 0.366E+00 -.966E+02 0.397E+01 -.399E+00 0.572E+01 0.144E+01 0.121E+00 -.227E-04 0.356E-04 0.159E-05
0.145E+02 -.549E+02 -.634E+02 -.134E+02 0.577E+02 0.679E+02 -.128E+01 -.265E+01 -.468E+01 -.152E-04 0.402E-04 0.141E-04
0.250E+02 -.599E+02 0.489E+02 -.238E+02 0.632E+02 -.532E+02 -.115E+01 -.334E+01 0.433E+01 -.273E-04 0.414E-04 -.172E-05
-.822E+02 0.237E+03 -.342E+02 0.112E+03 -.255E+03 0.307E+02 -.300E+02 0.177E+02 0.345E+01 0.352E-03 0.184E-03 -.147E-03
-.166E+03 0.159E+03 -.222E+02 0.166E+03 -.191E+03 0.322E+02 0.120E+01 0.323E+02 -.995E+01 0.161E-03 0.159E-03 -.274E-04
0.190E+03 0.321E+02 -.137E+01 -.200E+03 -.610E+02 0.560E+01 0.101E+02 0.295E+02 -.406E+01 0.143E-03 -.827E-04 0.104E-03
-----------------------------------------------------------------------------------------------
0.139E+02 -.646E+02 0.110E+02 -.568E-13 -.135E-12 0.586E-13 -.139E+02 0.646E+02 -.109E+02 0.110E-02 0.810E-03 -.112E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.32775 9.84297 10.17443 -0.410924 -0.123575 -0.333077
6.57111 11.47564 9.15944 0.004398 -0.154166 -0.249621
7.06837 12.65150 9.57114 0.073797 0.200656 -0.257849
4.80602 7.84979 11.38852 0.053839 -0.044331 -0.021498
9.09296 10.13397 9.79579 -0.330242 -0.294140 0.137929
3.98487 11.44969 10.38714 0.479575 -0.085482 0.141053
6.12670 11.47609 8.14674 -0.065741 -0.028443 0.197624
6.99614 13.55855 8.93445 0.134212 -0.373039 0.282645
7.58032 12.77878 10.53250 -0.151369 0.061916 -0.013158
5.02219 6.86067 11.81282 0.078629 -0.098307 0.060775
4.43981 8.51321 12.18919 0.075740 -0.014500 -0.047050
4.00182 7.73525 10.65118 -0.109013 0.034140 -0.135851
9.92086 9.41418 9.82379 0.155029 0.071558 0.014288
9.03100 10.57429 8.78301 -0.067052 -0.053436 0.197644
9.26482 10.93793 10.53578 0.100227 -0.128909 -0.200354
2.93322 11.19048 10.36835 -0.590034 0.038611 0.086447
4.23818 11.98220 11.32191 -0.222015 0.135405 -0.171233
4.21292 12.10127 9.52696 0.028478 -0.077161 0.083001
6.01269 8.31549 10.79283 -0.036010 -0.181490 -0.025063
7.92431 9.36739 10.15163 0.810294 0.588519 0.084332
4.68573 10.20600 10.37336 -0.011818 0.526175 0.169017
-----------------------------------------------------------------------------------
total drift: -0.015349 0.003516 0.036605
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.0031789952 eV
energy without entropy= -114.0252154508 energy(sigma->0) = -114.01052448
d Force = 0.2385007E-01[-0.119E-01, 0.596E-01] d Energy = 0.2352510E-01 0.325E-03
d Force = 0.8399863E+01[ 0.891E+01, 0.789E+01] d Ewald = 0.8401927E+01-0.206E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1731261E-01 (-0.8066375E+00)
number of electron 54.0000000 magnetization 0.0000000
augmentation part 2.4559395 magnetization -0.0000001
free energy = -0.114020484065E+03 energy without entropy= -0.114043132772E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1452022E-01 (-0.1843443E-01)
number of electron 54.0000000 magnetization 0.0000001
augmentation part 2.4554799 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9953
0.9953
free energy = -0.114035004287E+03 energy without entropy= -0.114056291053E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.2847682E-03 (-0.4663808E-03)
number of electron 54.0000000 magnetization 0.0000000
augmentation part 2.4553244 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5698
1.0014 2.1383
free energy = -0.114034719519E+03 energy without entropy= -0.114055776220E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3349636E-03 (-0.2801205E-03)
number of electron 54.0000000 magnetization 0.0000000
augmentation part 2.4555861 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3835
2.3992 0.8756 0.8756
free energy = -0.114035054482E+03 energy without entropy= -0.114056636440E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.3586612E-04 (-0.6776471E-04)
number of electron 54.0000000 magnetization 0.0000000
augmentation part 2.4556368 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3002
2.4527 0.9678 0.9678 0.8125
free energy = -0.114035090348E+03 energy without entropy= -0.114056386081E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.4476256E-05 (-0.1722706E-04)
number of electron 54.0000000 magnetization 0.0000000
augmentation part 2.4554444 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2672
2.3862 1.0537 1.0537 0.9212 0.9212
free energy = -0.114035085872E+03 energy without entropy= -0.114056221571E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5068822E-05 (-0.2176957E-05)
number of electron 54.0000000 magnetization 0.0000000
augmentation part 2.4554444 magnetization 0.0000000
free energy = -0.114035090941E+03 energy without entropy= -0.114056284360E+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 -94.3454 2 -58.5503 3 -58.7394 4 -59.0355 5 -59.3939
6 -59.4629 7 -42.0513 8 -41.9263 9 -42.0359 10 -41.3772
11 -41.3575 12 -41.3474 13 -41.6722 14 -41.6521 15 -41.7453
16 -41.8910 17 -41.8669 18 -41.8039 19 -79.8410 20 -80.2081
21 -80.3367
E-fermi : -5.7229 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 -25.3379 1.00000
2 -24.7826 1.00000
3 -24.1017 1.00000
4 -18.7278 1.00000
5 -17.0791 1.00000
6 -16.6748 1.00000
7 -15.9876 1.00000
8 -14.1659 1.00000
9 -12.8376 1.00000
10 -11.9805 1.00000
11 -11.5489 1.00000
12 -10.9973 1.00000
13 -10.9019 1.00000
14 -10.6377 1.00000
15 -10.5771 1.00000
16 -10.1712 1.00000
17 -9.9263 1.00000
18 -9.8177 1.00000
19 -9.5313 1.00000
20 -8.5045 1.00000
21 -7.5038 1.00000
22 -7.1381 1.00000
23 -6.7946 1.00000
24 -6.5709 1.00000
25 -6.5061 1.00000
26 -6.0559 1.02010
27 -5.8755 0.97990
28 -1.7147 -0.00000
29 -1.3080 -0.00000
30 -0.9412 -0.00000
31 -0.3826 0.00000
32 -0.1734 0.00000
33 -0.0611 0.00000
34 0.0771 0.00000
35 0.1132 0.00000
36 0.2170 0.00000
37 0.2666 0.00000
38 0.3041 0.00000
39 0.3821 0.00000
40 0.4373 0.00000
41 0.4499 0.00000
42 0.4572 0.00000
43 0.4917 0.00000
44 0.5085 0.00000
45 0.5317 0.00000
46 0.5349 0.00000
47 0.5742 0.00000
48 0.6478 0.00000
49 0.6652 0.00000
50 0.6830 0.00000
51 0.6967 0.00000
52 0.7281 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3379 1.00000
2 -24.7826 1.00000
3 -24.1017 1.00000
4 -18.7278 1.00000
5 -17.0791 1.00000
6 -16.6748 1.00000
7 -15.9876 1.00000
8 -14.1659 1.00000
9 -12.8376 1.00000
10 -11.9805 1.00000
11 -11.5489 1.00000
12 -10.9973 1.00000
13 -10.9019 1.00000
14 -10.6377 1.00000
15 -10.5771 1.00000
16 -10.1712 1.00000
17 -9.9263 1.00000
18 -9.8177 1.00000
19 -9.5313 1.00000
20 -8.5045 1.00000
21 -7.5038 1.00000
22 -7.1381 1.00000
23 -6.7946 1.00000
24 -6.5709 1.00000
25 -6.5061 1.00000
26 -6.0559 1.02010
27 -5.8755 0.97990
28 -1.7147 -0.00000
29 -1.3080 -0.00000
30 -0.9412 -0.00000
31 -0.3826 0.00000
32 -0.1734 0.00000
33 -0.0611 0.00000
34 0.0771 0.00000
35 0.1132 0.00000
36 0.2170 0.00000
37 0.2665 0.00000
38 0.3041 0.00000
39 0.3820 0.00000
40 0.4373 0.00000
41 0.4499 0.00000
42 0.4572 0.00000
43 0.4916 0.00000
44 0.5085 0.00000
45 0.5317 0.00000
46 0.5349 0.00000
47 0.5742 0.00000
48 0.6478 0.00000
49 0.6652 0.00000
50 0.6829 0.00000
51 0.6967 0.00000
52 0.7280 0.00000
--------------------------------------------------------------------------------------------------------
soft 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 27.465 -0.003 0.004 -0.001 -0.006 0.007 -0.002
27.465 38.334 -0.005 0.005 -0.002 -0.009 0.010 -0.003
-0.003 -0.005 4.350 0.005 -0.000 8.116 0.009 -0.000
0.004 0.005 0.005 4.356 0.002 0.009 8.127 0.004
-0.001 -0.002 -0.000 0.002 4.351 -0.000 0.004 8.117
-0.006 -0.009 8.116 0.009 -0.000 15.153 0.017 -0.001
0.007 0.010 0.009 8.127 0.004 0.017 15.173 0.007
-0.002 -0.003 -0.000 0.004 8.117 -0.001 0.007 15.155
pseudopotential strength for first ion, spin component: 2
19.679 27.465 -0.003 0.004 -0.001 -0.006 0.007 -0.002
27.465 38.334 -0.005 0.005 -0.002 -0.009 0.010 -0.003
-0.003 -0.005 4.350 0.005 -0.000 8.116 0.009 -0.000
0.004 0.005 0.005 4.356 0.002 0.009 8.127 0.004
-0.001 -0.002 -0.000 0.002 4.351 -0.000 0.004 8.117
-0.006 -0.009 8.116 0.009 -0.000 15.153 0.017 -0.001
0.007 0.010 0.009 8.127 0.004 0.017 15.173 0.007
-0.002 -0.003 -0.000 0.004 8.117 -0.001 0.007 15.155
total augmentation occupancy for first ion, spin component: 1
9.830 -4.959 -1.270 0.479 -0.157 0.535 -0.207 0.067
-4.959 2.710 0.919 -0.354 0.131 -0.356 0.143 -0.049
-1.270 0.919 4.976 -1.400 -0.592 -1.519 0.468 0.239
0.479 -0.354 -1.400 2.367 -0.625 0.468 -0.591 0.215
-0.157 0.131 -0.592 -0.625 6.436 0.239 0.215 -2.125
0.535 -0.356 -1.519 0.468 0.239 0.490 -0.159 -0.092
-0.207 0.143 0.468 -0.591 0.215 -0.159 0.160 -0.075
0.067 -0.049 0.239 0.215 -2.125 -0.092 -0.075 0.729
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
------------------------ 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 1603.79086 2467.69082 551.84083 95.90620 -699.84963 -467.46648
Hartree 2066.57907 2991.14076 1491.11388 57.35067 -552.35227 -379.33068
E(xc) -214.85793 -214.66557 -215.69785 0.21484 -0.31725 -0.00727
Local -4225.56440 -6022.03168 -2622.73279 -146.45408 1250.46224 844.21620
n-local -87.35582 -91.38904 -99.96862 0.58867 -4.41351 -4.14125
augment 13.25135 14.58274 16.41052 -0.24701 0.67741 0.92667
Kinetic 841.97051 849.89877 874.01648 -8.12843 6.16342 5.76508
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.2422061 -3.8290541 -4.0733981 -0.7691443 0.3704023 -0.0377263
in kB -0.1658529 -0.5112353 -0.5438588 -0.1026921 0.0494542 -0.0050370
external PRESSURE = -0.4069823 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
-----------------------------------------------------------------------------------------------
-.205E+02 -.303E+02 0.284E+02 0.210E+02 0.310E+02 -.292E+02 -.727E+00 -.113E+01 0.561E+00 -.681E-02 -.157E-02 -.211E-03
0.182E+01 -.364E+02 0.125E+03 -.131E+01 0.330E+02 -.124E+03 -.420E+00 0.338E+01 -.191E+01 -.700E-02 -.962E-04 -.480E-02
-.679E+02 -.206E+03 0.912E+00 0.684E+02 0.206E+03 -.123E+01 -.359E+00 -.564E+00 0.247E+00 -.626E-02 0.544E-02 -.348E-02
0.147E+03 0.158E+03 -.109E+03 -.152E+03 -.160E+03 0.112E+03 0.536E+01 0.181E+01 -.279E+01 -.314E-02 -.481E-02 0.551E-03
-.228E+03 -.423E+02 0.389E+02 0.233E+03 0.454E+02 -.407E+02 -.534E+01 -.331E+01 0.183E+01 -.610E-02 -.704E-02 0.165E-03
0.178E+03 -.163E+03 -.165E+02 -.181E+03 0.169E+03 0.163E+02 0.324E+01 -.572E+01 0.164E+00 -.255E-02 0.118E-03 0.186E-02
0.213E+02 -.109E+02 0.834E+02 -.235E+02 0.109E+02 -.884E+02 0.207E+01 0.405E-01 0.504E+01 -.752E-03 -.104E-03 0.372E-03
-.476E+01 -.729E+02 0.361E+02 0.451E+01 0.771E+02 -.390E+02 0.381E+00 -.450E+01 0.307E+01 -.918E-03 0.613E-03 0.368E-04
-.372E+02 -.426E+02 -.530E+02 0.397E+02 0.433E+02 0.578E+02 -.264E+01 -.653E+00 -.485E+01 -.145E-02 0.163E-02 0.470E-04
0.403E+01 0.791E+02 -.380E+02 -.281E+01 -.842E+02 0.402E+02 -.119E+01 0.508E+01 -.211E+01 -.554E-03 -.172E-03 -.541E-05
0.421E+02 -.894E+01 -.721E+02 -.439E+02 0.123E+02 0.761E+02 0.192E+01 -.334E+01 -.401E+01 -.708E-03 -.371E-03 0.396E-03
0.703E+02 0.390E+02 0.314E+02 -.745E+02 -.395E+02 -.352E+02 0.411E+01 0.590E+00 0.376E+01 -.460E-03 -.350E-03 -.181E-03
-.792E+02 0.398E+02 0.360E+01 0.835E+02 -.435E+02 -.345E+01 -.415E+01 0.383E+01 -.125E+00 -.137E-02 -.899E-03 -.159E-03
-.375E+02 -.240E+02 0.687E+02 0.372E+02 0.262E+02 -.735E+02 0.216E+00 -.221E+01 0.505E+01 -.148E-02 -.243E-03 -.860E-03
-.512E+02 -.490E+02 -.425E+02 0.523E+02 0.529E+02 0.459E+02 -.101E+01 -.403E+01 -.359E+01 -.127E-02 0.254E-03 0.422E-03
0.900E+02 -.499E+01 0.618E+00 -.960E+02 0.364E+01 -.650E+00 0.560E+01 0.144E+01 0.151E+00 0.480E-03 -.622E-04 0.145E-03
0.149E+02 -.557E+02 -.629E+02 -.139E+02 0.586E+02 0.675E+02 -.122E+01 -.277E+01 -.468E+01 -.595E-03 -.229E-03 -.345E-03
0.254E+02 -.598E+02 0.494E+02 -.242E+02 0.631E+02 -.537E+02 -.109E+01 -.335E+01 0.438E+01 -.610E-03 -.410E-04 0.600E-03
-.803E+02 0.237E+03 -.293E+02 0.110E+03 -.255E+03 0.254E+02 -.299E+02 0.180E+02 0.399E+01 -.444E-02 -.922E-02 -.114E-01
-.163E+03 0.156E+03 -.268E+02 0.161E+03 -.188E+03 0.375E+02 0.211E+01 0.322E+02 -.104E+02 -.457E-02 0.486E-02 0.117E-01
0.188E+03 0.328E+02 -.582E+01 -.198E+03 -.621E+02 0.103E+02 0.996E+01 0.298E+02 -.425E+01 -.977E-02 0.613E-02 0.120E-01
-----------------------------------------------------------------------------------------------
0.132E+02 -.645E+02 0.105E+02 0.568E-13 0.128E-12 0.462E-13 -.131E+02 0.645E+02 -.105E+02 -.603E-01 -.617E-02 0.685E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.32108 9.85859 10.17377 -0.207737 -0.388443 -0.272499
6.56688 11.47506 9.15142 0.085371 -0.092680 -0.180104
7.06654 12.65022 9.56498 0.105080 0.097468 -0.077988
4.80894 7.84888 11.38786 0.160834 -0.107108 -0.201739
9.09470 10.12731 9.80246 -0.045903 -0.198914 0.027915
3.97905 11.45365 10.39465 0.076009 -0.057986 0.055423
6.13509 11.46492 8.13806 -0.143003 0.027514 0.086255
6.99509 13.56195 8.94348 0.129357 -0.292537 0.144152
7.57973 12.77502 10.52930 -0.210315 0.027484 -0.071209
5.04074 6.85732 11.80263 0.026474 -0.028516 0.076328
4.44092 8.51002 12.19032 0.119879 -0.026049 -0.069817
4.00390 7.72837 10.64885 -0.074011 0.047724 -0.062263
9.91133 9.39040 9.82698 0.142203 0.155785 0.023650
9.04418 10.56504 8.78634 -0.099276 -0.067230 0.199526
9.29180 10.93888 10.52991 0.069890 -0.176971 -0.174184
2.92176 11.18814 10.37106 -0.381112 0.095093 0.117306
4.22019 12.00187 11.31977 -0.176881 0.133685 -0.064110
4.19639 12.10034 9.53114 0.079763 -0.031072 0.005482
6.01545 8.31632 10.77732 -0.201305 -0.049543 0.020249
7.92650 9.38439 10.16400 0.423314 0.541674 0.193240
4.68156 10.21865 10.38666 0.121369 0.390622 0.224388
-----------------------------------------------------------------------------------
total drift: -0.010597 -0.005690 0.037393
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.0350909411 eV
energy without entropy= -114.0562843600 energy(sigma->0) = -114.04215541
d Force = 0.3198795E-01[ 0.224E-01, 0.416E-01] d Energy = 0.3191195E-01 0.760E-04
d Force = 0.3445328E+01[ 0.364E+01, 0.325E+01] d Ewald = 0.3445264E+01 0.641E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.031912 1 .order -0.031988 -0.041618 -0.022358
(g-gl).g = 0.166E+00 g.g = 0.159E+00 gl.gl = 0.155E+00
g(Force) = 0.159E+00 g(Stress)= 0.000E+00 ortho =-0.199E-01
gamma = 1.07141
trial = 0.30199
opt step = 0.67206 (harmonic = 0.65256) maximal distance =0.06004971
next E = -114.048650 (d E = -0.04547)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.9316787E-02 (-0.1211281E+01)
number of electron 53.9999994 magnetization 0.0000000
augmentation part 2.4556208 magnetization 0.0000000
free energy = -0.114025769086E+03 energy without entropy= -0.114047131918E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2202681E-01 (-0.2782101E-01)
number of electron 53.9999995 magnetization 0.0000000
augmentation part 2.4554712 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9944
0.9944
free energy = -0.114047795896E+03 energy without entropy= -0.114067708416E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.5024385E-03 (-0.7083522E-03)
number of electron 53.9999995 magnetization 0.0000000
augmentation part 2.4549490 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5701
1.0043 2.1359
free energy = -0.114047293458E+03 energy without entropy= -0.114066994048E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4231974E-03 (-0.4396081E-03)
number of electron 53.9999995 magnetization 0.0000000
augmentation part 2.4551477 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3774
2.4004 0.8660 0.8660
free energy = -0.114047716655E+03 energy without entropy= -0.114067992452E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.5705348E-04 (-0.1058297E-03)
number of electron 53.9999995 magnetization 0.0000000
augmentation part 2.4552728 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2925
2.4485 0.9528 0.9528 0.8156
free energy = -0.114047773709E+03 energy without entropy= -0.114067723301E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3266300E-05 (-0.2795404E-04)
number of electron 53.9999995 magnetization 0.0000000
augmentation part 2.4550676 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2701
2.3781 1.0832 1.0832 0.9029 0.9029
free energy = -0.114047776975E+03 energy without entropy= -0.114067550657E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1948621E-04 (-0.3771576E-05)
number of electron 53.9999995 magnetization 0.0000000
augmentation part 2.4550817 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3775
2.5558 1.9376 1.1011 0.8947 0.8880 0.8880
free energy = -0.114047796461E+03 energy without entropy= -0.114067625136E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 8) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.4138185E-04 (-0.1326629E-05)
number of electron 53.9999995 magnetization 0.0000000
augmentation part 2.4550874 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3383
2.5223 1.9254 0.8916 0.8916 1.1017 1.1017 0.9341
free energy = -0.114047837843E+03 energy without entropy= -0.114067649469E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2657006E-04 (-0.4268563E-06)
number of electron 53.9999995 magnetization 0.0000000
augmentation part 2.4550890 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3629
2.4004 2.3138 1.3120 1.3120 0.8864 0.8864 0.8959 0.8959
free energy = -0.114047864413E+03 energy without entropy= -0.114067660789E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 10) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.4109953E-04 (-0.2840502E-06)
number of electron 53.9999995 magnetization 0.0000000
augmentation part 2.4550939 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4698
3.0864 2.4967 1.5454 1.5454 0.8883 0.8883 0.8536 0.9621 0.9621
free energy = -0.114047905512E+03 energy without entropy= -0.114067684378E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3496198E-04 (-0.3514138E-06)
number of electron 53.9999995 magnetization 0.0000000
augmentation part 2.4550943 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5038
3.5535 2.4858 1.6841 1.6841 0.8898 0.8898 1.0470 1.0470 0.8781 0.8781
free energy = -0.114047940474E+03 energy without entropy= -0.114067708046E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 12) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2428510E-04 (-0.1960750E-06)
number of electron 53.9999995 magnetization 0.0000000
augmentation part 2.4550945 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5444
4.2926 2.4791 1.8077 1.8077 1.3066 0.8872 0.8872 0.9663 0.9663 0.7940
0.7940
free energy = -0.114047964760E+03 energy without entropy= -0.114067728959E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1119979E-04 (-0.9880807E-07)
number of electron 53.9999995 magnetization 0.0000000
augmentation part 2.4550965 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6010
4.8360 2.5323 2.2112 1.6062 1.6062 0.8928 0.8928 1.0561 1.0561 0.9540
0.9540 0.6143
free energy = -0.114047975959E+03 energy without entropy= -0.114067737657E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8569927E-05 (-0.5953822E-07)
number of electron 53.9999995 magnetization 0.0000000
augmentation part 2.4550965 magnetization 0.0000000
free energy = -0.114047984529E+03 energy without entropy= -0.114067744180E+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 -94.3663 2 -58.5669 3 -58.7673 4 -59.0645 5 -59.3596
6 -59.4778 7 -42.1143 8 -41.9925 9 -42.0153 10 -41.3811
11 -41.4053 12 -41.3499 13 -41.5809 14 -41.5798 15 -41.6739
16 -41.8106 17 -41.9057 18 -41.8212 19 -79.8352 20 -80.1874
21 -80.3935
E-fermi : -5.7081 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 -25.3684 1.00000
2 -24.8403 1.00000
3 -24.0772 1.00000
4 -18.7517 1.00000
5 -17.0583 1.00000
6 -16.6647 1.00000
7 -15.9600 1.00000
8 -14.2238 1.00000
9 -12.8622 1.00000
10 -12.0332 1.00000
11 -11.5483 1.00000
12 -11.0194 1.00000
13 -10.9090 1.00000
14 -10.6254 1.00000
15 -10.5703 1.00000
16 -10.1591 1.00000
17 -9.9347 1.00000
18 -9.8458 1.00000
19 -9.4980 1.00000
20 -8.5127 1.00000
21 -7.4899 1.00000
22 -7.1146 1.00000
23 -6.7740 1.00000
24 -6.5955 1.00000
25 -6.5341 1.00000
26 -6.0588 1.01629
27 -5.8634 0.98371
28 -1.7241 -0.00000
29 -1.3307 -0.00000
30 -0.9556 -0.00000
31 -0.3916 -0.00000
32 -0.1813 0.00000
33 -0.0666 0.00000
34 0.0785 0.00000
35 0.1121 0.00000
36 0.2098 0.00000
37 0.2750 0.00000
38 0.3015 0.00000
39 0.3992 0.00000
40 0.4449 0.00000
41 0.4554 0.00000
42 0.4645 0.00000
43 0.4899 0.00000
44 0.5102 0.00000
45 0.5290 0.00000
46 0.5462 0.00000
47 0.6010 0.00000
48 0.6411 0.00000
49 0.6656 0.00000
50 0.6721 0.00000
51 0.7103 0.00000
52 0.7322 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3684 1.00000
2 -24.8403 1.00000
3 -24.0772 1.00000
4 -18.7517 1.00000
5 -17.0583 1.00000
6 -16.6647 1.00000
7 -15.9600 1.00000
8 -14.2238 1.00000
9 -12.8622 1.00000
10 -12.0332 1.00000
11 -11.5483 1.00000
12 -11.0194 1.00000
13 -10.9090 1.00000
14 -10.6254 1.00000
15 -10.5703 1.00000
16 -10.1591 1.00000
17 -9.9347 1.00000
18 -9.8458 1.00000
19 -9.4980 1.00000
20 -8.5127 1.00000
21 -7.4899 1.00000
22 -7.1146 1.00000
23 -6.7740 1.00000
24 -6.5955 1.00000
25 -6.5341 1.00000
26 -6.0588 1.01629
27 -5.8634 0.98371
28 -1.7241 -0.00000
29 -1.3307 -0.00000
30 -0.9556 -0.00000
31 -0.3916 -0.00000
32 -0.1813 0.00000
33 -0.0666 0.00000
34 0.0785 0.00000
35 0.1121 0.00000
36 0.2098 0.00000
37 0.2751 0.00000
38 0.3015 0.00000
39 0.3992 0.00000
40 0.4449 0.00000
41 0.4554 0.00000
42 0.4645 0.00000
43 0.4899 0.00000
44 0.5102 0.00000
45 0.5290 0.00000
46 0.5462 0.00000
47 0.6010 0.00000
48 0.6411 0.00000
49 0.6656 0.00000
50 0.6721 0.00000
51 0.7103 0.00000
52 0.7322 0.00000
--------------------------------------------------------------------------------------------------------
soft 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 27.467 -0.003 0.004 -0.002 -0.006 0.008 -0.003
27.467 38.337 -0.004 0.006 -0.002 -0.008 0.011 -0.004
-0.003 -0.004 4.350 0.005 -0.000 8.116 0.009 -0.000
0.004 0.006 0.005 4.356 0.002 0.009 8.127 0.004
-0.002 -0.002 -0.000 0.002 4.350 -0.000 0.004 8.117
-0.006 -0.008 8.116 0.009 -0.000 15.153 0.017 -0.001
0.008 0.011 0.009 8.127 0.004 0.017 15.174 0.007
-0.003 -0.004 -0.000 0.004 8.117 -0.001 0.007 15.154
pseudopotential strength for first ion, spin component: 2
19.681 27.467 -0.003 0.004 -0.002 -0.006 0.008 -0.003
27.467 38.337 -0.004 0.006 -0.002 -0.008 0.011 -0.004
-0.003 -0.004 4.350 0.005 -0.000 8.116 0.009 -0.000
0.004 0.006 0.005 4.356 0.002 0.009 8.127 0.004
-0.002 -0.002 -0.000 0.002 4.350 -0.000 0.004 8.117
-0.006 -0.008 8.116 0.009 -0.000 15.153 0.017 -0.001
0.008 0.011 0.009 8.127 0.004 0.017 15.174 0.007
-0.003 -0.004 -0.000 0.004 8.117 -0.001 0.007 15.154
total augmentation occupancy for first ion, spin component: 1
9.711 -4.886 -1.148 0.439 -0.228 0.489 -0.192 0.095
-4.886 2.667 0.849 -0.336 0.173 -0.330 0.136 -0.065
-1.148 0.849 4.934 -1.385 -0.582 -1.502 0.459 0.235
0.439 -0.336 -1.385 2.359 -0.617 0.459 -0.587 0.212
-0.228 0.173 -0.582 -0.617 6.343 0.235 0.211 -2.092
0.489 -0.330 -1.502 0.459 0.235 0.483 -0.155 -0.091
-0.192 0.136 0.459 -0.587 0.211 -0.155 0.158 -0.074
0.095 -0.065 0.235 0.212 -2.092 -0.091 -0.074 0.717
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1602.96346 2464.79154 550.80545 90.31421 -694.13929 -468.17316
Hartree 2067.55445 2986.62436 1489.58104 53.44358 -548.29151 -378.97036
E(xc) -214.82224 -214.63121 -215.67604 0.21033 -0.30574 -0.01618
Local -4226.03615 -6014.21379 -2620.25055 -137.28645 1240.95858 844.20952
n-local -87.52324 -91.40876 -99.87797 0.54718 -4.38826 -4.13150
augment 13.24231 14.58278 16.38252 -0.21720 0.66842 0.94216
Kinetic 841.90895 849.34152 874.29691 -7.70240 5.58444 6.12541
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7683111 -3.9694125 -3.7945070 -0.6907388 0.0866393 -0.0141118
in kB -0.2360957 -0.5299752 -0.5066228 -0.0922238 0.0115676 -0.0018841
external PRESSURE = -0.4242312 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
-----------------------------------------------------------------------------------------------
-.203E+02 -.292E+02 0.275E+02 0.208E+02 0.302E+02 -.286E+02 -.398E+00 -.170E+01 0.953E+00 -.693E-04 -.508E-04 -.154E-05
0.261E+01 -.368E+02 0.127E+03 -.212E+01 0.335E+02 -.125E+03 -.308E+00 0.331E+01 -.185E+01 -.915E-04 0.642E-04 -.459E-04
-.682E+02 -.205E+03 0.181E+01 0.687E+02 0.205E+03 -.207E+01 -.379E+00 -.613E+00 0.400E+00 -.153E-03 0.521E-04 -.719E-04
0.145E+03 0.157E+03 -.110E+03 -.150E+03 -.159E+03 0.112E+03 0.528E+01 0.176E+01 -.295E+01 0.151E-03 -.159E-03 -.152E-03
-.230E+03 -.419E+02 0.395E+02 0.236E+03 0.450E+02 -.414E+02 -.529E+01 -.314E+01 0.178E+01 -.761E-04 0.141E-03 -.346E-04
0.179E+03 -.164E+03 -.170E+02 -.183E+03 0.169E+03 0.168E+02 0.309E+01 -.574E+01 0.117E+00 -.219E-03 0.272E-03 0.485E-04
0.208E+02 -.101E+02 0.839E+02 -.230E+02 0.101E+02 -.891E+02 0.203E+01 0.118E+00 0.514E+01 -.302E-04 0.219E-04 0.483E-05
-.474E+01 -.735E+02 0.355E+02 0.448E+01 0.779E+02 -.385E+02 0.385E+00 -.464E+01 0.303E+01 -.521E-04 0.214E-04 -.437E-05
-.372E+02 -.425E+02 -.528E+02 0.396E+02 0.431E+02 0.575E+02 -.262E+01 -.636E+00 -.480E+01 -.490E-04 0.229E-05 -.158E-04
0.298E+01 0.791E+02 -.374E+02 -.173E+01 -.841E+02 0.395E+02 -.129E+01 0.506E+01 -.201E+01 -.966E-06 -.915E-04 0.526E-05
0.418E+02 -.855E+01 -.719E+02 -.436E+02 0.118E+02 0.759E+02 0.193E+01 -.332E+01 -.402E+01 -.395E-04 0.943E-05 0.574E-04
0.699E+02 0.392E+02 0.313E+02 -.740E+02 -.397E+02 -.350E+02 0.407E+01 0.625E+00 0.374E+01 -.464E-04 -.575E-04 -.581E-04
-.784E+02 0.411E+02 0.389E+01 0.826E+02 -.448E+02 -.376E+01 -.401E+01 0.389E+01 -.976E-01 -.168E-03 0.916E-04 -.973E-05
-.381E+02 -.236E+02 0.686E+02 0.378E+02 0.257E+02 -.734E+02 0.129E+00 -.217E+01 0.502E+01 -.687E-04 -.177E-04 0.916E-04
-.523E+02 -.491E+02 -.413E+02 0.535E+02 0.529E+02 0.446E+02 -.115E+01 -.403E+01 -.346E+01 -.110E-03 -.558E-04 -.732E-04
0.896E+02 -.452E+01 0.920E+00 -.952E+02 0.325E+01 -.946E+00 0.545E+01 0.143E+01 0.186E+00 -.595E-04 0.293E-04 0.515E-05
0.155E+02 -.566E+02 -.623E+02 -.145E+02 0.596E+02 0.670E+02 -.115E+01 -.292E+01 -.466E+01 -.387E-04 0.508E-04 0.293E-04
0.258E+02 -.595E+02 0.499E+02 -.247E+02 0.629E+02 -.544E+02 -.102E+01 -.335E+01 0.444E+01 -.356E-04 0.602E-04 -.252E-04
-.781E+02 0.238E+03 -.235E+02 0.108E+03 -.256E+03 0.189E+02 -.299E+02 0.183E+02 0.462E+01 0.372E-04 -.319E-03 -.375E-03
-.159E+03 0.152E+03 -.325E+02 0.155E+03 -.184E+03 0.439E+02 0.320E+01 0.321E+02 -.111E+02 0.283E-04 0.463E-03 0.269E-03
0.186E+03 0.336E+02 -.112E+02 -.195E+03 -.635E+02 0.160E+02 0.978E+01 0.301E+02 -.449E+01 -.994E-04 0.343E-03 0.261E-03
-----------------------------------------------------------------------------------------------
0.121E+02 -.644E+02 0.999E+01 0.284E-13 -.149E-12 -.462E-13 -.121E+02 0.644E+02 -.997E+01 -.119E-02 0.871E-03 -.944E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.31291 9.87773 10.17296 0.046290 -0.713135 -0.190935
6.56171 11.47435 9.14159 0.176079 -0.005916 -0.105753
7.06428 12.64866 9.55745 0.139860 -0.028019 0.134516
4.81251 7.84778 11.38705 0.288130 -0.197607 -0.421261
9.09683 10.11915 9.81064 0.332773 -0.072737 -0.104828
3.97191 11.45850 10.40386 -0.405220 -0.006047 -0.039608
6.14537 11.45123 8.12742 -0.232561 0.090264 -0.046206
6.99379 13.56611 8.95454 0.124599 -0.193977 -0.021506
7.57900 12.77041 10.52537 -0.281172 -0.014507 -0.138830
5.06347 6.85322 11.79015 -0.040829 0.063963 0.094892
4.44227 8.50611 12.19172 0.171183 -0.039470 -0.094944
4.00645 7.71994 10.64599 -0.031302 0.063246 0.027443
9.89965 9.36127 9.83089 0.118634 0.267238 0.038004
9.06034 10.55370 8.79043 -0.142016 -0.086930 0.203637
9.32487 10.94004 10.52271 0.026632 -0.257946 -0.154198
2.90772 11.18526 10.37438 -0.136411 0.162051 0.157967
4.19816 12.02597 11.31714 -0.126548 0.125563 0.054348
4.17613 12.09921 9.53627 0.138922 0.019724 -0.086625
6.01882 8.31733 10.75831 -0.393417 0.118676 0.082933
7.92918 9.40523 10.17915 -0.061884 0.483463 0.323980
4.67644 10.23416 10.40296 0.288258 0.222102 0.286974
-----------------------------------------------------------------------------------
total drift: -0.002678 0.002060 0.027264
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.0479845293 eV
energy without entropy= -114.0677441798 energy(sigma->0) = -114.05457108
d Force = 0.1290092E-01[-0.160E-02, 0.274E-01] d Energy = 0.1289359E-01 0.733E-05
d Force = 0.4762154E+01[ 0.506E+01, 0.446E+01] d Ewald = 0.4762122E+01 0.325E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2509052E-01 (-0.8427277E+00)
number of electron 53.9999992 magnetization 0.0000000
augmentation part 2.4633171 magnetization -0.0000001
free energy = -0.114073066483E+03 energy without entropy= -0.114092118049E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1490528E-01 (-0.1886636E-01)
number of electron 53.9999992 magnetization 0.0000000
augmentation part 2.4630414 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9109
0.9109
free energy = -0.114087971764E+03 energy without entropy= -0.114106345051E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.4778855E-03 (-0.4036038E-03)
number of electron 53.9999992 magnetization 0.0000001
augmentation part 2.4622457 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5869
0.9753 2.1985
free energy = -0.114087493879E+03 energy without entropy= -0.114106050763E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2809855E-03 (-0.2912931E-03)
number of electron 53.9999992 magnetization 0.0000001
augmentation part 2.4631736 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3786
2.2983 0.9188 0.9188
free energy = -0.114087774864E+03 energy without entropy= -0.114106185098E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3259164E-04 (-0.7196073E-04)
number of electron 53.9999992 magnetization 0.0000001
augmentation part 2.4629691 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3463
2.4362 1.0683 1.0683 0.8126
free energy = -0.114087807456E+03 energy without entropy= -0.114105921113E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9203904E-06 (-0.1188946E-04)
number of electron 53.9999992 magnetization 0.0000001
augmentation part 2.4625460 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2818
2.3372 0.9847 0.9847 1.0513 1.0513
free energy = -0.114087808376E+03 energy without entropy= -0.114105815269E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6990883E-05 (-0.1350885E-05)
number of electron 53.9999992 magnetization 0.0000001
augmentation part 2.4625460 magnetization 0.0000000
free energy = -0.114087815367E+03 energy without entropy= -0.114105822914E+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 -94.3704 2 -58.5587 3 -58.7496 4 -59.0844 5 -59.3492
6 -59.4830 7 -42.1054 8 -42.0161 9 -42.0529 10 -41.3919
11 -41.3402 12 -41.3517 13 -41.6203 14 -41.5978 15 -41.6747
16 -41.8236 17 -41.8762 18 -41.8000 19 -79.8819 20 -80.1860
21 -80.3938
E-fermi : -5.6928 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 -25.3922 1.00000
2 -24.8590 1.00000
3 -24.1584 1.00000
4 -18.7351 1.00000
5 -17.0859 1.00000
6 -16.6708 1.00000
7 -15.9727 1.00000
8 -14.2360 1.00000
9 -12.8840 1.00000
10 -12.0571 1.00000
11 -11.5604 1.00000
12 -11.0166 1.00000
13 -10.9157 1.00000
14 -10.6412 1.00000
15 -10.5830 1.00000
16 -10.1755 1.00000
17 -9.9785 1.00000
18 -9.8633 1.00000
19 -9.5634 1.00000
20 -8.4934 1.00000
21 -7.4777 1.00000
22 -7.1048 1.00000
23 -6.7547 1.00000
24 -6.5836 1.00000
25 -6.5400 1.00000
26 -6.0661 1.01201
27 -5.8513 0.98799
28 -1.6457 -0.00000
29 -1.3242 -0.00000
30 -0.9935 -0.00000
31 -0.3897 -0.00000
32 -0.1866 0.00000
33 -0.0532 0.00000
34 0.0832 0.00000
35 0.1057 0.00000
36 0.1956 0.00000
37 0.2800 0.00000
38 0.2924 0.00000
39 0.3737 0.00000
40 0.4369 0.00000
41 0.4498 0.00000
42 0.4609 0.00000
43 0.4946 0.00000
44 0.5104 0.00000
45 0.5250 0.00000
46 0.5453 0.00000
47 0.5863 0.00000
48 0.6238 0.00000
49 0.6420 0.00000
50 0.6688 0.00000
51 0.7048 0.00000
52 0.7237 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3922 1.00000
2 -24.8590 1.00000
3 -24.1584 1.00000
4 -18.7351 1.00000
5 -17.0859 1.00000
6 -16.6708 1.00000
7 -15.9727 1.00000
8 -14.2360 1.00000
9 -12.8840 1.00000
10 -12.0571 1.00000
11 -11.5604 1.00000
12 -11.0166 1.00000
13 -10.9157 1.00000
14 -10.6412 1.00000
15 -10.5830 1.00000
16 -10.1755 1.00000
17 -9.9785 1.00000
18 -9.8633 1.00000
19 -9.5634 1.00000
20 -8.4934 1.00000
21 -7.4777 1.00000
22 -7.1048 1.00000
23 -6.7547 1.00000
24 -6.5836 1.00000
25 -6.5400 1.00000
26 -6.0661 1.01201
27 -5.8513 0.98799
28 -1.6457 -0.00000
29 -1.3242 -0.00000
30 -0.9935 -0.00000
31 -0.3897 -0.00000
32 -0.1866 0.00000
33 -0.0532 0.00000
34 0.0831 0.00000
35 0.1057 0.00000
36 0.1956 0.00000
37 0.2800 0.00000
38 0.2924 0.00000
39 0.3737 0.00000
40 0.4369 0.00000
41 0.4498 0.00000
42 0.4609 0.00000
43 0.4946 0.00000
44 0.5104 0.00000
45 0.5250 0.00000
46 0.5453 0.00000
47 0.5863 0.00000
48 0.6238 0.00000
49 0.6420 0.00000
50 0.6687 0.00000
51 0.7047 0.00000
52 0.7237 0.00000
--------------------------------------------------------------------------------------------------------
soft 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 27.467 -0.004 0.004 -0.002 -0.008 0.008 -0.003
27.467 38.338 -0.006 0.006 -0.003 -0.011 0.011 -0.005
-0.004 -0.006 4.350 0.005 -0.000 8.116 0.009 -0.000
0.004 0.006 0.005 4.356 0.002 0.009 8.127 0.004
-0.002 -0.003 -0.000 0.002 4.350 -0.000 0.004 8.117
-0.008 -0.011 8.116 0.009 -0.000 15.153 0.017 -0.001
0.008 0.011 0.009 8.127 0.004 0.017 15.173 0.007
-0.003 -0.005 -0.000 0.004 8.117 -0.001 0.007 15.154
pseudopotential strength for first ion, spin component: 2
19.681 27.467 -0.004 0.004 -0.002 -0.008 0.008 -0.003
27.467 38.338 -0.006 0.006 -0.003 -0.011 0.011 -0.005
-0.004 -0.006 4.350 0.005 -0.000 8.116 0.009 -0.000
0.004 0.006 0.005 4.356 0.002 0.009 8.127 0.004
-0.002 -0.003 -0.000 0.002 4.350 -0.000 0.004 8.117
-0.008 -0.011 8.116 0.009 -0.000 15.153 0.017 -0.001
0.008 0.011 0.009 8.127 0.004 0.017 15.173 0.007
-0.003 -0.005 -0.000 0.004 8.117 -0.001 0.007 15.154
total augmentation occupancy for first ion, spin component: 1
9.767 -4.922 -1.176 0.513 -0.208 0.497 -0.221 0.087
-4.922 2.688 0.865 -0.384 0.159 -0.335 0.153 -0.060
-1.176 0.865 4.969 -1.388 -0.563 -1.517 0.460 0.229
0.513 -0.384 -1.388 2.378 -0.615 0.461 -0.591 0.212
-0.208 0.159 -0.563 -0.615 6.359 0.229 0.211 -2.100
0.497 -0.335 -1.517 0.461 0.229 0.489 -0.156 -0.089
-0.221 0.153 0.460 -0.591 0.211 -0.156 0.159 -0.074
0.087 -0.060 0.229 0.212 -2.100 -0.089 -0.074 0.720
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
------------------------ 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 1607.47645 2459.79288 551.43287 88.19365 -692.91480 -468.34885
Hartree 2069.68766 2983.80560 1489.91555 51.59487 -546.34859 -378.21050
E(xc) -214.89198 -214.72843 -215.75407 0.20505 -0.30578 -0.02263
Local -4231.97056 -6006.70099 -2621.28099 -133.43525 1237.46065 843.37376
n-local -87.84202 -91.66750 -100.18453 0.59178 -4.36527 -4.15020
augment 13.27973 14.67281 16.42299 -0.20846 0.67294 0.95476
Kinetic 841.59271 850.13091 875.06520 -7.57391 5.58113 6.50938
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7238632 -3.7505852 -3.4388205 -0.6322671 -0.2197322 0.1057110
in kB -0.2301612 -0.5007586 -0.4591334 -0.0844170 -0.0293375 0.0141140
external PRESSURE = -0.3966844 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
-----------------------------------------------------------------------------------------------
-.193E+02 -.281E+02 0.307E+02 0.198E+02 0.293E+02 -.317E+02 -.387E+00 -.158E+01 0.861E+00 -.216E-03 -.140E-01 -.200E-02
0.297E+01 -.367E+02 0.128E+03 -.252E+01 0.334E+02 -.126E+03 -.293E+00 0.326E+01 -.185E+01 0.193E-03 -.789E-02 -.451E-02
-.681E+02 -.204E+03 0.231E+01 0.685E+02 0.205E+03 -.264E+01 -.440E+00 -.680E+00 0.354E+00 0.153E-02 0.673E-03 -.201E-02
0.146E+03 0.158E+03 -.110E+03 -.151E+03 -.160E+03 0.113E+03 0.525E+01 0.192E+01 -.293E+01 0.490E-02 -.852E-02 -.618E-02
-.232E+03 -.398E+02 0.405E+02 0.237E+03 0.428E+02 -.424E+02 -.544E+01 -.297E+01 0.186E+01 0.389E-02 -.105E-01 -.143E-02
0.180E+03 -.163E+03 -.163E+02 -.184E+03 0.168E+03 0.161E+02 0.325E+01 -.564E+01 0.166E+00 -.756E-02 -.369E-02 -.625E-03
0.208E+02 -.970E+01 0.839E+02 -.230E+02 0.969E+01 -.892E+02 0.203E+01 0.161E+00 0.516E+01 0.263E-04 -.198E-02 -.612E-03
-.474E+01 -.738E+02 0.353E+02 0.447E+01 0.784E+02 -.384E+02 0.390E+00 -.471E+01 0.303E+01 0.326E-03 0.450E-03 -.115E-03
-.372E+02 -.426E+02 -.531E+02 0.396E+02 0.432E+02 0.580E+02 -.264E+01 -.646E+00 -.488E+01 0.406E-03 0.566E-03 -.370E-03
0.255E+01 0.792E+02 -.375E+02 -.127E+01 -.842E+02 0.397E+02 -.132E+01 0.505E+01 -.204E+01 0.928E-03 -.680E-03 -.127E-02
0.417E+02 -.808E+01 -.718E+02 -.434E+02 0.112E+02 0.755E+02 0.190E+01 -.324E+01 -.395E+01 0.488E-03 -.195E-02 -.558E-03
0.701E+02 0.391E+02 0.310E+02 -.742E+02 -.397E+02 -.347E+02 0.411E+01 0.619E+00 0.370E+01 0.116E-02 -.135E-02 -.119E-02
-.782E+02 0.421E+02 0.398E+01 0.824E+02 -.459E+02 -.383E+01 -.402E+01 0.397E+01 -.999E-01 -.409E-03 -.127E-02 -.599E-03
-.381E+02 -.235E+02 0.689E+02 0.378E+02 0.257E+02 -.738E+02 0.134E+00 -.220E+01 0.507E+01 0.721E-03 -.229E-02 -.131E-03
-.530E+02 -.493E+02 -.407E+02 0.543E+02 0.532E+02 0.441E+02 -.122E+01 -.408E+01 -.343E+01 0.734E-03 -.184E-02 -.508E-03
0.895E+02 -.421E+01 0.952E+00 -.951E+02 0.290E+01 -.983E+00 0.546E+01 0.143E+01 0.184E+00 -.129E-02 -.786E-03 -.412E-03
0.157E+02 -.570E+02 -.616E+02 -.147E+02 0.601E+02 0.663E+02 -.113E+01 -.297E+01 -.460E+01 -.121E-02 -.826E-04 0.373E-03
0.257E+02 -.592E+02 0.500E+02 -.246E+02 0.626E+02 -.546E+02 -.104E+01 -.332E+01 0.444E+01 -.143E-02 -.206E-03 -.638E-03
-.782E+02 0.237E+03 -.196E+02 0.108E+03 -.255E+03 0.149E+02 -.299E+02 0.181E+02 0.470E+01 -.245E-02 -.151E-01 -.169E-01
-.157E+03 0.148E+03 -.379E+02 0.153E+03 -.179E+03 0.501E+02 0.352E+01 0.311E+02 -.118E+02 -.373E-02 -.252E-02 0.833E-02
0.183E+03 0.313E+02 -.162E+02 -.192E+03 -.609E+02 0.214E+02 0.920E+01 0.298E+02 -.497E+01 0.317E-02 -.112E-01 0.875E-02
-----------------------------------------------------------------------------------------------
0.126E+02 -.633E+02 0.111E+02 0.568E-13 0.121E-12 0.426E-13 -.126E+02 0.634E+02 -.110E+02 0.162E-03 -.843E-01 -.227E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.30898 9.87597 10.16902 0.101741 -0.455339 -0.181833
6.56188 11.47382 9.13393 0.161343 -0.035756 -0.071172
7.06551 12.64723 9.55548 0.019509 -0.201136 0.022548
4.81982 7.84354 11.37894 0.058209 -0.072912 -0.200823
9.10412 10.11306 9.81352 0.245656 0.069200 -0.066772
3.96039 11.46122 10.40852 -0.275197 0.140000 -0.024068
6.14715 11.44487 8.12036 -0.232647 0.144176 -0.081277
6.99530 13.56503 8.96061 0.114659 -0.093780 -0.117748
7.57347 12.76746 10.52056 -0.194163 -0.022148 0.026413
5.07600 6.85198 11.78458 -0.043943 0.039783 0.082971
4.44616 8.50311 12.19081 0.238684 -0.154046 -0.232960
4.00738 7.71616 10.64482 -0.030201 0.039118 0.022634
9.89498 9.34910 9.83387 0.210420 0.161157 0.041341
9.06719 10.54550 8.79650 -0.145557 -0.056794 0.077494
9.34466 10.93604 10.51571 0.060277 -0.213981 -0.089943
2.89705 11.18652 10.37918 -0.132002 0.118487 0.150871
4.18299 12.04233 11.31660 -0.146078 0.076761 0.023877
4.16681 12.09891 9.53770 0.112482 0.001338 -0.075395
6.01366 8.32008 10.74871 -0.216944 0.093877 -0.009519
7.92962 9.42617 10.19388 -0.161154 0.295714 0.397934
4.67868 10.24724 10.41769 0.254905 0.126283 0.305426
-----------------------------------------------------------------------------------
total drift: 0.000101 -0.005881 0.020781
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.0878153672 eV
energy without entropy= -114.1058229136 energy(sigma->0) = -114.09381788
d Force = 0.4002525E-01[ 0.337E-01, 0.464E-01] d Energy = 0.3983084E-01 0.194E-03
d Force =-0.1413281E+00[ 0.875E-01,-0.370E+00] d Ewald =-0.1417486E+00 0.420E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.039831 1 .order -0.040025 -0.046394 -0.033656
(g-gl).g = 0.915E-01 g.g = 0.126E+00 gl.gl = 0.159E+00
g(Force) = 0.126E+00 g(Stress)= 0.000E+00 ortho =-0.431E-02
gamma = 0.57482
trial = 0.37601
opt step = 1.36950 (harmonic = 1.36950) maximal distance =0.07627149
next E = -114.132474 (d E = -0.08449)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.6768869E-01 (-0.5884833E+01)
number of electron 54.0000033 magnetization 0.0000001
augmentation part 2.4812868 magnetization 0.0000001
free energy = -0.114020119691E+03 energy without entropy= -0.114034213204E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1163617E+00 (-0.1388610E+00)
number of electron 54.0000033 magnetization 0.0000001
augmentation part 2.4872194 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8706
0.8706
free energy = -0.114136481415E+03 energy without entropy= -0.114149220035E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.5519432E-02 (-0.2612712E-02)
number of electron 54.0000033 magnetization 0.0000000
augmentation part 2.4813134 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5140
0.9781 2.0499
free energy = -0.114130961983E+03 energy without entropy= -0.114143695619E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.5044562E-03 (-0.1932504E-02)
number of electron 54.0000033 magnetization 0.0000000
augmentation part 2.4808975 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3673
2.2564 0.9227 0.9227
free energy = -0.114130457527E+03 energy without entropy= -0.114143024491E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.3548758E-03 (-0.4891350E-03)
number of electron 54.0000033 magnetization 0.0000000
augmentation part 2.4813251 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3267
2.4103 1.0454 1.0454 0.8057
free energy = -0.114130812403E+03 energy without entropy= -0.114143084986E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4088004E-04 (-0.8770663E-04)
number of electron 54.0000033 magnetization 0.0000000
augmentation part 2.4805482 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2793
2.3461 1.0160 1.0160 1.0093 1.0093
free energy = -0.114130853283E+03 energy without entropy= -0.114143060996E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3474953E-04 (-0.1170491E-04)
number of electron 54.0000033 magnetization 0.0000000
augmentation part 2.4810337 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3493
2.5057 1.4119 1.3064 0.8784 0.9968 0.9968
free energy = -0.114130888033E+03 energy without entropy= -0.114143096751E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1216910E-03 (-0.6696360E-05)
number of electron 54.0000033 magnetization 0.0000000
augmentation part 2.4811219 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3411
2.5528 1.9308 0.9636 0.9636 1.0014 1.0014 0.9739
free energy = -0.114131009724E+03 energy without entropy= -0.114143190846E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 9) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9163686E-04 (-0.2370969E-05)
number of electron 54.0000033 magnetization 0.0000000
augmentation part 2.4810742 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3714
2.5073 2.0685 1.3067 1.3067 0.9940 0.9940 0.8972 0.8972
free energy = -0.114131101361E+03 energy without entropy= -0.114143253181E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 10) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.1549227E-03 (-0.1627892E-05)
number of electron 54.0000033 magnetization 0.0000000
augmentation part 2.4811146 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4975
3.0973 2.6108 1.5038 1.5038 0.9868 0.9868 0.8895 0.9492 0.9492
free energy = -0.114131256283E+03 energy without entropy= -0.114143381873E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 11) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1390356E-03 (-0.1782620E-05)
number of electron 54.0000033 magnetization 0.0000000
augmentation part 2.4811462 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5188
3.7160 2.5352 1.5546 1.5546 1.0241 1.0241 1.0362 1.0362 0.8535 0.8535
free energy = -0.114131395319E+03 energy without entropy= -0.114143504561E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7235082E-04 (-0.6566186E-06)
number of electron 54.0000033 magnetization 0.0000000
augmentation part 2.4811541 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5220
3.8377 2.5402 1.5094 1.5094 1.2971 1.2971 0.9953 0.9953 0.8974 0.9314
0.9314
free energy = -0.114131467670E+03 energy without entropy= -0.114143578569E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 13) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4577063E-04 (-0.2268146E-06)
number of electron 54.0000033 magnetization 0.0000000
augmentation part 2.4811437 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5887
4.6847 2.5171 1.9685 1.4870 1.4870 1.0133 1.0133 1.1583 1.1583 0.9022
0.9022 0.7720
free energy = -0.114131513440E+03 energy without entropy= -0.114143623138E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 14) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.4616311E-04 (-0.2449466E-06)
number of electron 54.0000033 magnetization 0.0000000
augmentation part 2.4811355 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6315
5.7089 2.5353 2.1102 1.4574 1.4574 1.2883 1.2883 0.9978 0.9978 0.9031
0.9031 0.9011 0.6614
free energy = -0.114131559603E+03 energy without entropy= -0.114143664907E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2311246E-04 (-0.1515534E-06)
number of electron 54.0000033 magnetization 0.0000000
augmentation part 2.4811392 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6705
6.3148 2.7314 2.2258 1.6276 1.6276 1.1932 1.1932 1.0072 1.0072 1.0446
1.0446 0.8800 0.8800 0.6101
free energy = -0.114131582716E+03 energy without entropy= -0.114143686376E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 16) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.1956053E-04 (-0.8189260E-07)
number of electron 54.0000033 magnetization 0.0000001
augmentation part 2.4811419 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7569
7.0707 3.2206 2.4827 1.7206 1.7206 1.3619 1.3619 0.9923 0.9923 1.0442
1.0442 0.9374 0.9374 0.8626 0.6039
free energy = -0.114131602276E+03 energy without entropy= -0.114143706001E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 17) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1700143E-04 (-0.7018638E-07)
number of electron 54.0000033 magnetization 0.0000001
augmentation part 2.4811423 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7383
7.2913 3.5748 2.5512 1.6609 1.6609 1.4097 1.4097 0.9949 0.9949 1.0868
1.0868 0.9262 0.9262 0.8194 0.8194 0.6003
free energy = -0.114131619278E+03 energy without entropy= -0.114143724395E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 18) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6031059E-05 (-0.2444924E-07)
number of electron 54.0000033 magnetization 0.0000001
augmentation part 2.4811423 magnetization 0.0000000
free energy = -0.114131625309E+03 energy without entropy= -0.114143730670E+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 -94.3855 2 -58.5085 3 -58.6758 4 -59.1801 5 -59.3161
6 -59.4795 7 -42.0499 8 -42.0469 9 -42.1231 10 -41.4611
11 -41.2155 12 -41.4121 13 -41.7094 14 -41.6402 15 -41.6645
16 -41.8398 17 -41.7722 18 -41.7188 19 -80.0727 20 -80.1537
21 -80.3635
E-fermi : -5.6122 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 -25.4611 1.00000
2 -24.8652 1.00000
3 -24.3850 1.00000
4 -18.6620 1.00000
5 -17.1560 1.00000
6 -16.6662 1.00000
7 -16.0353 1.00000
8 -14.2422 1.00000
9 -12.9363 1.00000
10 -12.0946 1.00000
11 -11.5940 1.00000
12 -11.0101 1.00000
13 -10.9057 1.00000
14 -10.6790 1.00000
15 -10.5799 1.00000
16 -10.2867 1.00000
17 -10.0640 1.00000
18 -9.8794 1.00000
19 -9.7453 1.00000
20 -8.4170 1.00000
21 -7.4426 1.00000
22 -7.0752 1.00000
23 -6.7196 1.00000
24 -6.5742 1.00000
25 -6.4986 1.00000
26 -6.1377 1.00064
27 -5.7800 0.99936
28 -1.4716 -0.00000
29 -1.2778 -0.00000
30 -1.0673 -0.00000
31 -0.3668 -0.00000
32 -0.1734 0.00000
33 -0.0506 0.00000
34 0.0989 0.00000
35 0.1141 0.00000
36 0.2146 0.00000
37 0.2883 0.00000
38 0.3098 0.00000
39 0.3936 0.00000
40 0.4468 0.00000
41 0.4561 0.00000
42 0.4704 0.00000
43 0.5007 0.00000
44 0.5165 0.00000
45 0.5322 0.00000
46 0.5572 0.00000
47 0.6007 0.00000
48 0.6279 0.00000
49 0.6710 0.00000
50 0.6791 0.00000
51 0.7115 0.00000
52 0.7425 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4611 1.00000
2 -24.8652 1.00000
3 -24.3850 1.00000
4 -18.6620 1.00000
5 -17.1560 1.00000
6 -16.6662 1.00000
7 -16.0353 1.00000
8 -14.2422 1.00000
9 -12.9363 1.00000
10 -12.0946 1.00000
11 -11.5940 1.00000
12 -11.0101 1.00000
13 -10.9057 1.00000
14 -10.6790 1.00000
15 -10.5799 1.00000
16 -10.2867 1.00000
17 -10.0640 1.00000
18 -9.8794 1.00000
19 -9.7453 1.00000
20 -8.4170 1.00000
21 -7.4426 1.00000
22 -7.0752 1.00000
23 -6.7196 1.00000
24 -6.5742 1.00000
25 -6.4986 1.00000
26 -6.1377 1.00064
27 -5.7800 0.99936
28 -1.4716 -0.00000
29 -1.2778 -0.00000
30 -1.0673 -0.00000
31 -0.3668 -0.00000
32 -0.1734 0.00000
33 -0.0506 0.00000
34 0.0989 0.00000
35 0.1141 0.00000
36 0.2146 0.00000
37 0.2883 0.00000
38 0.3098 0.00000
39 0.3936 0.00000
40 0.4468 0.00000
41 0.4561 0.00000
42 0.4704 0.00000
43 0.5007 0.00000
44 0.5165 0.00000
45 0.5322 0.00000
46 0.5572 0.00000
47 0.6007 0.00000
48 0.6279 0.00000
49 0.6710 0.00000
50 0.6791 0.00000
51 0.7115 0.00000
52 0.7425 0.00000
--------------------------------------------------------------------------------------------------------
soft 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 -0.007 0.004 -0.002 -0.014 0.008 -0.005
27.468 38.340 -0.010 0.006 -0.003 -0.019 0.011 -0.006
-0.007 -0.010 4.350 0.005 -0.000 8.116 0.009 -0.000
0.004 0.006 0.005 4.355 0.002 0.009 8.126 0.003
-0.002 -0.003 -0.000 0.002 4.350 -0.000 0.003 8.116
-0.014 -0.019 8.116 0.009 -0.000 15.153 0.016 -0.001
0.008 0.011 0.009 8.126 0.003 0.016 15.172 0.006
-0.005 -0.006 -0.000 0.003 8.116 -0.001 0.006 15.154
pseudopotential strength for first ion, spin component: 2
19.682 27.468 -0.007 0.004 -0.002 -0.014 0.008 -0.005
27.468 38.340 -0.010 0.006 -0.003 -0.019 0.011 -0.006
-0.007 -0.010 4.350 0.005 -0.000 8.116 0.009 -0.000
0.004 0.006 0.005 4.355 0.002 0.009 8.126 0.003
-0.002 -0.003 -0.000 0.002 4.350 -0.000 0.003 8.116
-0.014 -0.019 8.116 0.009 -0.000 15.153 0.016 -0.001
0.008 0.011 0.009 8.126 0.003 0.016 15.172 0.006
-0.005 -0.006 -0.000 0.003 8.116 -0.001 0.006 15.154
total augmentation occupancy for first ion, spin component: 1
9.877 -4.994 -1.264 0.712 -0.171 0.524 -0.296 0.072
-4.994 2.730 0.917 -0.516 0.132 -0.351 0.198 -0.051
-1.264 0.917 5.067 -1.395 -0.496 -1.558 0.463 0.204
0.712 -0.516 -1.395 2.427 -0.607 0.465 -0.605 0.210
-0.171 0.132 -0.496 -0.607 6.348 0.204 0.210 -2.102
0.524 -0.351 -1.558 0.465 0.204 0.505 -0.158 -0.079
-0.296 0.198 0.463 -0.605 0.210 -0.158 0.163 -0.073
0.072 -0.051 0.204 0.210 -2.102 -0.079 -0.073 0.721
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
------------------------ 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 1616.01560 2445.97462 554.86276 82.41398 -688.09307 -468.08557
Hartree 2073.50199 2975.36705 1491.42707 46.34202 -540.14045 -375.81133
E(xc) -215.03991 -214.94871 -215.92607 0.18870 -0.30350 -0.04010
Local -4242.69366 -5985.36115 -2626.08470 -122.62038 1225.66440 840.19130
n-local -88.68505 -92.33007 -100.84871 0.74144 -4.28798 -4.15200
augment 13.37790 14.89944 16.49583 -0.19226 0.67039 0.97345
Kinetic 840.65868 852.17963 876.65189 -7.33230 5.34856 7.35233
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9203059 -3.2750414 -2.4777758 -0.4587971 -1.1416622 0.4280798
in kB -0.2563892 -0.4372664 -0.3308197 -0.0612562 -0.1524288 0.0571550
external PRESSURE = -0.3414918 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
-----------------------------------------------------------------------------------------------
-.168E+02 -.250E+02 0.387E+02 0.174E+02 0.267E+02 -.397E+02 -.310E+00 -.127E+01 0.744E+00 0.102E-03 -.462E-04 -.160E-04
0.394E+01 -.363E+02 0.131E+03 -.356E+01 0.331E+02 -.129E+03 -.274E+00 0.309E+01 -.187E+01 0.328E-04 0.434E-04 0.246E-04
-.678E+02 -.202E+03 0.375E+01 0.681E+02 0.202E+03 -.427E+01 -.602E+00 -.847E+00 0.215E+00 -.229E-04 -.739E-04 0.923E-06
0.147E+03 0.162E+03 -.110E+03 -.152E+03 -.164E+03 0.114E+03 0.519E+01 0.235E+01 -.288E+01 0.169E-03 0.639E-04 -.865E-04
-.234E+03 -.335E+02 0.430E+02 0.240E+03 0.364E+02 -.450E+02 -.583E+01 -.249E+01 0.209E+01 -.164E-04 0.199E-04 -.352E-04
0.184E+03 -.160E+03 -.145E+02 -.187E+03 0.165E+03 0.142E+02 0.366E+01 -.540E+01 0.306E+00 -.509E-04 0.193E-03 -.485E-04
0.207E+02 -.867E+01 0.840E+02 -.230E+02 0.869E+01 -.893E+02 0.204E+01 0.275E+00 0.520E+01 0.942E-05 0.561E-05 0.161E-04
-.475E+01 -.747E+02 0.347E+02 0.444E+01 0.798E+02 -.381E+02 0.402E+00 -.490E+01 0.302E+01 -.402E-05 -.330E-04 0.815E-05
-.371E+02 -.428E+02 -.538E+02 0.398E+02 0.434E+02 0.594E+02 -.269E+01 -.670E+00 -.512E+01 -.909E-05 -.199E-04 -.145E-04
0.140E+01 0.792E+02 -.378E+02 -.608E-01 -.843E+02 0.400E+02 -.139E+01 0.504E+01 -.211E+01 0.185E-04 -.484E-04 0.253E-05
0.413E+02 -.686E+01 -.713E+02 -.427E+02 0.948E+01 0.745E+02 0.183E+01 -.305E+01 -.377E+01 0.158E-05 0.140E-04 0.837E-05
0.707E+02 0.389E+02 0.303E+02 -.749E+02 -.395E+02 -.339E+02 0.420E+01 0.601E+00 0.359E+01 -.171E-04 -.133E-04 -.274E-04
-.773E+02 0.445E+02 0.417E+01 0.818E+02 -.489E+02 -.401E+01 -.402E+01 0.421E+01 -.106E+00 -.234E-04 0.108E-04 -.487E-05
-.382E+02 -.231E+02 0.695E+02 0.379E+02 0.254E+02 -.749E+02 0.145E+00 -.226E+01 0.519E+01 -.949E-05 -.128E-04 0.312E-04
-.548E+02 -.497E+02 -.392E+02 0.564E+02 0.537E+02 0.426E+02 -.138E+01 -.417E+01 -.335E+01 -.139E-04 -.202E-04 -.257E-04
0.892E+02 -.341E+01 0.103E+01 -.948E+02 0.198E+01 -.107E+01 0.548E+01 0.143E+01 0.179E+00 0.234E-04 0.198E-04 -.597E-05
0.164E+02 -.581E+02 -.599E+02 -.155E+02 0.611E+02 0.642E+02 -.107E+01 -.309E+01 -.441E+01 -.768E-06 -.564E-05 -.346E-04
0.255E+02 -.584E+02 0.505E+02 -.244E+02 0.616E+02 -.550E+02 -.107E+01 -.324E+01 0.442E+01 0.418E-05 -.116E-04 0.221E-04
-.785E+02 0.236E+03 -.947E+01 0.109E+03 -.253E+03 0.418E+01 -.300E+02 0.176E+02 0.505E+01 0.189E-03 0.134E-03 0.484E-05
-.153E+03 0.136E+03 -.521E+02 0.148E+03 -.165E+03 0.662E+02 0.425E+01 0.284E+02 -.136E+02 0.204E-03 -.181E-04 -.241E-03
0.177E+03 0.250E+02 -.291E+02 -.184E+03 -.538E+02 0.357E+02 0.764E+01 0.287E+02 -.627E+01 -.101E-03 0.114E-03 -.174E-03
-----------------------------------------------------------------------------------------------
0.138E+02 -.602E+02 0.135E+02 0.284E-13 -.639E-13 -.355E-13 -.138E+02 0.602E+02 -.135E+02 0.485E-03 0.315E-03 -.596E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.29859 9.87133 10.15862 0.295344 0.358976 -0.200240
6.56233 11.47244 9.11368 0.110111 -0.140677 0.015427
7.06874 12.64347 9.55030 -0.301151 -0.657808 -0.301822
4.83914 7.83236 11.35750 -0.542931 0.203680 0.406190
9.12336 10.09698 9.82111 0.003091 0.421569 0.075158
3.92996 11.46841 10.42083 0.065958 0.521037 0.017670
6.15187 11.42806 8.10173 -0.231614 0.289573 -0.169240
6.99927 13.56216 8.97665 0.090315 0.177959 -0.372510
7.55887 12.75965 10.50785 0.037847 -0.045841 0.491412
5.10912 6.84871 11.76986 -0.052493 -0.022546 0.046018
4.45645 8.49519 12.18841 0.402516 -0.428114 -0.576194
4.00981 7.70618 10.64173 -0.018156 -0.023279 0.011432
9.88264 9.31694 9.84173 0.428384 -0.122922 0.056246
9.08532 10.52384 8.81256 -0.164265 0.023158 -0.263391
9.39697 10.92547 10.49721 0.147404 -0.126635 0.055268
2.86885 11.18985 10.39188 -0.119758 0.000965 0.138187
4.14292 12.08555 11.31515 -0.202838 -0.069534 -0.072667
4.14220 12.09810 9.54146 0.041843 -0.051114 -0.041262
6.00001 8.32733 10.72335 0.239738 -0.010929 -0.245080
7.93079 9.48150 10.23279 -0.439249 -0.155589 0.577874
4.68460 10.28181 10.45660 0.209904 -0.141929 0.351524
-----------------------------------------------------------------------------------
total drift: 0.004618 0.010681 -0.007500
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.1316253089 eV
energy without entropy= -114.1437306698 energy(sigma->0) = -114.13566043
d Force = 0.4492558E-01[ 0.923E-03, 0.889E-01] d Energy = 0.4380994E-01 0.112E-02
d Force = 0.1854335E+01[ 0.348E+01, 0.231E+00] d Ewald = 0.1849190E+01 0.514E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1988994E-01 (-0.5667516E+00)
number of electron 54.0000050 magnetization 0.0000001
augmentation part 2.4826255 magnetization 0.0000000
free energy = -0.114151509223E+03 energy without entropy= -0.114163449039E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1033047E-01 (-0.1289178E-01)
number of electron 54.0000050 magnetization 0.0000001
augmentation part 2.4810999 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8638
0.8638
free energy = -0.114161839698E+03 energy without entropy= -0.114173742485E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.1395653E-03 (-0.2817538E-03)
number of electron 54.0000050 magnetization 0.0000000
augmentation part 2.4812320 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5948
0.9679 2.2216
free energy = -0.114161700132E+03 energy without entropy= -0.114173633291E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 4) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3675434E-03 (-0.1925508E-03)
number of electron 54.0000050 magnetization 0.0000000
augmentation part 2.4816656 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3691
2.2475 0.9299 0.9299
free energy = -0.114162067676E+03 energy without entropy= -0.114174033892E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.2138392E-04 (-0.4363462E-04)
number of electron 54.0000050 magnetization 0.0000000
augmentation part 2.4814995 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3919
2.4362 0.8027 1.1643 1.1643
free energy = -0.114162089060E+03 energy without entropy= -0.114174032276E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1044698E-04 (-0.9734224E-05)
number of electron 54.0000050 magnetization 0.0000000
augmentation part 2.4813706 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2514
2.3679 1.0777 1.0777 0.8669 0.8669
free energy = -0.114162099507E+03 energy without entropy= -0.114174032914E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2627246E-05 (-0.1041592E-05)
number of electron 54.0000050 magnetization 0.0000000
augmentation part 2.4813706 magnetization 0.0000000
free energy = -0.114162102134E+03 energy without entropy= -0.114174040493E+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 -94.3673 2 -58.5011 3 -58.6761 4 -59.1752 5 -59.3251
6 -59.4798 7 -42.0289 8 -42.0225 9 -42.0943 10 -41.4531
11 -41.2524 12 -41.4212 13 -41.7017 14 -41.6682 15 -41.7029
16 -41.8309 17 -41.7805 18 -41.7322 19 -80.0668 20 -80.1476
21 -80.3368
E-fermi : -5.6067 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 -25.4321 1.00000
2 -24.8272 1.00000
3 -24.3619 1.00000
4 -18.6742 1.00000
5 -17.1643 1.00000
6 -16.6700 1.00000
7 -16.0548 1.00000
8 -14.2272 1.00000
9 -12.9305 1.00000
10 -12.0786 1.00000
11 -11.5838 1.00000
12 -11.0001 1.00000
13 -10.8878 1.00000
14 -10.6738 1.00000
15 -10.5803 1.00000
16 -10.2964 1.00000
17 -10.0679 1.00000
18 -9.8886 1.00000
19 -9.7498 1.00000
20 -8.3894 1.00000
21 -7.4420 1.00000
22 -7.0779 1.00000
23 -6.7306 1.00000
24 -6.5521 1.00000
25 -6.5045 1.00000
26 -6.1502 1.00042
27 -5.7747 0.99958
28 -1.4249 -0.00000
29 -1.2401 -0.00000
30 -1.0676 -0.00000
31 -0.3797 -0.00000
32 -0.1918 0.00000
33 -0.0581 0.00000
34 0.0938 0.00000
35 0.1052 0.00000
36 0.2066 0.00000
37 0.2951 0.00000
38 0.3010 0.00000
39 0.3745 0.00000
40 0.4443 0.00000
41 0.4531 0.00000
42 0.4676 0.00000
43 0.4959 0.00000
44 0.5065 0.00000
45 0.5273 0.00000
46 0.5643 0.00000
47 0.6024 0.00000
48 0.6342 0.00000
49 0.6540 0.00000
50 0.6789 0.00000
51 0.7186 0.00000
52 0.7443 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4321 1.00000
2 -24.8272 1.00000
3 -24.3619 1.00000
4 -18.6742 1.00000
5 -17.1643 1.00000
6 -16.6700 1.00000
7 -16.0548 1.00000
8 -14.2272 1.00000
9 -12.9305 1.00000
10 -12.0786 1.00000
11 -11.5838 1.00000
12 -11.0001 1.00000
13 -10.8878 1.00000
14 -10.6738 1.00000
15 -10.5803 1.00000
16 -10.2964 1.00000
17 -10.0679 1.00000
18 -9.8886 1.00000
19 -9.7498 1.00000
20 -8.3894 1.00000
21 -7.4420 1.00000
22 -7.0779 1.00000
23 -6.7306 1.00000
24 -6.5521 1.00000
25 -6.5045 1.00000
26 -6.1502 1.00042
27 -5.7747 0.99958
28 -1.4249 -0.00000
29 -1.2401 -0.00000
30 -1.0676 -0.00000
31 -0.3797 -0.00000
32 -0.1918 0.00000
33 -0.0581 0.00000
34 0.0938 0.00000
35 0.1052 0.00000
36 0.2066 0.00000
37 0.2951 0.00000
38 0.3010 0.00000
39 0.3745 0.00000
40 0.4443 0.00000
41 0.4531 0.00000
42 0.4675 0.00000
43 0.4959 0.00000
44 0.5065 0.00000
45 0.5273 0.00000
46 0.5643 0.00000
47 0.6023 0.00000
48 0.6342 0.00000
49 0.6540 0.00000
50 0.6789 0.00000
51 0.7186 0.00000
52 0.7443 0.00000
--------------------------------------------------------------------------------------------------------
soft 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 27.466 -0.007 0.004 -0.003 -0.014 0.008 -0.005
27.466 38.336 -0.010 0.006 -0.003 -0.020 0.011 -0.007
-0.007 -0.010 4.350 0.005 -0.000 8.116 0.009 -0.000
0.004 0.006 0.005 4.355 0.002 0.009 8.126 0.003
-0.003 -0.003 -0.000 0.002 4.350 -0.000 0.003 8.116
-0.014 -0.020 8.116 0.009 -0.000 15.152 0.016 -0.001
0.008 0.011 0.009 8.126 0.003 0.016 15.171 0.006
-0.005 -0.007 -0.000 0.003 8.116 -0.001 0.006 15.153
pseudopotential strength for first ion, spin component: 2
19.680 27.466 -0.007 0.004 -0.003 -0.014 0.008 -0.005
27.466 38.336 -0.010 0.006 -0.003 -0.020 0.011 -0.007
-0.007 -0.010 4.350 0.005 -0.000 8.116 0.009 -0.000
0.004 0.006 0.005 4.355 0.002 0.009 8.126 0.003
-0.003 -0.003 -0.000 0.002 4.350 -0.000 0.003 8.116
-0.014 -0.020 8.116 0.009 -0.000 15.152 0.016 -0.001
0.008 0.011 0.009 8.126 0.003 0.016 15.171 0.006
-0.005 -0.007 -0.000 0.003 8.116 -0.001 0.006 15.153
total augmentation occupancy for first ion, spin component: 1
9.932 -5.027 -1.267 0.758 -0.110 0.525 -0.314 0.048
-5.027 2.748 0.918 -0.548 0.095 -0.352 0.209 -0.037
-1.267 0.918 5.090 -1.397 -0.485 -1.568 0.463 0.200
0.758 -0.548 -1.397 2.451 -0.596 0.465 -0.612 0.207
-0.110 0.095 -0.485 -0.596 6.370 0.200 0.206 -2.111
0.525 -0.352 -1.568 0.465 0.200 0.509 -0.158 -0.078
-0.314 0.209 0.463 -0.612 0.206 -0.158 0.166 -0.072
0.048 -0.037 0.200 0.207 -2.111 -0.078 -0.072 0.725
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
------------------------ 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 1615.40703 2441.51146 557.76729 80.74007 -685.80384 -467.29725
Hartree 2073.55784 2972.46606 1492.48564 45.00778 -538.65078 -375.07033
E(xc) -215.04270 -214.95818 -215.91617 0.18481 -0.30104 -0.04114
Local -4242.19456 -5978.19708 -2629.83898 -119.65171 1221.99712 838.56027
n-local -88.62362 -92.33817 -100.88159 0.75297 -4.35966 -4.15431
augment 13.37463 14.92906 16.48686 -0.18112 0.68332 0.98008
Kinetic 840.27354 852.49703 876.63518 -7.18371 5.48558 7.55289
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3036939 -3.1456544 -2.3176254 -0.3308992 -0.9493037 0.5302015
in kB -0.3075772 -0.4199913 -0.3094372 -0.0441799 -0.1267461 0.0707897
external PRESSURE = -0.3456686 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
-----------------------------------------------------------------------------------------------
-.153E+02 -.242E+02 0.413E+02 0.160E+02 0.259E+02 -.422E+02 -.495E+00 -.121E+01 0.752E+00 0.672E-03 -.448E-02 -.334E-02
0.439E+01 -.355E+02 0.133E+03 -.411E+01 0.321E+02 -.131E+03 -.313E+00 0.304E+01 -.192E+01 0.262E-02 -.202E-02 -.471E-02
-.681E+02 -.202E+03 0.408E+01 0.684E+02 0.203E+03 -.453E+01 -.555E+00 -.730E+00 0.267E+00 0.128E-02 -.156E-02 -.434E-02
0.146E+03 0.163E+03 -.110E+03 -.152E+03 -.165E+03 0.113E+03 0.522E+01 0.232E+01 -.295E+01 -.723E-03 -.440E-02 -.143E-02
-.233E+03 -.312E+02 0.437E+02 0.239E+03 0.339E+02 -.457E+02 -.588E+01 -.247E+01 0.213E+01 0.794E-02 -.260E-02 -.267E-02
0.184E+03 -.158E+03 -.137E+02 -.187E+03 0.164E+03 0.134E+02 0.370E+01 -.538E+01 0.350E+00 -.472E-02 0.313E-03 -.209E-03
0.208E+02 -.850E+01 0.839E+02 -.230E+02 0.853E+01 -.892E+02 0.203E+01 0.284E+00 0.517E+01 0.595E-03 -.647E-03 -.578E-03
-.491E+01 -.748E+02 0.344E+02 0.461E+01 0.798E+02 -.377E+02 0.379E+00 -.489E+01 0.296E+01 0.340E-03 0.631E-03 -.780E-03
-.368E+02 -.430E+02 -.537E+02 0.395E+02 0.436E+02 0.593E+02 -.265E+01 -.690E+00 -.509E+01 0.912E-03 0.503E-03 -.218E-03
0.956E+00 0.792E+02 -.378E+02 0.402E+00 -.842E+02 0.399E+02 -.143E+01 0.501E+01 -.209E+01 0.138E-04 -.605E-03 -.215E-03
0.412E+02 -.675E+01 -.716E+02 -.427E+02 0.950E+01 0.749E+02 0.184E+01 -.309E+01 -.383E+01 -.281E-03 -.132E-02 -.336E-03
0.707E+02 0.389E+02 0.303E+02 -.750E+02 -.396E+02 -.339E+02 0.421E+01 0.607E+00 0.359E+01 0.964E-05 -.633E-03 -.377E-03
-.767E+02 0.450E+02 0.423E+01 0.810E+02 -.493E+02 -.407E+01 -.396E+01 0.421E+01 -.105E+00 0.114E-02 -.419E-03 -.713E-03
-.381E+02 -.228E+02 0.696E+02 0.378E+02 0.251E+02 -.751E+02 0.152E+00 -.225E+01 0.522E+01 0.129E-02 -.586E-03 -.914E-03
-.554E+02 -.497E+02 -.388E+02 0.571E+02 0.539E+02 0.423E+02 -.145E+01 -.422E+01 -.336E+01 0.147E-02 -.490E-03 -.667E-03
0.889E+02 -.305E+01 0.101E+01 -.944E+02 0.160E+01 -.106E+01 0.545E+01 0.144E+01 0.169E+00 -.127E-02 0.158E-03 -.211E-03
0.166E+02 -.584E+02 -.595E+02 -.157E+02 0.615E+02 0.639E+02 -.105E+01 -.313E+01 -.441E+01 -.108E-02 0.561E-03 0.303E-04
0.254E+02 -.581E+02 0.508E+02 -.243E+02 0.612E+02 -.553E+02 -.109E+01 -.322E+01 0.445E+01 -.928E-03 0.599E-03 -.589E-03
-.774E+02 0.236E+03 -.647E+01 0.108E+03 -.254E+03 0.108E+01 -.299E+02 0.175E+02 0.514E+01 -.763E-04 -.410E-02 -.151E-01
-.154E+03 0.132E+03 -.566E+02 0.149E+03 -.160E+03 0.713E+02 0.414E+01 0.276E+02 -.142E+02 -.517E-02 0.742E-02 0.141E-01
0.175E+03 0.225E+02 -.333E+02 -.182E+03 -.508E+02 0.405E+02 0.737E+01 0.283E+02 -.679E+01 0.453E-02 -.248E-02 0.119E-01
-----------------------------------------------------------------------------------------------
0.142E+02 -.591E+02 0.146E+02 0.000E+00 0.199E-12 0.497E-13 -.142E+02 0.591E+02 -.146E+02 0.855E-02 -.161E-01 -.114E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.29785 9.87270 10.15418 0.219820 0.449468 -0.126366
6.56328 11.47100 9.10807 -0.027274 -0.330880 -0.141065
7.06740 12.63749 9.54657 -0.188387 -0.374580 -0.187830
4.84056 7.83072 11.35446 -0.447442 0.122627 0.320208
9.12883 10.09557 9.82382 -0.080599 0.259035 0.095443
3.92183 11.47434 10.42444 0.116980 0.393848 0.020973
6.15147 11.42546 8.09519 -0.203659 0.309163 -0.133996
7.00107 13.56267 8.97841 0.083277 0.100459 -0.355863
7.55501 12.75710 10.50792 0.004332 -0.086714 0.425059
5.11810 6.84762 11.76604 -0.074487 0.001177 0.026316
4.46238 8.48975 12.18342 0.356692 -0.345839 -0.482693
4.01036 7.70317 10.64094 -0.036226 -0.038754 0.009046
9.88234 9.30692 9.84437 0.353611 -0.088874 0.056804
9.08923 10.51788 8.81514 -0.178101 0.030211 -0.307194
9.41288 10.92153 10.49239 0.170997 -0.045109 0.130343
2.85997 11.19080 10.39650 -0.044734 -0.006523 0.128162
4.13006 12.09727 11.31419 -0.192257 -0.053755 -0.039782
4.13555 12.09750 9.54221 0.034896 -0.033386 -0.066529
5.99793 8.32930 10.71433 0.229120 -0.056837 -0.260800
7.92784 9.49601 10.24812 -0.236601 -0.141201 0.544750
4.68784 10.29054 10.47025 0.140043 -0.063538 0.345015
-----------------------------------------------------------------------------------
total drift: 0.002506 0.022401 -0.025408
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.1621021338 eV
energy without entropy= -114.1740404929 energy(sigma->0) = -114.16608159
d Force = 0.3052544E-01[ 0.277E-01, 0.333E-01] d Energy = 0.3047682E-01 0.486E-04
d Force = 0.2167182E+01[ 0.232E+01, 0.202E+01] d Ewald = 0.2167318E+01-0.136E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.030477 1 .order -0.030525 -0.033302 -0.027749
(g-gl).g = 0.229E+00 g.g = 0.213E+00 gl.gl = 0.126E+00
g(Force) = 0.213E+00 g(Stress)= 0.000E+00 ortho = 0.930E-03
gamma = 1.81735
trial = 0.15482
opt step = 0.61927 (harmonic = 0.92839) maximal distance =0.06365323
next E = -114.231477 (d E = -0.09985)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.4539063E-01 (-0.5099761E+01)
number of electron 54.0000109 magnetization 0.0000000
augmentation part 2.4838832 magnetization 0.0000000
free energy = -0.114116708879E+03 energy without entropy= -0.114128418286E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1050335E+00 (-0.1238525E+00)
number of electron 54.0000109 magnetization 0.0000000
augmentation part 2.4846779 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8407
0.8407
free energy = -0.114221742338E+03 energy without entropy= -0.114233424916E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.3903634E-02 (-0.2199956E-02)
number of electron 54.0000108 magnetization 0.0000000
augmentation part 2.4817522 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5439
0.9756 2.1122
free energy = -0.114217838704E+03 energy without entropy= -0.114229536884E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 4) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8183303E-03 (-0.1808669E-02)
number of electron 54.0000109 magnetization 0.0000000
augmentation part 2.4802014 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3512
2.2172 0.9181 0.9181
free energy = -0.114218657034E+03 energy without entropy= -0.114230376241E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.2516606E-03 (-0.3820526E-03)
number of electron 54.0000109 magnetization 0.0000000
augmentation part 2.4807392 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3666
2.4233 1.1114 1.1114 0.8205
free energy = -0.114218908694E+03 energy without entropy= -0.114230609247E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1206512E-03 (-0.1073675E-03)
number of electron 54.0000108 magnetization 0.0000000
augmentation part 2.4807159 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2591
2.3571 0.9413 0.9413 1.0278 1.0278
free energy = -0.114219029346E+03 energy without entropy= -0.114230723880E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2716905E-04 (-0.1224585E-04)
number of electron 54.0000108 magnetization 0.0000000
augmentation part 2.4808695 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3544
2.4920 1.4752 1.2271 0.8323 1.0500 1.0500
free energy = -0.114219056515E+03 energy without entropy= -0.114230753399E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1267554E-03 (-0.8608738E-05)
number of electron 54.0000108 magnetization 0.0000000
augmentation part 2.4808815 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3125
2.5712 1.8762 0.9296 0.9296 1.0246 0.9281 0.9281
free energy = -0.114219183270E+03 energy without entropy= -0.114230879441E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5614306E-04 (-0.1119373E-05)
number of electron 54.0000108 magnetization 0.0000000
augmentation part 2.4809075 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3326
2.5326 2.0419 1.0018 1.0018 1.1507 1.1507 0.8908 0.8908
free energy = -0.114219239413E+03 energy without entropy= -0.114230934756E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8187154E-04 (-0.2065669E-05)
number of electron 54.0000108 magnetization 0.0000000
augmentation part 2.4809245 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3607
2.6088 2.0966 1.4503 1.4503 0.9850 0.9850 0.8316 0.9195 0.9195
free energy = -0.114219321285E+03 energy without entropy= -0.114231015782E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7928213E-04 (-0.4030906E-06)
number of electron 54.0000108 magnetization 0.0000000
augmentation part 2.4809293 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4788
3.5355 2.5258 1.7697 0.9874 0.9874 1.0777 1.0777 1.0938 0.8662 0.8662
free energy = -0.114219400567E+03 energy without entropy= -0.114231094487E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 12) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.6790217E-04 (-0.5266620E-06)
number of electron 54.0000108 magnetization 0.0000000
augmentation part 2.4809230 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5143
4.0751 2.5072 1.5868 1.0029 1.0029 1.3341 1.3341 1.1393 0.9299 0.9299
0.8149
free energy = -0.114219468469E+03 energy without entropy= -0.114231162202E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4173403E-04 (-0.2534674E-06)
number of electron 54.0000108 magnetization 0.0000000
augmentation part 2.4809115 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5579
4.7641 2.4622 1.9545 1.5143 1.5143 0.9937 0.9937 0.9800 0.9800 0.8386
0.8386 0.8606
free energy = -0.114219510203E+03 energy without entropy= -0.114231204417E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 14) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1939327E-04 (-0.8507590E-07)
number of electron 54.0000108 magnetization 0.0000000
augmentation part 2.4809110 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5754
5.1970 2.5135 2.1304 1.4527 1.4527 0.9945 0.9945 1.1925 1.1925 0.9094
0.9094 0.8454 0.6956
free energy = -0.114219529596E+03 energy without entropy= -0.114231223668E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1360578E-04 (-0.5545387E-07)
number of electron 54.0000108 magnetization -0.0000000
augmentation part 2.4809139 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6643
6.3495 2.6746 2.3787 1.6446 1.4561 1.4561 0.9942 0.9942 1.0139 1.0139
0.9319 0.8907 0.8907 0.6113
free energy = -0.114219543202E+03 energy without entropy= -0.114231237077E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 16) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1037252E-04 (-0.3447072E-07)
number of electron 54.0000108 magnetization -0.0000000
augmentation part 2.4809154 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6876
6.7893 2.9834 2.5176 1.6724 1.6724 0.9884 0.9884 1.0868 1.0868 1.1441
1.1441 0.9067 0.9067 0.8209 0.6064
free energy = -0.114219553575E+03 energy without entropy= -0.114231247480E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5890074E-05 (-0.1680706E-07)
number of electron 54.0000108 magnetization -0.0000000
augmentation part 2.4809154 magnetization 0.0000000
free energy = -0.114219559465E+03 energy without entropy= -0.114231253476E+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 -94.3114 2 -58.4799 3 -58.6724 4 -59.1608 5 -59.3515
6 -59.4714 7 -41.9649 8 -41.9411 9 -41.9991 10 -41.4266
11 -41.3651 12 -41.4471 13 -41.6783 14 -41.7495 15 -41.8126
16 -41.7952 17 -41.7918 18 -41.7588 19 -80.0487 20 -80.1159
21 -80.2403
E-fermi : -5.5862 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 -25.3374 1.00000
2 -24.6876 1.00000
3 -24.2775 1.00000
4 -18.7071 1.00000
5 -17.1783 1.00000
6 -16.6662 1.00000
7 -16.1114 1.00000
8 -14.1763 1.00000
9 -12.9033 1.00000
10 -12.0095 1.00000
11 -11.5472 1.00000
12 -10.9623 1.00000
13 -10.8244 1.00000
14 -10.6547 1.00000
15 -10.5634 1.00000
16 -10.3145 1.00000
17 -10.0746 1.00000
18 -9.9057 1.00000
19 -9.7565 1.00000
20 -8.3033 1.00000
21 -7.4242 1.00000
22 -7.0767 1.00000
23 -6.7631 1.00000
24 -6.5232 1.00000
25 -6.4697 1.00000
26 -6.1815 1.00011
27 -5.7545 0.99989
28 -1.3490 -0.00000
29 -1.1416 -0.00000
30 -0.9935 -0.00000
31 -0.3592 -0.00000
32 -0.1817 0.00000
33 -0.0493 0.00000
34 0.1007 0.00000
35 0.1083 0.00000
36 0.2075 0.00000
37 0.2927 0.00000
38 0.3064 0.00000
39 0.3802 0.00000
40 0.4495 0.00000
41 0.4554 0.00000
42 0.4648 0.00000
43 0.4930 0.00000
44 0.5160 0.00000
45 0.5391 0.00000
46 0.5554 0.00000
47 0.5946 0.00000
48 0.6289 0.00000
49 0.6659 0.00000
50 0.6704 0.00000
51 0.7078 0.00000
52 0.7450 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3374 1.00000
2 -24.6876 1.00000
3 -24.2775 1.00000
4 -18.7071 1.00000
5 -17.1783 1.00000
6 -16.6662 1.00000
7 -16.1114 1.00000
8 -14.1763 1.00000
9 -12.9033 1.00000
10 -12.0095 1.00000
11 -11.5472 1.00000
12 -10.9623 1.00000
13 -10.8244 1.00000
14 -10.6547 1.00000
15 -10.5634 1.00000
16 -10.3145 1.00000
17 -10.0746 1.00000
18 -9.9057 1.00000
19 -9.7565 1.00000
20 -8.3033 1.00000
21 -7.4242 1.00000
22 -7.0767 1.00000
23 -6.7631 1.00000
24 -6.5232 1.00000
25 -6.4697 1.00000
26 -6.1815 1.00011
27 -5.7545 0.99989
28 -1.3490 -0.00000
29 -1.1416 -0.00000
30 -0.9935 -0.00000
31 -0.3592 -0.00000
32 -0.1817 0.00000
33 -0.0493 0.00000
34 0.1007 0.00000
35 0.1083 0.00000
36 0.2075 0.00000
37 0.2928 0.00000
38 0.3064 0.00000
39 0.3802 0.00000
40 0.4495 0.00000
41 0.4555 0.00000
42 0.4648 0.00000
43 0.4930 0.00000
44 0.5161 0.00000
45 0.5391 0.00000
46 0.5555 0.00000
47 0.5946 0.00000
48 0.6289 0.00000
49 0.6659 0.00000
50 0.6704 0.00000
51 0.7078 0.00000
52 0.7450 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.675 27.458 -0.008 0.003 -0.002 -0.016 0.006 -0.005
27.458 38.325 -0.012 0.005 -0.003 -0.022 0.009 -0.007
-0.008 -0.012 4.349 0.004 -0.000 8.115 0.008 -0.001
0.003 0.005 0.004 4.354 0.002 0.008 8.125 0.003
-0.002 -0.003 -0.000 0.002 4.350 -0.001 0.003 8.115
-0.016 -0.022 8.115 0.008 -0.001 15.150 0.015 -0.001
0.006 0.009 0.008 8.125 0.003 0.015 15.168 0.006
-0.005 -0.007 -0.001 0.003 8.115 -0.001 0.006 15.151
pseudopotential strength for first ion, spin component: 2
19.675 27.458 -0.008 0.003 -0.002 -0.016 0.006 -0.005
27.458 38.325 -0.012 0.005 -0.003 -0.022 0.009 -0.007
-0.008 -0.012 4.349 0.004 -0.000 8.115 0.008 -0.001
0.003 0.005 0.004 4.354 0.002 0.008 8.125 0.003
-0.002 -0.003 -0.000 0.002 4.350 -0.001 0.003 8.115
-0.016 -0.022 8.115 0.008 -0.001 15.150 0.015 -0.001
0.006 0.009 0.008 8.125 0.003 0.015 15.168 0.006
-0.005 -0.007 -0.001 0.003 8.115 -0.001 0.006 15.151
total augmentation occupancy for first ion, spin component: 1
10.062 -5.104 -1.270 0.895 0.060 0.526 -0.368 -0.018
-5.104 2.790 0.916 -0.641 -0.010 -0.352 0.242 0.002
-1.270 0.916 5.154 -1.399 -0.439 -1.594 0.463 0.182
0.895 -0.641 -1.399 2.521 -0.553 0.465 -0.634 0.192
0.060 -0.010 -0.439 -0.553 6.400 0.182 0.191 -2.125
0.526 -0.352 -1.594 0.465 0.182 0.519 -0.158 -0.071
-0.368 0.242 0.463 -0.634 0.191 -0.158 0.173 -0.067
-0.018 0.002 0.182 0.192 -2.125 -0.071 -0.067 0.730
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000
------------------------ 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 1610.62941 2427.61758 568.15791 76.17352 -677.35119 -463.81599
Hartree 2072.00939 2962.86495 1496.48362 41.04582 -533.17022 -372.35546
E(xc) -215.02897 -214.95975 -215.86053 0.17291 -0.29058 -0.04335
Local -4236.19530 -5955.23091 -2643.50659 -111.17715 1208.44807 832.13485
n-local -88.41247 -92.32605 -100.92333 0.77274 -4.57218 -4.16300
augment 13.36481 15.01448 16.43860 -0.15027 0.71947 0.99854
Kinetic 839.06876 853.24728 876.37594 -6.73596 5.87049 8.12639
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6202313 -2.8282647 -1.8902371 0.1016129 -0.3461411 0.8819804
in kB -0.4833544 -0.3776151 -0.2523746 0.0135668 -0.0462149 0.1177574
external PRESSURE = -0.3711147 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 -.218E+02 0.491E+02 0.120E+02 0.235E+02 -.498E+02 -.103E+01 -.102E+01 0.791E+00 0.626E-04 0.156E-04 -.201E-05
0.571E+01 -.329E+02 0.137E+03 -.573E+01 0.291E+02 -.136E+03 -.426E+00 0.285E+01 -.207E+01 -.544E-04 0.572E-07 -.367E-05
-.689E+02 -.204E+03 0.504E+01 0.695E+02 0.205E+03 -.529E+01 -.407E+00 -.372E+00 0.418E+00 -.721E-04 -.639E-04 -.163E-04
0.144E+03 0.164E+03 -.109E+03 -.150E+03 -.167E+03 0.112E+03 0.529E+01 0.223E+01 -.319E+01 0.468E-04 0.337E-05 -.793E-04
-.231E+03 -.240E+02 0.451E+02 0.237E+03 0.262E+02 -.472E+02 -.599E+01 -.239E+01 0.225E+01 -.362E-05 -.483E-04 0.287E-04
0.184E+03 -.153E+03 -.114E+02 -.188E+03 0.158E+03 0.110E+02 0.380E+01 -.532E+01 0.482E+00 -.896E-04 0.196E-03 -.486E-05
0.210E+02 -.800E+01 0.837E+02 -.231E+02 0.806E+01 -.889E+02 0.203E+01 0.309E+00 0.510E+01 -.225E-05 0.229E-05 0.900E-05
-.537E+01 -.750E+02 0.333E+02 0.512E+01 0.797E+02 -.364E+02 0.311E+00 -.486E+01 0.277E+01 -.771E-05 -.139E-04 -.102E-04
-.362E+02 -.435E+02 -.535E+02 0.386E+02 0.441E+02 0.588E+02 -.253E+01 -.746E+00 -.500E+01 -.144E-04 -.193E-04 -.371E-05
-.378E+00 0.790E+02 -.375E+02 0.177E+01 -.839E+02 0.395E+02 -.154E+01 0.493E+01 -.206E+01 -.114E-05 -.587E-05 -.281E-04
0.411E+02 -.644E+01 -.722E+02 -.427E+02 0.958E+01 0.761E+02 0.188E+01 -.322E+01 -.403E+01 0.712E-05 -.176E-05 -.296E-04
0.708E+02 0.390E+02 0.302E+02 -.752E+02 -.397E+02 -.338E+02 0.425E+01 0.626E+00 0.359E+01 0.986E-05 -.934E-05 -.540E-05
-.749E+02 0.464E+02 0.440E+01 0.788E+02 -.506E+02 -.423E+01 -.378E+01 0.423E+01 -.102E+00 0.190E-04 -.978E-05 -.677E-05
-.379E+02 -.217E+02 0.700E+02 0.375E+02 0.239E+02 -.757E+02 0.174E+00 -.222E+01 0.532E+01 0.110E-04 -.123E-04 0.168E-06
-.572E+02 -.497E+02 -.376E+02 0.592E+02 0.543E+02 0.413E+02 -.167E+01 -.436E+01 -.338E+01 0.698E-06 -.179E-04 -.532E-05
0.881E+02 -.199E+01 0.960E+00 -.933E+02 0.498E+00 -.101E+01 0.535E+01 0.147E+01 0.143E+00 -.130E-04 0.246E-04 -.378E-06
0.173E+02 -.592E+02 -.585E+02 -.165E+02 0.624E+02 0.629E+02 -.100E+01 -.326E+01 -.441E+01 -.957E-05 0.696E-06 -.189E-04
0.252E+02 -.570E+02 0.516E+02 -.240E+02 0.601E+02 -.563E+02 -.114E+01 -.315E+01 0.455E+01 -.731E-05 0.670E-05 0.105E-04
-.741E+02 0.238E+03 0.250E+01 0.104E+03 -.255E+03 -.820E+01 -.293E+02 0.175E+02 0.540E+01 -.498E-04 -.214E-05 -.572E-04
-.157E+03 0.121E+03 -.698E+02 0.153E+03 -.146E+03 0.863E+02 0.374E+01 0.254E+02 -.160E+02 -.533E-06 0.162E-03 0.168E-03
0.171E+03 0.149E+02 -.458E+02 -.178E+03 -.420E+02 0.545E+02 0.658E+01 0.272E+02 -.834E+01 0.113E-03 0.204E-03 0.792E-04
-----------------------------------------------------------------------------------------------
0.154E+02 -.558E+02 0.178E+02 0.000E+00 -.185E-12 -.639E-13 -.154E+02 0.558E+02 -.178E+02 -.554E-04 0.411E-03 0.235E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.29564 9.87680 10.14085 -0.005650 0.715732 0.100569
6.56614 11.46668 9.09122 -0.439587 -0.916566 -0.623187
7.06340 12.61956 9.53540 0.160928 0.502218 0.171314
4.84481 7.82578 11.34535 -0.157311 -0.137610 0.040959
9.14525 10.09135 9.83196 -0.361214 -0.233250 0.178245
3.89746 11.49212 10.43530 0.272981 0.025316 0.043472
6.15029 11.41767 8.07556 -0.120328 0.365740 -0.029450
7.00647 13.56422 8.98369 0.059383 -0.136108 -0.312634
7.54346 12.74944 10.50813 -0.092305 -0.209480 0.226788
5.14506 6.84433 11.75457 -0.143454 0.080586 -0.037043
4.48014 8.47342 12.16847 0.215326 -0.084612 -0.186398
4.01203 7.69417 10.63857 -0.087746 -0.083504 0.001513
9.88146 9.27685 9.85231 0.122870 0.031580 0.062776
9.10094 10.50000 8.82289 -0.224883 0.051478 -0.439039
9.46062 10.90972 10.47791 0.248064 0.187397 0.343557
2.83333 11.19365 10.41038 0.176397 -0.022300 0.100062
4.09147 12.13242 11.31133 -0.161320 -0.010215 0.047943
4.11558 12.09567 9.54449 0.014715 0.014834 -0.140443
5.99171 8.33522 10.68730 0.197170 -0.195465 -0.295323
7.91899 9.53953 10.29413 0.371265 -0.098006 0.439781
4.69758 10.31673 10.51118 -0.045301 0.152237 0.306538
-----------------------------------------------------------------------------------
total drift: 0.005231 0.031320 -0.041063
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.2195594648 eV
energy without entropy= -114.2312534765 energy(sigma->0) = -114.22345747
d Force = 0.5703900E-01[ 0.308E-01, 0.832E-01] d Energy = 0.5745733E-01-0.418E-03
d Force = 0.8275710E+01[ 0.960E+01, 0.695E+01] d Ewald = 0.8280761E+01-0.505E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.5653904E+00 (-0.2024296E+02)
number of electron 54.0000071 magnetization -0.0000000
augmentation part 2.4766820 magnetization 0.0000001
free energy = -0.113654163156E+03 energy without entropy= -0.113665969155E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.5407501E+00 (-0.6219933E+00)
number of electron 54.0000070 magnetization -0.0000000
augmentation part 2.4953961 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7631
0.7631
free energy = -0.114194913259E+03 energy without entropy= -0.114206790387E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 3) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) : 0.2608548E-01 (-0.1197151E-01)
number of electron 54.0000070 magnetization -0.0000000
augmentation part 2.4809673 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4194
0.9620 1.8769
free energy = -0.114168827784E+03 energy without entropy= -0.114180588860E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.3134613E-02 (-0.9665105E-02)
number of electron 54.0000070 magnetization -0.0000000
augmentation part 2.4687554 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3065
2.1030 0.9082 0.9082
free energy = -0.114165693170E+03 energy without entropy= -0.114177350663E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.6363549E-03 (-0.1899710E-02)
number of electron 54.0000070 magnetization -0.0000000
augmentation part 2.4725849 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3201
2.3762 1.0318 1.0318 0.8403
free energy = -0.114166329525E+03 energy without entropy= -0.114178005706E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5747620E-03 (-0.4887030E-03)
number of electron 54.0000070 magnetization -0.0000000
augmentation part 2.4731249 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2667
2.3188 0.9890 0.9890 1.0183 1.0183
free energy = -0.114166904287E+03 energy without entropy= -0.114178589208E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.9397147E-04 (-0.4862969E-04)
number of electron 54.0000070 magnetization -0.0000000
augmentation part 2.4738376 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3421
2.4715 1.5909 1.0312 1.0312 1.0674 0.8605
free energy = -0.114166998259E+03 energy without entropy= -0.114178676358E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3192398E-03 (-0.3516834E-04)
number of electron 54.0000070 magnetization -0.0000000
augmentation part 2.4737042 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3137
2.5370 1.8816 1.0089 1.0089 0.9179 0.9209 0.9209
free energy = -0.114167317499E+03 energy without entropy= -0.114178992595E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 9) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1349470E-03 (-0.8712558E-05)
number of electron 54.0000070 magnetization -0.0000000
augmentation part 2.4737699 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2926
2.5583 1.9228 0.9724 0.9724 0.9121 0.9121 1.0453 1.0453
free energy = -0.114167452446E+03 energy without entropy= -0.114179130946E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1557274E-03 (-0.3946741E-05)
number of electron 54.0000070 magnetization -0.0000000
augmentation part 2.4739015 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3671
2.5143 2.2257 1.6465 0.9608 0.9608 1.2719 0.8360 0.9441 0.9441
free energy = -0.114167608173E+03 energy without entropy= -0.114179287415E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 11) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2753648E-03 (-0.2492803E-05)
number of electron 54.0000070 magnetization -0.0000000
augmentation part 2.4738790 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4789
3.6571 2.4831 1.7571 0.9711 0.9711 1.0772 1.0772 0.9036 0.9460 0.9460
free energy = -0.114167883538E+03 energy without entropy= -0.114179562799E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1680197E-03 (-0.1729809E-05)
number of electron 54.0000070 magnetization -0.0000000
augmentation part 2.4738481 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4880
4.0364 2.4495 1.7694 0.9877 0.9877 1.2497 1.2497 0.9555 0.9555 0.8970
0.8304
free energy = -0.114168051557E+03 energy without entropy= -0.114179730359E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8543728E-04 (-0.4062379E-06)
number of electron 54.0000070 magnetization -0.0000000
augmentation part 2.4738395 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5890
4.6750 2.5451 2.0692 1.5144 1.5144 0.9703 0.9703 0.9842 0.9842 0.8611
0.9898 0.9898
free energy = -0.114168136995E+03 energy without entropy= -0.114179815786E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 14) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.7738498E-04 (-0.4554003E-06)
number of electron 54.0000070 magnetization -0.0000000
augmentation part 2.4738354 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6235
5.4841 2.6402 2.2973 1.4557 1.4557 0.9713 0.9713 0.9981 0.9981 1.0681
1.0681 0.8486 0.8486
free energy = -0.114168214380E+03 energy without entropy= -0.114179893190E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3610667E-04 (-0.1584062E-06)
number of electron 54.0000070 magnetization -0.0000000
augmentation part 2.4738360 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6936
6.4770 2.8343 2.4476 1.7626 1.3831 1.3831 0.9636 0.9636 1.0006 1.0006
1.0349 0.9033 0.9033 0.6535
free energy = -0.114168250486E+03 energy without entropy= -0.114179929311E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 16) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2100236E-04 (-0.9609998E-07)
number of electron 54.0000070 magnetization 0.0000000
augmentation part 2.4738377 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6972
6.7256 3.0678 2.4322 1.6484 1.5831 1.5831 0.9654 0.9654 1.0298 1.0298
1.0049 1.0049 0.9516 0.8549 0.6113
free energy = -0.114168271489E+03 energy without entropy= -0.114179950423E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1327513E-04 (-0.5220324E-07)
number of electron 54.0000070 magnetization 0.0000000
augmentation part 2.4738379 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7811
7.4513 3.5766 2.5665 1.9630 1.9630 1.3287 1.3287 0.9642 0.9642 1.0173
1.0173 1.0181 1.0181 0.8591 0.8591 0.6026
free energy = -0.114168284764E+03 energy without entropy= -0.114179963822E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 18) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1205958E-04 (-0.2987254E-07)
number of electron 54.0000070 magnetization 0.0000000
augmentation part 2.4738370 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7662
7.7171 3.8555 2.6229 1.9441 1.9441 1.4033 1.4033 0.9645 0.9645 1.0684
1.0684 0.9455 0.9455 0.8714 0.8714 0.8348 0.6002
free energy = -0.114168296823E+03 energy without entropy= -0.114179975923E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 19) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4611540E-05 (-0.1141051E-07)
number of electron 54.0000070 magnetization 0.0000000
augmentation part 2.4738370 magnetization -0.0000000
free energy = -0.114168301435E+03 energy without entropy= -0.114179980487E+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 -94.2227 2 -58.4707 3 -58.6859 4 -59.1518 5 -59.4203
6 -59.4643 7 -41.8685 8 -41.7900 9 -41.8259 10 -41.3798
11 -41.6284 12 -41.5112 13 -41.6272 14 -41.9196 15 -42.0224
16 -41.7268 17 -41.8066 18 -41.8117 19 -80.0398 20 -80.0212
21 -80.0249
E-fermi : -5.5608 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 -25.1576 1.00000
2 -24.3507 1.00000
3 -24.0594 1.00000
4 -18.7959 1.00000
5 -17.1859 1.00000
6 -16.6360 1.00000
7 -16.2338 1.00000
8 -14.0895 1.00000
9 -12.8359 1.00000
10 -11.8146 1.00000
11 -11.4817 1.00000
12 -10.9027 1.00000
13 -10.7187 1.00000
14 -10.6152 1.00000
15 -10.4948 1.00000
16 -10.3139 1.00000
17 -10.0962 1.00000
18 -9.9271 1.00000
19 -9.7593 1.00000
20 -8.1613 1.00000
21 -7.3679 1.00000
22 -7.0480 1.00000
23 -6.8397 1.00000
24 -6.5354 1.00000
25 -6.4341 1.00000
26 -6.1625 1.00009
27 -5.7291 0.99991
28 -1.3373 -0.00000
29 -1.0980 -0.00000
30 -0.6803 -0.00000
31 -0.3371 -0.00000
32 -0.1914 0.00000
33 -0.0503 0.00000
34 0.0868 0.00000
35 0.1061 0.00000
36 0.2117 0.00000
37 0.2878 0.00000
38 0.3059 0.00000
39 0.3819 0.00000
40 0.4493 0.00000
41 0.4581 0.00000
42 0.4628 0.00000
43 0.4900 0.00000
44 0.5186 0.00000
45 0.5451 0.00000
46 0.5512 0.00000
47 0.5940 0.00000
48 0.6285 0.00000
49 0.6686 0.00000
50 0.6787 0.00000
51 0.7022 0.00000
52 0.7380 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1576 1.00000
2 -24.3507 1.00000
3 -24.0594 1.00000
4 -18.7959 1.00000
5 -17.1859 1.00000
6 -16.6360 1.00000
7 -16.2338 1.00000
8 -14.0895 1.00000
9 -12.8359 1.00000
10 -11.8146 1.00000
11 -11.4817 1.00000
12 -10.9027 1.00000
13 -10.7187 1.00000
14 -10.6152 1.00000
15 -10.4948 1.00000
16 -10.3139 1.00000
17 -10.0962 1.00000
18 -9.9271 1.00000
19 -9.7593 1.00000
20 -8.1613 1.00000
21 -7.3679 1.00000
22 -7.0480 1.00000
23 -6.8397 1.00000
24 -6.5354 1.00000
25 -6.4341 1.00000
26 -6.1625 1.00009
27 -5.7291 0.99991
28 -1.3373 -0.00000
29 -1.0980 -0.00000
30 -0.6803 -0.00000
31 -0.3371 -0.00000
32 -0.1914 0.00000
33 -0.0503 0.00000
34 0.0868 0.00000
35 0.1061 0.00000
36 0.2117 0.00000
37 0.2878 0.00000
38 0.3059 0.00000
39 0.3819 0.00000
40 0.4493 0.00000
41 0.4581 0.00000
42 0.4628 0.00000
43 0.4900 0.00000
44 0.5186 0.00000
45 0.5451 0.00000
46 0.5512 0.00000
47 0.5940 0.00000
48 0.6285 0.00000
49 0.6686 0.00000
50 0.6787 0.00000
51 0.7022 0.00000
52 0.7380 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.665 27.445 -0.010 0.002 -0.003 -0.018 0.003 -0.005
27.445 38.307 -0.013 0.002 -0.004 -0.025 0.004 -0.007
-0.010 -0.013 4.349 0.004 -0.000 8.113 0.007 -0.000
0.002 0.002 0.004 4.353 0.002 0.007 8.122 0.004
-0.003 -0.004 -0.000 0.002 4.348 -0.000 0.004 8.113
-0.018 -0.025 8.113 0.007 -0.000 15.148 0.014 -0.001
0.003 0.004 0.007 8.122 0.004 0.014 15.164 0.007
-0.005 -0.007 -0.000 0.004 8.113 -0.001 0.007 15.147
pseudopotential strength for first ion, spin component: 2
19.665 27.445 -0.010 0.002 -0.003 -0.018 0.003 -0.005
27.445 38.307 -0.013 0.002 -0.004 -0.025 0.004 -0.007
-0.010 -0.013 4.349 0.004 -0.000 8.113 0.007 -0.000
0.002 0.002 0.004 4.353 0.002 0.007 8.122 0.004
-0.003 -0.004 -0.000 0.002 4.348 -0.000 0.004 8.113
-0.018 -0.025 8.113 0.007 -0.000 15.148 0.014 -0.001
0.003 0.004 0.007 8.122 0.004 0.014 15.164 0.007
-0.005 -0.007 -0.000 0.004 8.113 -0.001 0.007 15.147
total augmentation occupancy for first ion, spin component: 1
10.177 -5.171 -1.276 1.148 0.348 0.527 -0.469 -0.132
-5.171 2.827 0.912 -0.813 -0.187 -0.352 0.303 0.069
-1.276 0.912 5.265 -1.400 -0.291 -1.641 0.459 0.124
1.148 -0.813 -1.400 2.663 -0.431 0.463 -0.682 0.147
0.348 -0.187 -0.291 -0.431 6.300 0.125 0.145 -2.088
0.527 -0.352 -1.641 0.463 0.125 0.537 -0.156 -0.049
-0.469 0.303 0.459 -0.682 0.145 -0.156 0.190 -0.050
-0.132 0.069 0.124 0.147 -2.088 -0.049 -0.050 0.717
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
------------------------ 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 1588.02375 2397.96447 596.08456 69.34887 -653.73165 -452.16077
Hartree 2061.46429 2940.01276 1508.10520 33.39428 -517.89206 -364.83767
E(xc) -214.89358 -214.83417 -215.61894 0.15078 -0.25663 -0.04115
Local -4204.42995 -5903.46812 -2681.19579 -96.51465 1170.57966 812.80448
n-local -87.89378 -92.01818 -100.58751 0.82582 -5.05273 -4.13881
augment 13.33460 15.12784 16.31946 -0.08820 0.78592 1.02723
Kinetic 836.63637 853.93792 874.91796 -5.88029 6.45951 9.12893
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.8141574 -2.3333384 -1.0309233 1.2366119 0.8920228 1.7822480
in kB -0.9097907 -0.3115352 -0.1376435 0.1651060 0.1190982 0.2379565
external PRESSURE = -0.4529898 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
-----------------------------------------------------------------------------------------------
-.323E+01 -.167E+02 0.641E+02 0.482E+01 0.185E+02 -.644E+02 -.200E+01 -.653E+00 0.899E+00 -.136E-03 0.549E-04 0.943E-05
0.822E+01 -.273E+02 0.146E+03 -.884E+01 0.227E+02 -.145E+03 -.644E+00 0.237E+01 -.228E+01 -.237E-04 0.108E-04 0.306E-04
-.706E+02 -.207E+03 0.699E+01 0.716E+02 0.209E+03 -.672E+01 -.115E+00 0.379E+00 0.693E+00 -.392E-04 -.382E-04 0.170E-06
0.141E+03 0.167E+03 -.106E+03 -.146E+03 -.170E+03 0.109E+03 0.548E+01 0.203E+01 -.368E+01 -.209E-04 0.626E-04 -.214E-04
-.225E+03 -.102E+02 0.462E+02 0.230E+03 0.113E+02 -.482E+02 -.609E+01 -.223E+01 0.245E+01 0.957E-04 0.538E-04 -.602E-04
0.184E+03 -.143E+03 -.757E+01 -.188E+03 0.147E+03 0.697E+01 0.395E+01 -.517E+01 0.714E+00 0.625E-04 -.101E-03 0.252E-04
0.214E+02 -.705E+01 0.833E+02 -.233E+02 0.716E+01 -.881E+02 0.202E+01 0.353E+00 0.496E+01 0.664E-06 0.126E-05 0.139E-04
-.626E+01 -.751E+02 0.311E+02 0.608E+01 0.792E+02 -.337E+02 0.185E+00 -.476E+01 0.240E+01 -.478E-05 -.169E-04 0.386E-05
-.348E+02 -.446E+02 -.530E+02 0.369E+02 0.450E+02 0.577E+02 -.231E+01 -.843E+00 -.481E+01 -.115E-04 -.974E-05 -.915E-05
-.300E+01 0.785E+02 -.369E+02 0.444E+01 -.830E+02 0.387E+02 -.174E+01 0.476E+01 -.198E+01 -.483E-05 0.614E-05 -.881E-05
0.406E+02 -.583E+01 -.735E+02 -.426E+02 0.983E+01 0.785E+02 0.194E+01 -.348E+01 -.447E+01 0.638E-06 0.136E-04 -.205E-04
0.710E+02 0.390E+02 0.299E+02 -.755E+02 -.399E+02 -.335E+02 0.432E+01 0.665E+00 0.358E+01 0.401E-05 0.133E-04 0.421E-05
-.709E+02 0.488E+02 0.460E+01 0.740E+02 -.527E+02 -.442E+01 -.341E+01 0.423E+01 -.904E-01 0.641E-05 0.112E-04 -.762E-05
-.373E+02 -.194E+02 0.705E+02 0.367E+02 0.217E+02 -.767E+02 0.217E+00 -.215E+01 0.551E+01 0.473E-05 -.589E-06 0.791E-05
-.606E+02 -.492E+02 -.348E+02 0.631E+02 0.543E+02 0.389E+02 -.214E+01 -.457E+01 -.336E+01 0.224E-05 -.647E-05 -.153E-04
0.863E+02 0.280E-01 0.820E+00 -.909E+02 -.159E+01 -.862E+00 0.515E+01 0.153E+01 0.956E-01 0.601E-05 -.644E-05 0.483E-05
0.188E+02 -.605E+02 -.561E+02 -.180E+02 0.641E+02 0.606E+02 -.885E+00 -.350E+01 -.436E+01 0.503E-05 -.141E-04 -.384E-05
0.247E+02 -.546E+02 0.532E+02 -.235E+02 0.577E+02 -.582E+02 -.123E+01 -.300E+01 0.474E+01 0.861E-05 -.863E-05 0.393E-05
-.677E+02 0.240E+03 0.203E+02 0.960E+02 -.257E+03 -.265E+02 -.282E+02 0.173E+02 0.588E+01 -.107E-03 0.127E-03 -.440E-05
-.162E+03 0.978E+02 -.950E+02 0.161E+03 -.118E+03 0.115E+03 0.271E+01 0.206E+02 -.195E+02 -.542E-04 0.845E-04 -.899E-04
0.163E+03 0.513E+00 -.694E+02 -.169E+03 -.249E+02 0.810E+02 0.504E+01 0.249E+02 -.114E+02 0.388E-04 -.402E-04 0.892E-04
-----------------------------------------------------------------------------------------------
0.177E+02 -.488E+02 0.241E+02 0.568E-13 0.817E-13 0.142E-12 -.177E+02 0.488E+02 -.240E+02 -.167E-03 0.197E-03 -.478E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.29122 9.88500 10.11420 -0.415829 1.165840 0.620712
6.57184 11.45802 9.05751 -1.264853 -2.163542 -1.615455
7.05539 12.58369 9.51307 0.890306 2.398871 0.960622
4.85330 7.81591 11.32712 0.461777 -0.748834 -0.631738
9.17809 10.08291 9.84823 -0.953386 -1.180530 0.426729
3.84870 11.52769 10.45701 0.578830 -0.661923 0.113855
6.14792 11.40210 8.03631 0.043519 0.463023 0.170556
7.01728 13.56732 8.99425 0.004185 -0.626669 -0.250500
7.52034 12.73412 10.50855 -0.265962 -0.460202 -0.169620
5.19898 6.83777 11.73163 -0.298238 0.265016 -0.176368
4.51566 8.44077 12.13857 -0.086967 0.510492 0.497295
4.01535 7.67616 10.63383 -0.180020 -0.170184 -0.013348
9.87969 9.21671 9.86819 -0.346198 0.347031 0.094552
9.12438 10.46423 8.83837 -0.341396 0.090202 -0.695855
9.55610 10.88608 10.44895 0.397501 0.584313 0.714336
2.78005 11.19935 10.43814 0.613655 -0.028333 0.052797
4.01429 12.20274 11.30561 -0.105790 0.048345 0.170363
4.07563 12.09201 9.54903 -0.020926 0.079343 -0.265895
5.97926 8.34706 10.63322 0.120691 -0.438652 -0.313819
7.90129 9.62658 10.38614 1.513180 0.000365 0.170334
4.71704 10.36911 10.59305 -0.344081 0.526027 0.140448
-----------------------------------------------------------------------------------
total drift: 0.009452 0.005208 0.014216
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.1683014349 eV
energy without entropy= -114.1799804866 energy(sigma->0) = -114.17219445
d Force =-0.5577313E-01[-0.173E+00, 0.617E-01] d Energy =-0.5125803E-01-0.452E-02
d Force = 0.2426919E+02[ 0.293E+02, 0.192E+02] d Ewald = 0.2433205E+02-0.629E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1937995E+00 (-0.1103644E+02)
number of electron 54.0000092 magnetization 0.0000000
augmentation part 2.4711789 magnetization -0.0000001
free energy = -0.113974497370E+03 energy without entropy= -0.113986165743E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2717517E+00 (-0.3217935E+00)
number of electron 54.0000092 magnetization 0.0000000
augmentation part 2.5014426 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7407
0.7407
free energy = -0.114246249117E+03 energy without entropy= -0.114258025561E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1843788E-01 (-0.6828455E-02)
number of electron 54.0000092 magnetization 0.0000000
augmentation part 2.4876836 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4205
0.9490 1.8920
free energy = -0.114227811234E+03 energy without entropy= -0.114239492137E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2158188E-03 (-0.7330618E-02)
number of electron 54.0000091 magnetization 0.0000000
augmentation part 2.4737780 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3114
2.0582 0.9380 0.9380
free energy = -0.114227595415E+03 energy without entropy= -0.114239220184E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.3435866E-03 (-0.1442926E-02)
number of electron 54.0000091 magnetization 0.0000000
augmentation part 2.4786052 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3192
2.4032 1.0262 1.0262 0.8211
free energy = -0.114227251828E+03 energy without entropy= -0.114238901646E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4380118E-03 (-0.2762765E-03)
number of electron 54.0000091 magnetization 0.0000000
augmentation part 2.4796338 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2567
2.3438 0.9488 0.9488 1.0209 1.0209
free energy = -0.114227689840E+03 energy without entropy= -0.114239347884E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2604361E-04 (-0.2182369E-04)
number of electron 54.0000091 magnetization 0.0000000
augmentation part 2.4797756 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3505
2.5134 1.5566 1.0352 1.0352 1.1567 0.8058
free energy = -0.114227715884E+03 energy without entropy= -0.114239366897E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1821260E-03 (-0.2075853E-04)
number of electron 54.0000091 magnetization 0.0000000
augmentation part 2.4795968 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3140
2.5092 1.8186 1.0508 1.0508 0.9154 0.9267 0.9267
free energy = -0.114227898010E+03 energy without entropy= -0.114239546778E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 9) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.6909691E-04 (-0.7194016E-05)
number of electron 54.0000091 magnetization 0.0000000
augmentation part 2.4797020 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2960
2.5636 1.9340 0.9871 0.9871 0.8394 0.9502 1.0533 1.0533
free energy = -0.114227967106E+03 energy without entropy= -0.114239620510E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7850422E-04 (-0.2629479E-05)
number of electron 54.0000091 magnetization 0.0000000
augmentation part 2.4798581 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3316
2.5658 2.0346 1.3162 1.3162 0.9908 0.9908 0.8373 0.9664 0.9664
free energy = -0.114228045611E+03 energy without entropy= -0.114239699768E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 11) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1290101E-03 (-0.6172722E-06)
number of electron 54.0000091 magnetization -0.0000000
augmentation part 2.4798850 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4577
3.4064 2.5435 1.6859 0.9841 0.9841 1.2486 0.9784 0.9784 0.8837 0.8837
free energy = -0.114228174621E+03 energy without entropy= -0.114239829051E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 12) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1331236E-03 (-0.1292351E-05)
number of electron 54.0000091 magnetization -0.0000000
augmentation part 2.4798723 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4926
4.0639 2.5003 1.6263 0.9938 0.9938 1.3371 1.0888 1.0888 0.9555 0.9555
0.8142
free energy = -0.114228307744E+03 energy without entropy= -0.114239962144E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5852083E-04 (-0.3653312E-06)
number of electron 54.0000091 magnetization -0.0000000
augmentation part 2.4798257 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5775
4.6754 2.4916 2.0438 1.4472 1.4472 0.9815 0.9815 1.0808 1.0808 0.8412
0.9293 0.9293
free energy = -0.114228366265E+03 energy without entropy= -0.114240020671E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 14) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.4198000E-04 (-0.1824089E-06)
number of electron 54.0000091 magnetization -0.0000000
augmentation part 2.4798265 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6486
5.5896 2.5145 2.5145 1.5507 1.5507 0.9880 0.9880 1.1002 1.1002 0.9123
0.9123 0.8556 0.8556
free energy = -0.114228408245E+03 energy without entropy= -0.114240062779E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 15) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2545452E-04 (-0.1224037E-06)
number of electron 54.0000091 magnetization -0.0000000
augmentation part 2.4798316 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6583
6.2102 2.7658 2.5113 1.5219 1.5219 0.9897 0.9897 1.1366 1.1366 0.9758
0.9758 0.9450 0.8575 0.6786
free energy = -0.114228433700E+03 energy without entropy= -0.114240088016E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 16) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1069637E-04 (-0.5516178E-07)
number of electron 54.0000091 magnetization -0.0000000
augmentation part 2.4798330 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7122
6.6566 3.0522 2.2669 2.2669 1.4730 1.4730 0.9892 0.9892 1.1180 1.1180
0.9681 0.9681 0.8984 0.8344 0.6105
free energy = -0.114228444396E+03 energy without entropy= -0.114240098625E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 17) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.9412512E-05 (-0.3106269E-07)
number of electron 54.0000091 magnetization -0.0000000
augmentation part 2.4798330 magnetization 0.0000000
free energy = -0.114228453809E+03 energy without entropy= -0.114240108074E+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 -94.2853 2 -58.4737 3 -58.6738 4 -59.1557 5 -59.3677
6 -59.4688 7 -41.9360 8 -41.9005 9 -41.9522 10 -41.4134
11 -41.4296 12 -41.4623 13 -41.6650 14 -41.7933 15 -41.8700
16 -41.7780 17 -41.7966 18 -41.7736 19 -80.0430 20 -80.0951
21 -80.1866
E-fermi : -5.5780 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 -25.2887 1.00000
2 -24.6055 1.00000
3 -24.2277 1.00000
4 -18.7280 1.00000
5 -17.1830 1.00000
6 -16.6613 1.00000
7 -16.1423 1.00000
8 -14.1522 1.00000
9 -12.8876 1.00000
10 -11.9658 1.00000
11 -11.5293 1.00000
12 -10.9443 1.00000
13 -10.7925 1.00000
14 -10.6468 1.00000
15 -10.5486 1.00000
16 -10.3203 1.00000
17 -10.0794 1.00000
18 -9.9138 1.00000
19 -9.7588 1.00000
20 -8.2624 1.00000
21 -7.4109 1.00000
22 -7.0739 1.00000
23 -6.7831 1.00000
24 -6.5273 1.00000
25 -6.4408 1.00000
26 -6.1930 1.00006
27 -5.7463 0.99994
28 -1.3351 -0.00000
29 -1.1235 -0.00000
30 -0.9116 -0.00000
31 -0.3524 -0.00000
32 -0.1749 0.00000
33 -0.0461 0.00000
34 0.0946 0.00000
35 0.1045 0.00000
36 0.2148 0.00000
37 0.2824 0.00000
38 0.3136 0.00000
39 0.4034 0.00000
40 0.4467 0.00000
41 0.4641 0.00000
42 0.4697 0.00000
43 0.4950 0.00000
44 0.5040 0.00000
45 0.5428 0.00000
46 0.5547 0.00000
47 0.6072 0.00000
48 0.6525 0.00000
49 0.6705 0.00000
50 0.6831 0.00000
51 0.7059 0.00000
52 0.7427 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2887 1.00000
2 -24.6055 1.00000
3 -24.2277 1.00000
4 -18.7280 1.00000
5 -17.1830 1.00000
6 -16.6613 1.00000
7 -16.1423 1.00000
8 -14.1522 1.00000
9 -12.8876 1.00000
10 -11.9658 1.00000
11 -11.5293 1.00000
12 -10.9443 1.00000
13 -10.7925 1.00000
14 -10.6468 1.00000
15 -10.5486 1.00000
16 -10.3203 1.00000
17 -10.0794 1.00000
18 -9.9138 1.00000
19 -9.7588 1.00000
20 -8.2624 1.00000
21 -7.4109 1.00000
22 -7.0739 1.00000
23 -6.7831 1.00000
24 -6.5273 1.00000
25 -6.4408 1.00000
26 -6.1930 1.00006
27 -5.7463 0.99994
28 -1.3351 -0.00000
29 -1.1235 -0.00000
30 -0.9116 -0.00000
31 -0.3524 -0.00000
32 -0.1749 0.00000
33 -0.0461 0.00000
34 0.0946 0.00000
35 0.1045 0.00000
36 0.2148 0.00000
37 0.2824 0.00000
38 0.3136 0.00000
39 0.4034 0.00000
40 0.4467 0.00000
41 0.4641 0.00000
42 0.4697 0.00000
43 0.4950 0.00000
44 0.5040 0.00000
45 0.5429 0.00000
46 0.5547 0.00000
47 0.6072 0.00000
48 0.6525 0.00000
49 0.6706 0.00000
50 0.6832 0.00000
51 0.7060 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
19.672 27.454 -0.009 0.003 -0.002 -0.016 0.005 -0.005
27.454 38.320 -0.012 0.004 -0.003 -0.023 0.008 -0.007
-0.009 -0.012 4.349 0.004 -0.000 8.114 0.008 -0.001
0.003 0.004 0.004 4.354 0.002 0.008 8.124 0.003
-0.002 -0.003 -0.000 0.002 4.349 -0.001 0.003 8.115
-0.016 -0.023 8.114 0.008 -0.001 15.150 0.015 -0.001
0.005 0.008 0.008 8.124 0.003 0.015 15.167 0.006
-0.005 -0.007 -0.001 0.003 8.115 -0.001 0.006 15.150
pseudopotential strength for first ion, spin component: 2
19.672 27.454 -0.009 0.003 -0.002 -0.016 0.005 -0.005
27.454 38.320 -0.012 0.004 -0.003 -0.023 0.008 -0.007
-0.009 -0.012 4.349 0.004 -0.000 8.114 0.008 -0.001
0.003 0.004 0.004 4.354 0.002 0.008 8.124 0.003
-0.002 -0.003 -0.000 0.002 4.349 -0.001 0.003 8.115
-0.016 -0.023 8.114 0.008 -0.001 15.150 0.015 -0.001
0.005 0.008 0.008 8.124 0.003 0.015 15.167 0.006
-0.005 -0.007 -0.001 0.003 8.115 -0.001 0.006 15.150
total augmentation occupancy for first ion, spin component: 1
10.111 -5.133 -1.272 0.966 0.144 0.527 -0.396 -0.051
-5.133 2.806 0.915 -0.689 -0.062 -0.352 0.259 0.021
-1.272 0.915 5.185 -1.399 -0.407 -1.607 0.462 0.170
0.966 -0.689 -1.399 2.558 -0.525 0.465 -0.646 0.181
0.144 -0.062 -0.407 -0.525 6.395 0.170 0.180 -2.124
0.527 -0.352 -1.607 0.465 0.170 0.524 -0.157 -0.066
-0.396 0.259 0.462 -0.646 0.180 -0.157 0.177 -0.063
-0.051 0.021 0.170 0.181 -2.124 -0.066 -0.063 0.730
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
------------------------ 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 1606.35719 2420.05180 574.59468 74.07088 -671.98846 -461.33839
Hartree 2070.19083 2957.32941 1499.07557 38.99770 -529.70034 -370.64333
E(xc) -215.00705 -214.94296 -215.81332 0.16678 -0.28337 -0.04371
Local -4230.37570 -5942.36444 -2652.10077 -107.01749 1199.85287 827.86795
n-local -88.28817 -92.27564 -100.87975 0.78463 -4.69305 -4.16437
augment 13.35922 15.05130 16.41776 -0.13367 0.73788 1.00857
Kinetic 838.42746 853.52922 876.11517 -6.50407 6.05079 8.40899
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.3920790 -2.6771536 -1.6465099 0.3647491 -0.0236715 1.0956993
in kB -0.5864075 -0.3574396 -0.2198334 0.0486994 -0.0031605 0.1462920
external PRESSURE = -0.3878935 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
-----------------------------------------------------------------------------------------------
-.879E+01 -.205E+02 0.531E+02 0.997E+01 0.222E+02 -.537E+02 -.130E+01 -.927E+00 0.821E+00 0.509E-04 0.610E-04 -.231E-04
0.639E+01 -.315E+02 0.140E+03 -.656E+01 0.275E+02 -.138E+03 -.486E+00 0.274E+01 -.213E+01 0.553E-04 0.514E-05 -.538E-04
-.694E+02 -.205E+03 0.555E+01 0.700E+02 0.206E+03 -.568E+01 -.330E+00 -.177E+00 0.493E+00 0.360E-04 0.130E-04 -.336E-04
0.143E+03 0.165E+03 -.108E+03 -.149E+03 -.168E+03 0.111E+03 0.534E+01 0.218E+01 -.331E+01 -.181E-03 -.941E-04 0.165E-03
-.230E+03 -.203E+02 0.456E+02 0.235E+03 0.222E+02 -.477E+02 -.603E+01 -.235E+01 0.231E+01 -.113E-03 -.309E-04 0.632E-04
0.185E+03 -.150E+03 -.103E+02 -.188E+03 0.156E+03 0.984E+01 0.385E+01 -.529E+01 0.550E+00 0.367E-04 -.885E-04 0.146E-04
0.211E+02 -.775E+01 0.836E+02 -.232E+02 0.782E+01 -.887E+02 0.203E+01 0.322E+00 0.506E+01 0.618E-05 -.149E-05 0.141E-05
-.561E+01 -.750E+02 0.327E+02 0.538E+01 0.796E+02 -.357E+02 0.277E+00 -.484E+01 0.267E+01 0.924E-06 0.733E-05 0.643E-05
-.358E+02 -.438E+02 -.534E+02 0.382E+02 0.443E+02 0.585E+02 -.247E+01 -.773E+00 -.495E+01 0.892E-05 0.148E-04 0.452E-05
-.107E+01 0.789E+02 -.374E+02 0.248E+01 -.837E+02 0.393E+02 -.159E+01 0.489E+01 -.204E+01 -.336E-05 -.148E-05 0.317E-04
0.410E+02 -.628E+01 -.726E+02 -.427E+02 0.963E+01 0.767E+02 0.189E+01 -.329E+01 -.414E+01 -.107E-04 -.540E-05 0.349E-04
0.709E+02 0.390E+02 0.301E+02 -.753E+02 -.397E+02 -.337E+02 0.427E+01 0.636E+00 0.359E+01 -.181E-04 -.544E-06 0.492E-05
-.739E+02 0.471E+02 0.447E+01 0.776E+02 -.512E+02 -.430E+01 -.368E+01 0.424E+01 -.992E-01 -.325E-04 0.633E-05 0.167E-04
-.377E+02 -.211E+02 0.701E+02 0.373E+02 0.234E+02 -.760E+02 0.185E+00 -.221E+01 0.537E+01 -.213E-04 0.811E-05 0.308E-05
-.582E+02 -.496E+02 -.369E+02 0.602E+02 0.544E+02 0.407E+02 -.179E+01 -.442E+01 -.338E+01 -.652E-05 0.105E-04 0.134E-04
0.877E+02 -.145E+01 0.927E+00 -.927E+02 -.659E-01 -.973E+00 0.530E+01 0.149E+01 0.130E+00 0.784E-05 -.490E-05 0.153E-05
0.177E+02 -.596E+02 -.579E+02 -.169E+02 0.629E+02 0.623E+02 -.971E+00 -.332E+01 -.440E+01 -.343E-05 0.126E-04 0.136E-04
0.251E+02 -.564E+02 0.521E+02 -.239E+02 0.595E+02 -.568E+02 -.116E+01 -.312E+01 0.460E+01 -.243E-05 0.456E-05 -.680E-05
-.724E+02 0.238E+03 0.720E+01 0.102E+03 -.256E+03 -.130E+02 -.290E+02 0.174E+02 0.554E+01 0.863E-04 0.122E-03 -.134E-03
-.158E+03 0.115E+03 -.766E+02 0.155E+03 -.139E+03 0.940E+02 0.349E+01 0.242E+02 -.170E+02 -.730E-04 0.125E-03 0.174E-03
0.169E+03 0.110E+02 -.522E+02 -.176E+03 -.374E+02 0.617E+02 0.617E+01 0.267E+02 -.915E+01 0.147E-04 0.507E-04 0.127E-03
-----------------------------------------------------------------------------------------------
0.161E+02 -.540E+02 0.194E+02 -.284E-13 0.924E-13 -.142E-13 -.161E+02 0.540E+02 -.194E+02 -.162E-03 0.214E-03 0.425E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.29448 9.87895 10.13385 -0.120777 0.838853 0.232195
6.56764 11.46440 9.08237 -0.658562 -1.234886 -0.883135
7.06129 12.61014 9.52954 0.348564 0.985165 0.367140
4.84704 7.82319 11.34056 0.001505 -0.285070 -0.123410
9.15387 10.08914 9.83623 -0.514235 -0.489927 0.228314
3.88466 11.50146 10.44100 0.356411 -0.168351 0.059649
6.14967 11.41358 8.06525 -0.077113 0.393905 0.022455
7.00931 13.56503 8.98646 0.045692 -0.262632 -0.294800
7.53739 12.74542 10.50824 -0.140697 -0.274205 0.120783
5.15922 6.84261 11.74855 -0.181494 0.126286 -0.074080
4.48946 8.46485 12.16062 0.138096 0.062935 -0.021078
4.01290 7.68944 10.63733 -0.113568 -0.106158 -0.004242
9.88100 9.26106 9.85648 -0.000959 0.105360 0.066917
9.10710 10.49061 8.82695 -0.252972 0.062465 -0.509035
9.48569 10.90351 10.47031 0.288518 0.301879 0.446676
2.81934 11.19515 10.41767 0.291976 -0.026634 0.084524
4.07121 12.15088 11.30983 -0.145687 0.009255 0.084881
4.10509 12.09471 9.54568 0.004584 0.036314 -0.178223
5.98844 8.33833 10.67310 0.178274 -0.261968 -0.306293
7.91434 9.56239 10.31828 0.685675 -0.070836 0.392578
4.70269 10.33048 10.53268 -0.133233 0.258249 0.288184
-----------------------------------------------------------------------------------
total drift: 0.009948 0.017934 0.001049
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.2284538086 eV
energy without entropy= -114.2401080739 energy(sigma->0) = -114.23233856
d Force = 0.6180952E-01[-0.412E-02, 0.128E+00] d Energy = 0.6015237E-01 0.166E-02
d Force =-0.1890429E+02[-0.162E+02,-0.216E+02] d Ewald =-0.1893096E+02 0.267E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1820378E-01 (-0.5942324E+00)
number of electron 54.0000061 magnetization -0.0000000
augmentation part 2.4787498 magnetization 0.0000000
free energy = -0.114246648175E+03 energy without entropy= -0.114258338550E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1073150E-01 (-0.1348384E-01)
number of electron 54.0000062 magnetization -0.0000000
augmentation part 2.4774286 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8698
0.8698
free energy = -0.114257379676E+03 energy without entropy= -0.114269064905E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 3) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) : 0.4467991E-04 (-0.2383534E-03)
number of electron 54.0000062 magnetization -0.0000000
augmentation part 2.4776932 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5359
1.0057 2.0661
free energy = -0.114257334996E+03 energy without entropy= -0.114269023493E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3229965E-03 (-0.1796349E-03)
number of electron 54.0000062 magnetization -0.0000000
augmentation part 2.4778180 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3718
2.2764 0.9195 0.9195
free energy = -0.114257657992E+03 energy without entropy= -0.114269353280E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.4459008E-04 (-0.4173850E-04)
number of electron 54.0000062 magnetization -0.0000000
augmentation part 2.4778642 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3769
2.4200 0.8044 1.1416 1.1416
free energy = -0.114257702583E+03 energy without entropy= -0.114269392953E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6910876E-05 (-0.1114933E-04)
number of electron 54.0000062 magnetization -0.0000000
augmentation part 2.4778186 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2553
2.3735 1.0657 1.0657 0.8859 0.8859
free energy = -0.114257709493E+03 energy without entropy= -0.114269397289E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1812385E-05 (-0.1406514E-05)
number of electron 54.0000062 magnetization -0.0000000
augmentation part 2.4778186 magnetization -0.0000000
free energy = -0.114257711306E+03 energy without entropy= -0.114269400275E+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 -94.2843 2 -58.4943 3 -58.7002 4 -59.1511 5 -59.3736
6 -59.4732 7 -41.9710 8 -41.9182 9 -41.9631 10 -41.4196
11 -41.4633 12 -41.4727 13 -41.6480 14 -41.7774 15 -41.8559
16 -41.7670 17 -41.8001 18 -41.7784 19 -80.0330 20 -80.0850
21 -80.1724
E-fermi : -5.5990 XC(G=0): -0.2599 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2593 1.00000
2 -24.5789 1.00000
3 -24.2031 1.00000
4 -18.7121 1.00000
5 -17.1711 1.00000
6 -16.6541 1.00000
7 -16.1494 1.00000
8 -14.1815 1.00000
9 -12.8834 1.00000
10 -11.9476 1.00000
11 -11.5245 1.00000
12 -10.9311 1.00000
13 -10.7765 1.00000
14 -10.6424 1.00000
15 -10.5296 1.00000
16 -10.3197 1.00000
17 -10.0794 1.00000
18 -9.9192 1.00000
19 -9.7612 1.00000
20 -8.2811 1.00000
21 -7.3897 1.00000
22 -7.0626 1.00000
23 -6.7978 1.00000
24 -6.5143 1.00000
25 -6.4228 1.00000
26 -6.1963 1.00010
27 -5.7672 0.99990
28 -1.3561 -0.00000
29 -1.1419 -0.00000
30 -0.8770 -0.00000
31 -0.3632 -0.00000
32 -0.1859 0.00000
33 -0.0565 0.00000
34 0.0921 0.00000
35 0.1064 0.00000
36 0.2097 0.00000
37 0.2889 0.00000
38 0.3023 0.00000
39 0.3806 0.00000
40 0.4549 0.00000
41 0.4578 0.00000
42 0.4697 0.00000
43 0.4969 0.00000
44 0.5057 0.00000
45 0.5412 0.00000
46 0.5597 0.00000
47 0.5982 0.00000
48 0.6504 0.00000
49 0.6563 0.00000
50 0.6838 0.00000
51 0.7189 0.00000
52 0.7405 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2593 1.00000
2 -24.5789 1.00000
3 -24.2031 1.00000
4 -18.7121 1.00000
5 -17.1711 1.00000
6 -16.6541 1.00000
7 -16.1494 1.00000
8 -14.1815 1.00000
9 -12.8834 1.00000
10 -11.9476 1.00000
11 -11.5245 1.00000
12 -10.9311 1.00000
13 -10.7765 1.00000
14 -10.6424 1.00000
15 -10.5296 1.00000
16 -10.3197 1.00000
17 -10.0794 1.00000
18 -9.9192 1.00000
19 -9.7612 1.00000
20 -8.2811 1.00000
21 -7.3897 1.00000
22 -7.0626 1.00000
23 -6.7978 1.00000
24 -6.5143 1.00000
25 -6.4228 1.00000
26 -6.1963 1.00010
27 -5.7672 0.99990
28 -1.3561 -0.00000
29 -1.1419 -0.00000
30 -0.8770 -0.00000
31 -0.3632 -0.00000
32 -0.1859 0.00000
33 -0.0565 0.00000
34 0.0921 0.00000
35 0.1064 0.00000
36 0.2097 0.00000
37 0.2889 0.00000
38 0.3023 0.00000
39 0.3806 0.00000
40 0.4549 0.00000
41 0.4579 0.00000
42 0.4698 0.00000
43 0.4969 0.00000
44 0.5057 0.00000
45 0.5412 0.00000
46 0.5597 0.00000
47 0.5983 0.00000
48 0.6504 0.00000
49 0.6563 0.00000
50 0.6838 0.00000
51 0.7189 0.00000
52 0.7405 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.672 27.454 -0.009 0.003 -0.002 -0.016 0.005 -0.005
27.454 38.319 -0.012 0.004 -0.003 -0.022 0.008 -0.006
-0.009 -0.012 4.349 0.004 -0.000 8.114 0.008 -0.000
0.003 0.004 0.004 4.354 0.002 0.008 8.124 0.003
-0.002 -0.003 -0.000 0.002 4.349 -0.000 0.003 8.115
-0.016 -0.022 8.114 0.008 -0.000 15.149 0.015 -0.001
0.005 0.008 0.008 8.124 0.003 0.015 15.167 0.006
-0.005 -0.006 -0.000 0.003 8.115 -0.001 0.006 15.150
pseudopotential strength for first ion, spin component: 2
19.672 27.454 -0.009 0.003 -0.002 -0.016 0.005 -0.005
27.454 38.319 -0.012 0.004 -0.003 -0.022 0.008 -0.006
-0.009 -0.012 4.349 0.004 -0.000 8.114 0.008 -0.000
0.003 0.004 0.004 4.354 0.002 0.008 8.124 0.003
-0.002 -0.003 -0.000 0.002 4.349 -0.000 0.003 8.115
-0.016 -0.022 8.114 0.008 -0.000 15.149 0.015 -0.001
0.005 0.008 0.008 8.124 0.003 0.015 15.167 0.006
-0.005 -0.006 -0.000 0.003 8.115 -0.001 0.006 15.150
total augmentation occupancy for first ion, spin component: 1
10.079 -5.112 -1.230 0.976 0.159 0.511 -0.401 -0.057
-5.112 2.792 0.890 -0.700 -0.071 -0.343 0.263 0.025
-1.230 0.890 5.181 -1.398 -0.389 -1.606 0.460 0.162
0.976 -0.700 -1.398 2.582 -0.511 0.463 -0.653 0.176
0.159 -0.071 -0.389 -0.511 6.345 0.163 0.175 -2.105
0.511 -0.343 -1.606 0.463 0.163 0.523 -0.157 -0.064
-0.401 0.263 0.460 -0.653 0.175 -0.157 0.179 -0.061
-0.057 0.025 0.162 0.176 -2.105 -0.064 -0.061 0.723
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000
------------------------ 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 1602.32788 2413.01916 580.25468 71.30351 -669.02577 -459.62638
Hartree 2067.80433 2952.53381 1501.22122 37.38197 -526.82572 -369.20456
E(xc) -214.94384 -214.89070 -215.73883 0.16075 -0.28137 -0.04544
Local -4224.03702 -5931.01945 -2659.53849 -102.98179 1193.79182 824.57909
n-local -88.25169 -92.21119 -100.77864 0.77521 -4.76617 -4.17250
augment 13.36135 15.07434 16.41298 -0.11516 0.75499 1.01585
Kinetic 837.84616 853.39343 875.63546 -6.24552 6.28501 8.59719
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.9486817 -3.1564585 -1.5874843 0.2789709 -0.0672027 1.1432530
in kB -0.6607221 -0.4214338 -0.2119526 0.0372467 -0.0089726 0.1526412
external PRESSURE = -0.4313695 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
-----------------------------------------------------------------------------------------------
-.805E+01 -.195E+02 0.546E+02 0.925E+01 0.213E+02 -.552E+02 -.133E+01 -.106E+01 0.101E+01 -.307E-02 -.985E-03 -.451E-02
0.611E+01 -.317E+02 0.141E+03 -.619E+01 0.279E+02 -.140E+03 -.423E+00 0.284E+01 -.202E+01 -.251E-02 -.369E-02 -.861E-02
-.690E+02 -.204E+03 0.614E+01 0.696E+02 0.205E+03 -.632E+01 -.375E+00 -.271E+00 0.448E+00 0.367E-03 0.410E-02 -.443E-02
0.143E+03 0.165E+03 -.108E+03 -.148E+03 -.168E+03 0.111E+03 0.534E+01 0.218E+01 -.338E+01 -.299E-02 -.436E-02 -.798E-03
-.230E+03 -.186E+02 0.464E+02 0.235E+03 0.204E+02 -.485E+02 -.601E+01 -.226E+01 0.235E+01 0.394E-02 -.260E-02 -.269E-02
0.185E+03 -.149E+03 -.955E+01 -.188E+03 0.154E+03 0.901E+01 0.386E+01 -.527E+01 0.593E+00 -.316E-02 -.244E-03 -.102E-02
0.212E+02 -.784E+01 0.837E+02 -.233E+02 0.793E+01 -.889E+02 0.205E+01 0.298E+00 0.511E+01 -.633E-05 -.272E-03 -.565E-03
-.571E+01 -.750E+02 0.326E+02 0.548E+01 0.796E+02 -.355E+02 0.266E+00 -.485E+01 0.266E+01 -.999E-05 0.122E-02 -.965E-03
-.356E+02 -.438E+02 -.534E+02 0.379E+02 0.443E+02 0.585E+02 -.245E+01 -.767E+00 -.496E+01 0.426E-03 0.133E-02 -.187E-03
-.149E+01 0.789E+02 -.373E+02 0.293E+01 -.836E+02 0.393E+02 -.163E+01 0.488E+01 -.204E+01 -.457E-03 -.297E-03 -.233E-03
0.408E+02 -.619E+01 -.728E+02 -.426E+02 0.966E+01 0.770E+02 0.189E+01 -.332E+01 -.420E+01 -.482E-03 -.122E-02 -.618E-03
0.709E+02 0.389E+02 0.300E+02 -.753E+02 -.397E+02 -.336E+02 0.428E+01 0.639E+00 0.359E+01 -.783E-04 -.362E-03 -.153E-03
-.734E+02 0.474E+02 0.455E+01 0.769E+02 -.515E+02 -.439E+01 -.364E+01 0.423E+01 -.943E-01 0.619E-03 -.540E-03 -.656E-03
-.376E+02 -.207E+02 0.701E+02 0.372E+02 0.229E+02 -.759E+02 0.181E+00 -.218E+01 0.535E+01 0.309E-03 -.743E-04 -.134E-02
-.587E+02 -.495E+02 -.363E+02 0.608E+02 0.542E+02 0.401E+02 -.185E+01 -.441E+01 -.334E+01 0.787E-03 0.247E-03 -.388E-03
0.874E+02 -.115E+01 0.906E+00 -.923E+02 -.371E+00 -.951E+00 0.526E+01 0.149E+01 0.121E+00 -.734E-03 0.174E-03 -.378E-03
0.180E+02 -.598E+02 -.575E+02 -.172E+02 0.632E+02 0.620E+02 -.940E+00 -.336E+01 -.439E+01 -.866E-03 0.477E-03 -.389E-03
0.250E+02 -.560E+02 0.523E+02 -.239E+02 0.591E+02 -.571E+02 -.116E+01 -.309E+01 0.462E+01 -.539E-03 0.529E-03 -.863E-03
-.713E+02 0.238E+03 0.106E+02 0.100E+03 -.256E+03 -.166E+02 -.289E+02 0.174E+02 0.570E+01 -.445E-02 -.425E-02 -.157E-01
-.158E+03 0.111E+03 -.814E+02 0.155E+03 -.135E+03 0.994E+02 0.357E+01 0.236E+02 -.176E+02 -.252E-02 0.936E-02 0.134E-01
0.168E+03 0.923E+01 -.566E+02 -.174E+03 -.354E+02 0.665E+02 0.593E+01 0.264E+02 -.966E+01 0.167E-02 0.296E-02 0.107E-01
-----------------------------------------------------------------------------------------------
0.161E+02 -.531E+02 0.202E+02 0.284E-13 -.711E-13 0.284E-13 -.161E+02 0.531E+02 -.202E+02 -.138E-01 0.152E-02 -.204E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.29330 9.88353 10.13045 -0.136806 0.751749 0.343870
6.56600 11.45822 9.07350 -0.504706 -0.870951 -0.725618
7.06135 12.60817 9.52736 0.219976 0.684936 0.261043
4.84842 7.82049 11.33714 0.094725 -0.305286 -0.231072
9.15718 10.08588 9.83975 -0.491047 -0.464379 0.218607
3.87817 11.50655 10.44473 0.358311 -0.220565 0.056494
6.14898 11.41260 8.05901 -0.097874 0.390389 -0.060526
7.01123 13.56451 8.98703 0.036782 -0.269321 -0.305672
7.53311 12.74188 10.50878 -0.142131 -0.294667 0.101046
5.16722 6.84204 11.74456 -0.189840 0.116039 -0.084144
4.49573 8.45982 12.15572 0.096492 0.138513 0.065431
4.01300 7.68612 10.63654 -0.128293 -0.121334 -0.009385
9.88071 9.25176 9.85930 -0.066922 0.135940 0.068637
9.10990 10.48508 8.82748 -0.267949 0.030255 -0.451681
9.50222 10.90087 10.46736 0.278792 0.283168 0.432248
2.81187 11.19597 10.42248 0.361050 -0.029402 0.074285
4.05818 12.16227 11.30924 -0.131938 0.021670 0.100402
4.09866 12.09426 9.54572 -0.000249 0.032870 -0.175812
5.98712 8.33923 10.66318 0.160904 -0.235135 -0.321605
7.91414 9.57616 10.33466 0.690028 -0.057044 0.371275
4.70531 10.33994 10.54701 -0.139304 0.282555 0.272177
-----------------------------------------------------------------------------------
total drift: 0.007307 0.014063 0.017781
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.2577113058 eV
energy without entropy= -114.2694002753 energy(sigma->0) = -114.26160763
d Force = 0.2929173E-01[ 0.269E-01, 0.317E-01] d Energy = 0.2925750E-01 0.342E-04
d Force = 0.5401795E+01[ 0.556E+01, 0.524E+01] d Ewald = 0.5402041E+01-0.247E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.029257 1 .order -0.029292 -0.031687 -0.026897
(g-gl).g = 0.398E+00 g.g = 0.383E+00 gl.gl = 0.213E+00
g(Force) = 0.383E+00 g(Stress)= 0.000E+00 ortho = 0.601E-02
gamma = 1.86656
trial = 0.08034
opt step = 0.32136 (harmonic = 0.53150) maximal distance =0.06612837
next E = -114.333268 (d E = -0.10481)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.5084089E-01 (-0.5336810E+01)
number of electron 54.0000080 magnetization -0.0000000
augmentation part 2.4728835 magnetization 0.0000000
free energy = -0.114206868606E+03 energy without entropy= -0.114219026574E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1087562E+00 (-0.1322664E+00)
number of electron 54.0000080 magnetization -0.0000000
augmentation part 2.4746682 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8358
0.8358
free energy = -0.114315624769E+03 energy without entropy= -0.114327854403E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.2493269E-02 (-0.2416484E-02)
number of electron 54.0000080 magnetization -0.0000000
augmentation part 2.4712737 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4764
0.9988 1.9540
free energy = -0.114313131500E+03 energy without entropy= -0.114325262754E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 4) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9410479E-03 (-0.1604519E-02)
number of electron 54.0000080 magnetization -0.0000000
augmentation part 2.4694161 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3664
2.2549 0.9221 0.9221
free energy = -0.114314072548E+03 energy without entropy= -0.114326102661E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.4287930E-03 (-0.3771593E-03)
number of electron 54.0000080 magnetization -0.0000000
augmentation part 2.4702332 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3483
2.3917 1.0884 1.0884 0.8246
free energy = -0.114314501341E+03 energy without entropy= -0.114326543995E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7313713E-04 (-0.9612977E-04)
number of electron 54.0000080 magnetization -0.0000000
augmentation part 2.4702961 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2736
2.3663 0.9616 0.9616 1.0393 1.0393
free energy = -0.114314574478E+03 energy without entropy= -0.114326625042E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2724205E-04 (-0.1297804E-04)
number of electron 54.0000080 magnetization -0.0000000
augmentation part 2.4704309 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3593
2.5079 1.5564 1.2118 0.8621 1.0089 1.0089
free energy = -0.114314601720E+03 energy without entropy= -0.114326643769E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1002931E-03 (-0.7782799E-05)
number of electron 54.0000080 magnetization -0.0000000
augmentation part 2.4704084 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3172
2.5753 1.8883 0.9172 0.9172 1.0596 0.9312 0.9312
free energy = -0.114314702013E+03 energy without entropy= -0.114326738474E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4212236E-04 (-0.1237158E-05)
number of electron 54.0000080 magnetization -0.0000000
augmentation part 2.4704279 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3187
2.5213 2.0311 1.0005 1.0005 1.0977 1.0977 0.9004 0.9004
free energy = -0.114314744135E+03 energy without entropy= -0.114326783079E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5511249E-04 (-0.1424916E-05)
number of electron 54.0000080 magnetization -0.0000000
augmentation part 2.4704528 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3658
2.3541 2.3541 1.5091 1.5091 0.9534 0.9534 0.8369 0.9111 0.9111
free energy = -0.114314799248E+03 energy without entropy= -0.114326840394E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6858586E-04 (-0.4276470E-06)
number of electron 54.0000080 magnetization -0.0000000
augmentation part 2.4704527 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4670
3.4644 2.5358 1.7228 0.9731 0.9731 1.2396 0.9593 0.9593 0.9214 0.9214
free energy = -0.114314867834E+03 energy without entropy= -0.114326906607E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4714341E-04 (-0.4172367E-06)
number of electron 54.0000080 magnetization -0.0000000
augmentation part 2.4704435 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
3.8723 2.4997 1.5455 1.0006 1.0006 1.2015 1.2015 1.1447 0.9576 0.9576
0.8152
free energy = -0.114314914977E+03 energy without entropy= -0.114326952217E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 13) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.3125270E-04 (-0.1980361E-06)
number of electron 54.0000080 magnetization -0.0000000
augmentation part 2.4704322 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5615
4.6901 2.4437 1.9948 1.5527 1.5527 0.9826 0.9826 1.0045 1.0045 0.8584
0.8584 0.8127
free energy = -0.114314946230E+03 energy without entropy= -0.114326983471E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1913934E-04 (-0.1242580E-06)
number of electron 54.0000080 magnetization -0.0000000
augmentation part 2.4704323 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5976
5.2412 2.5741 2.3615 1.5443 1.5443 0.9857 0.9857 1.0910 1.0910 0.9281
0.9281 0.8735 0.6201
free energy = -0.114314965369E+03 energy without entropy= -0.114327002399E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7943842E-05 (-0.4818556E-07)
number of electron 54.0000080 magnetization -0.0000000
augmentation part 2.4704323 magnetization -0.0000002
free energy = -0.114314973313E+03 energy without entropy= -0.114327010191E+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 -94.2835 2 -58.5591 3 -58.7780 4 -59.1394 5 -59.3880
6 -59.4829 7 -42.0839 8 -41.9732 9 -41.9928 10 -41.4377
11 -41.5652 12 -41.5042 13 -41.5959 14 -41.7269 15 -41.7984
16 -41.7300 17 -41.8045 18 -41.7869 19 -80.0020 20 -80.0430
21 -80.1223
E-fermi : -5.6561 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 -25.1590 1.00000
2 -24.4781 1.00000
3 -24.1196 1.00000
4 -18.6659 1.00000
5 -17.1253 1.00000
6 -16.6238 1.00000
7 -16.1686 1.00000
8 -14.2708 1.00000
9 -12.8623 1.00000
10 -11.8770 1.00000
11 -11.5082 1.00000
12 -10.8872 1.00000
13 -10.7294 1.00000
14 -10.6168 1.00000
15 -10.4585 1.00000
16 -10.3074 1.00000
17 -10.0768 1.00000
18 -9.9292 1.00000
19 -9.7636 1.00000
20 -8.3434 1.00000
21 -7.3209 1.00000
22 -7.0121 1.00000
23 -6.8397 1.00000
24 -6.4752 1.00000
25 -6.3900 1.00000
26 -6.1884 1.00055
27 -5.8240 0.99945
28 -1.4500 -0.00000
29 -1.1839 -0.00000
30 -0.7803 -0.00000
31 -0.3640 -0.00000
32 -0.1902 0.00000
33 -0.0570 0.00000
34 0.0879 0.00000
35 0.1040 0.00000
36 0.1984 0.00000
37 0.2879 0.00000
38 0.2974 0.00000
39 0.3780 0.00000
40 0.4523 0.00000
41 0.4565 0.00000
42 0.4624 0.00000
43 0.4888 0.00000
44 0.5116 0.00000
45 0.5376 0.00000
46 0.5500 0.00000
47 0.5960 0.00000
48 0.6269 0.00000
49 0.6574 0.00000
50 0.6599 0.00000
51 0.7068 0.00000
52 0.7335 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1590 1.00000
2 -24.4781 1.00000
3 -24.1196 1.00000
4 -18.6659 1.00000
5 -17.1253 1.00000
6 -16.6238 1.00000
7 -16.1686 1.00000
8 -14.2708 1.00000
9 -12.8623 1.00000
10 -11.8770 1.00000
11 -11.5082 1.00000
12 -10.8872 1.00000
13 -10.7294 1.00000
14 -10.6168 1.00000
15 -10.4585 1.00000
16 -10.3074 1.00000
17 -10.0768 1.00000
18 -9.9292 1.00000
19 -9.7636 1.00000
20 -8.3434 1.00000
21 -7.3209 1.00000
22 -7.0121 1.00000
23 -6.8397 1.00000
24 -6.4752 1.00000
25 -6.3900 1.00000
26 -6.1884 1.00055
27 -5.8240 0.99945
28 -1.4500 -0.00000
29 -1.1839 -0.00000
30 -0.7803 -0.00000
31 -0.3640 -0.00000
32 -0.1902 0.00000
33 -0.0570 0.00000
34 0.0879 0.00000
35 0.1040 0.00000
36 0.1984 0.00000
37 0.2879 0.00000
38 0.2974 0.00000
39 0.3780 0.00000
40 0.4523 0.00000
41 0.4565 0.00000
42 0.4624 0.00000
43 0.4888 0.00000
44 0.5116 0.00000
45 0.5376 0.00000
46 0.5500 0.00000
47 0.5960 0.00000
48 0.6269 0.00000
49 0.6574 0.00000
50 0.6599 0.00000
51 0.7068 0.00000
52 0.7335 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.671 27.452 -0.008 0.003 -0.002 -0.015 0.005 -0.004
27.452 38.317 -0.011 0.004 -0.003 -0.021 0.007 -0.006
-0.008 -0.011 4.349 0.004 -0.000 8.114 0.008 -0.000
0.003 0.004 0.004 4.354 0.002 0.008 8.123 0.003
-0.002 -0.003 -0.000 0.002 4.348 -0.000 0.003 8.113
-0.015 -0.021 8.114 0.008 -0.000 15.149 0.014 -0.000
0.005 0.007 0.008 8.123 0.003 0.014 15.165 0.006
-0.004 -0.006 -0.000 0.003 8.113 -0.000 0.006 15.148
pseudopotential strength for first ion, spin component: 2
19.671 27.452 -0.008 0.003 -0.002 -0.015 0.005 -0.004
27.452 38.317 -0.011 0.004 -0.003 -0.021 0.007 -0.006
-0.008 -0.011 4.349 0.004 -0.000 8.114 0.008 -0.000
0.003 0.004 0.004 4.354 0.002 0.008 8.123 0.003
-0.002 -0.003 -0.000 0.002 4.348 -0.000 0.003 8.113
-0.015 -0.021 8.114 0.008 -0.000 15.149 0.014 -0.000
0.005 0.007 0.008 8.123 0.003 0.014 15.165 0.006
-0.004 -0.006 -0.000 0.003 8.113 -0.000 0.006 15.148
total augmentation occupancy for first ion, spin component: 1
9.957 -5.031 -1.097 0.988 0.190 0.462 -0.409 -0.069
-5.031 2.739 0.807 -0.722 -0.091 -0.315 0.272 0.032
-1.097 0.807 5.161 -1.395 -0.328 -1.600 0.455 0.139
0.988 -0.722 -1.395 2.656 -0.469 0.458 -0.677 0.160
0.190 -0.091 -0.328 -0.469 6.161 0.139 0.159 -2.035
0.462 -0.315 -1.600 0.458 0.139 0.521 -0.153 -0.055
-0.409 0.272 0.455 -0.677 0.159 -0.153 0.187 -0.055
-0.069 0.032 0.139 0.160 -2.035 -0.055 -0.055 0.696
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
------------------------ 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 1587.44214 2391.12345 598.95837 63.14427 -658.70673 -453.74791
Hartree 2058.85218 2937.14091 1508.55394 32.56192 -517.18457 -364.42821
E(xc) -214.72981 -214.70620 -215.48796 0.14274 -0.27267 -0.04876
Local -4200.58293 -5895.13423 -2684.38197 -91.02762 1173.16784 813.52756
n-local -88.11367 -91.98574 -100.38172 0.73437 -4.99158 -4.19280
augment 13.36068 15.14138 16.36007 -0.05761 0.80772 1.03636
Kinetic 836.04128 852.85017 873.94580 -5.42919 6.98313 9.14511
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.7859845 -4.6261011 -1.4893194 0.0688676 -0.1968684 1.2913563
in kB -0.9060292 -0.6176529 -0.1988462 0.0091948 -0.0262848 0.1724151
external PRESSURE = -0.5741761 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
-----------------------------------------------------------------------------------------------
-.601E+01 -.164E+02 0.587E+02 0.722E+01 0.184E+02 -.596E+02 -.139E+01 -.146E+01 0.159E+01 0.507E-03 -.259E-03 -.660E-04
0.528E+01 -.321E+02 0.145E+03 -.510E+01 0.291E+02 -.143E+03 -.238E+00 0.315E+01 -.168E+01 0.497E-04 -.164E-04 -.408E-04
-.681E+02 -.200E+03 0.797E+01 0.684E+02 0.201E+03 -.831E+01 -.504E+00 -.533E+00 0.304E+00 0.102E-04 0.643E-04 -.721E-04
0.140E+03 0.166E+03 -.106E+03 -.145E+03 -.169E+03 0.109E+03 0.536E+01 0.217E+01 -.358E+01 0.258E-03 -.624E-04 -.313E-03
-.228E+03 -.132E+02 0.484E+02 0.233E+03 0.148E+02 -.507E+02 -.593E+01 -.195E+01 0.247E+01 -.314E-03 -.112E-03 0.983E-04
0.185E+03 -.145E+03 -.729E+01 -.188E+03 0.150E+03 0.663E+01 0.389E+01 -.519E+01 0.715E+00 -.420E-03 0.666E-03 -.127E-03
0.214E+02 -.813E+01 0.839E+02 -.237E+02 0.828E+01 -.895E+02 0.212E+01 0.223E+00 0.524E+01 -.961E-05 0.152E-04 -.678E-04
-.600E+01 -.750E+02 0.322E+02 0.578E+01 0.796E+02 -.351E+02 0.232E+00 -.490E+01 0.262E+01 -.704E-05 0.442E-04 -.531E-04
-.349E+02 -.438E+02 -.535E+02 0.371E+02 0.442E+02 0.585E+02 -.237E+01 -.748E+00 -.500E+01 -.156E-04 -.122E-04 -.594E-04
-.273E+01 0.787E+02 -.372E+02 0.426E+01 -.835E+02 0.391E+02 -.174E+01 0.485E+01 -.204E+01 0.131E-04 -.100E-03 -.376E-04
0.404E+02 -.594E+01 -.732E+02 -.423E+02 0.975E+01 0.779E+02 0.190E+01 -.344E+01 -.437E+01 -.213E-04 -.545E-05 -.232E-05
0.710E+02 0.388E+02 0.298E+02 -.755E+02 -.396E+02 -.334E+02 0.433E+01 0.646E+00 0.358E+01 -.479E-04 -.641E-04 -.770E-04
-.718E+02 0.483E+02 0.479E+01 0.751E+02 -.523E+02 -.462E+01 -.352E+01 0.420E+01 -.794E-01 -.367E-05 -.306E-04 -.266E-04
-.374E+02 -.196E+02 0.699E+02 0.369E+02 0.216E+02 -.754E+02 0.172E+00 -.210E+01 0.528E+01 -.513E-05 0.355E-05 -.443E-04
-.602E+02 -.488E+02 -.345E+02 0.625E+02 0.534E+02 0.381E+02 -.204E+01 -.436E+01 -.319E+01 -.259E-04 -.354E-05 -.276E-04
0.866E+02 -.274E+00 0.834E+00 -.912E+02 -.127E+01 -.880E+00 0.516E+01 0.151E+01 0.962E-01 -.760E-04 0.600E-04 -.356E-04
0.190E+02 -.605E+02 -.563E+02 -.182E+02 0.641E+02 0.608E+02 -.844E+00 -.348E+01 -.436E+01 -.446E-04 0.497E-04 -.495E-04
0.250E+02 -.548E+02 0.530E+02 -.238E+02 0.578E+02 -.578E+02 -.116E+01 -.300E+01 0.467E+01 -.546E-04 0.691E-04 -.316E-04
-.682E+02 0.238E+03 0.205E+02 0.968E+02 -.256E+03 -.270E+02 -.284E+02 0.174E+02 0.617E+01 0.436E-03 -.110E-03 -.314E-03
-.157E+03 0.100E+03 -.953E+02 0.154E+03 -.122E+03 0.115E+03 0.373E+01 0.217E+02 -.196E+02 -.195E-03 0.497E-05 0.146E-03
0.163E+03 0.394E+01 -.692E+02 -.168E+03 -.292E+02 0.806E+02 0.523E+01 0.256E+02 -.112E+02 0.211E-03 0.207E-03 -.148E-03
-----------------------------------------------------------------------------------------------
0.160E+02 -.502E+02 0.224E+02 -.284E-13 -.135E-12 -.284E-13 -.160E+02 0.502E+02 -.224E+02 0.245E-03 0.408E-03 -.135E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.28975 9.89725 10.12024 -0.183424 0.484349 0.697827
6.56111 11.43967 9.04691 -0.062090 0.149894 -0.252723
7.06153 12.60225 9.52081 -0.133080 -0.143338 -0.036180
4.85255 7.81240 11.32688 0.373992 -0.385933 -0.555041
9.16710 10.07609 9.85028 -0.434802 -0.369899 0.218892
3.85870 11.52182 10.45594 0.371332 -0.378196 0.056379
6.14694 11.40963 8.04026 -0.163435 0.377317 -0.309996
7.01699 13.56296 8.98871 0.010392 -0.287227 -0.338199
7.52028 12.73127 10.51039 -0.147005 -0.354070 0.041775
5.19122 6.84033 11.73259 -0.217807 0.092797 -0.114573
4.51454 8.44474 12.14099 -0.028238 0.373045 0.339208
4.01329 7.67617 10.63420 -0.169119 -0.166491 -0.020274
9.87984 9.22386 9.86777 -0.266252 0.234520 0.082292
9.11831 10.46848 8.82906 -0.314629 -0.062936 -0.277972
9.55181 10.89293 10.45854 0.230691 0.195217 0.374099
2.78946 11.19842 10.43690 0.564922 -0.034755 0.049221
4.01911 12.19643 11.30745 -0.093143 0.049287 0.137058
4.07937 12.09291 9.54585 -0.014164 0.018112 -0.160960
5.98317 8.34191 10.63343 0.122356 -0.142360 -0.356894
7.91354 9.61750 10.38378 0.702626 -0.010736 0.244760
4.71319 10.36831 10.59001 -0.149126 0.361403 0.181298
-----------------------------------------------------------------------------------
total drift: 0.003708 0.004939 0.017188
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.3149733128 eV
energy without entropy= -114.3270101911 energy(sigma->0) = -114.31898561
d Force = 0.5646369E-01[ 0.322E-01, 0.807E-01] d Energy = 0.5726201E-01-0.798E-03
d Force = 0.1806954E+02[ 0.195E+02, 0.167E+02] d Ewald = 0.1807780E+02-0.826E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.6024597E+00 (-0.2110640E+02)
number of electron 54.0000010 magnetization -0.0000000
augmentation part 2.4515040 magnetization -0.0000002
free energy = -0.113712505700E+03 energy without entropy= -0.113726757489E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5816648E+00 (-0.6865497E+00)
number of electron 54.0000009 magnetization -0.0000000
augmentation part 2.4732585 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7501
0.7501
free energy = -0.114294170467E+03 energy without entropy= -0.114311726478E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.2705506E-01 (-0.1463182E-01)
number of electron 54.0000009 magnetization 0.0000000
augmentation part 2.4573009 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3410
0.9770 1.7050
free energy = -0.114267115412E+03 energy without entropy= -0.114282815882E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 4) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3556730E-02 (-0.9200054E-02)
number of electron 54.0000009 magnetization 0.0000000
augmentation part 2.4430965 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3064
2.1144 0.9024 0.9024
free energy = -0.114263558681E+03 energy without entropy= -0.114277167293E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1523885E-02 (-0.1969675E-02)
number of electron 54.0000009 magnetization 0.0000000
augmentation part 2.4477275 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3066
2.3371 1.0190 1.0190 0.8514
free energy = -0.114265082566E+03 energy without entropy= -0.114279646032E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4573443E-03 (-0.4658391E-03)
number of electron 54.0000009 magnetization 0.0000000
augmentation part 2.4487178 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2779
2.3620 0.9721 0.9721 1.0415 1.0415
free energy = -0.114265539910E+03 energy without entropy= -0.114280604497E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1407993E-03 (-0.4625627E-04)
number of electron 54.0000009 magnetization 0.0000000
augmentation part 2.4493849 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3367
2.4677 1.5346 1.0235 1.0235 1.0556 0.9152
free energy = -0.114265680709E+03 energy without entropy= -0.114280517906E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 8) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2717702E-03 (-0.2742186E-04)
number of electron 54.0000009 magnetization 0.0000000
augmentation part 2.4491131 magnetization 0.0000059
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3179
2.5431 1.8098 0.9520 0.9520 1.1216 0.9235 0.9235
free energy = -0.114265952479E+03 energy without entropy= -0.114280672277E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 9) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1241104E-03 (-0.6854406E-05)
number of electron 54.0000009 magnetization 0.0000006
augmentation part 2.4491769 magnetization -0.0000049
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2715
2.5336 1.9282 0.9872 0.9872 0.9665 0.9665 0.9014 0.9014
free energy = -0.114266076590E+03 energy without entropy= -0.114280908914E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1079479E-03 (-0.2735511E-05)
number of electron 54.0000009 magnetization 0.0000019
augmentation part 2.4492896 magnetization -0.0000049
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3417
2.4650 2.1664 1.4047 1.4047 0.9633 0.9633 0.8664 0.9205 0.9205
free energy = -0.114266184538E+03 energy without entropy= -0.114281045557E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2094053E-03 (-0.1782521E-05)
number of electron 54.0000009 magnetization 0.0000024
augmentation part 2.4493079 magnetization 0.0000009
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4165
3.1280 2.5665 1.7250 1.2339 0.9614 0.9614 0.8910 0.8910 0.9034 0.9034
free energy = -0.114266393943E+03 energy without entropy= -0.114281249369E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1418047E-03 (-0.1331278E-05)
number of electron 54.0000009 magnetization 0.0000026
augmentation part 2.4492838 magnetization -0.0000005
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4355
3.7757 2.5192 1.6759 0.9849 0.9849 1.2523 1.0076 1.0076 0.9388 0.9388
0.7044
free energy = -0.114266535748E+03 energy without entropy= -0.114281376890E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7019279E-04 (-0.4464320E-06)
number of electron 54.0000009 magnetization 0.0000025
augmentation part 2.4492529 magnetization 0.0000022
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4627
4.2826 2.4842 0.9826 0.9826 1.5037 1.4338 1.4338 1.0042 1.0042 0.8774
0.8774 0.6856
free energy = -0.114266605941E+03 energy without entropy= -0.114281439018E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 14) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.5213889E-04 (-0.2639979E-06)
number of electron 54.0000009 magnetization 0.0000022
augmentation part 2.4492471 magnetization 0.0000023
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5852
5.2901 2.4408 2.4408 1.4901 1.4901 0.9799 0.9799 1.0597 1.0597 0.9285
0.9285 0.8719 0.6480
free energy = -0.114266658079E+03 energy without entropy= -0.114281488192E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 15) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4280538E-04 (-0.2362730E-06)
number of electron 54.0000009 magnetization 0.0000018
augmentation part 2.4492494 magnetization 0.0000020
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6211
6.0009 2.7333 2.4569 1.4886 1.4886 0.9788 0.9788 1.1415 1.1415 0.9597
0.9597 0.8638 0.8638 0.6396
free energy = -0.114266700885E+03 energy without entropy= -0.114281529636E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 16) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1949868E-04 (-0.9375762E-07)
number of electron 54.0000009 magnetization 0.0000014
augmentation part 2.4492487 magnetization 0.0000024
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6819
6.7285 3.0488 2.4776 1.8271 1.4688 1.4688 0.9777 0.9777 1.0272 1.0272
1.0064 0.9214 0.9214 0.7210 0.6296
free energy = -0.114266720384E+03 energy without entropy= -0.114281549755E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 17) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1239807E-04 (-0.5683425E-07)
number of electron 54.0000009 magnetization 0.0000011
augmentation part 2.4492493 magnetization 0.0000014
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6999
7.1845 3.3445 2.5021 1.9333 1.4982 1.4982 0.9788 0.9788 1.1079 1.1079
0.9445 0.9445 0.9597 0.9058 0.6869 0.6233
free energy = -0.114266732782E+03 energy without entropy= -0.114281563678E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 18) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7284271E-05 (-0.2688696E-07)
number of electron 54.0000009 magnetization 0.0000011
augmentation part 2.4492493 magnetization 0.0000014
free energy = -0.114266740066E+03 energy without entropy= -0.114281571897E+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 -94.3064 2 -58.7007 3 -58.9491 4 -59.1335 5 -59.4353
6 -59.5056 7 -42.3265 8 -42.0852 9 -42.0472 10 -41.4710
11 -41.7944 12 -41.5766 13 -41.5084 14 -41.6474 15 -41.6589
16 -41.6506 17 -41.7985 18 -41.7970 19 -79.9645 20 -79.9469
21 -80.0002
E-fermi : -5.7243 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 -24.9353 1.00000
2 -24.2163 1.00000
3 -23.9326 1.00000
4 -18.5901 1.00000
5 -17.0185 1.00000
6 -16.5477 1.00000
7 -16.2101 1.00000
8 -14.4564 1.00000
9 -12.8039 1.00000
10 -11.6878 1.00000
11 -11.4836 1.00000
12 -10.8002 1.00000
13 -10.6752 1.00000
14 -10.5095 1.00000
15 -10.3077 1.00000
16 -10.2318 1.00000
17 -10.0774 1.00000
18 -9.9238 1.00000
19 -9.7596 1.00000
20 -8.4939 1.00000
21 -7.2149 1.00000
22 -6.9273 1.00000
23 -6.8471 1.00000
24 -6.4409 1.00000
25 -6.4088 1.00001
26 -6.1491 1.00524
27 -5.8881 0.99475
28 -1.7323 -0.00000
29 -1.2009 -0.00000
30 -0.6283 -0.00000
31 -0.3752 0.00000
32 -0.2045 0.00000
33 -0.0574 0.00000
34 0.0805 0.00000
35 0.1038 0.00000
36 0.2067 0.00000
37 0.2854 0.00000
38 0.3028 0.00000
39 0.3847 0.00000
40 0.4533 0.00000
41 0.4566 0.00000
42 0.4640 0.00000
43 0.4866 0.00000
44 0.5172 0.00000
45 0.5455 0.00000
46 0.5486 0.00000
47 0.6007 0.00000
48 0.6215 0.00000
49 0.6589 0.00000
50 0.6700 0.00000
51 0.7003 0.00000
52 0.7307 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9353 1.00000
2 -24.2163 1.00000
3 -23.9326 1.00000
4 -18.5901 1.00000
5 -17.0185 1.00000
6 -16.5477 1.00000
7 -16.2101 1.00000
8 -14.4564 1.00000
9 -12.8039 1.00000
10 -11.6878 1.00000
11 -11.4836 1.00000
12 -10.8002 1.00000
13 -10.6752 1.00000
14 -10.5095 1.00000
15 -10.3077 1.00000
16 -10.2318 1.00000
17 -10.0774 1.00000
18 -9.9238 1.00000
19 -9.7596 1.00000
20 -8.4939 1.00000
21 -7.2149 1.00000
22 -6.9273 1.00000
23 -6.8471 1.00000
24 -6.4409 1.00000
25 -6.4088 1.00001
26 -6.1491 1.00524
27 -5.8881 0.99475
28 -1.7323 -0.00000
29 -1.2009 -0.00000
30 -0.6283 -0.00000
31 -0.3751 0.00000
32 -0.2044 0.00000
33 -0.0573 0.00000
34 0.0806 0.00000
35 0.1037 0.00000
36 0.2068 0.00000
37 0.2854 0.00000
38 0.3030 0.00000
39 0.3849 0.00000
40 0.4533 0.00000
41 0.4566 0.00000
42 0.4640 0.00000
43 0.4865 0.00000
44 0.5171 0.00000
45 0.5457 0.00000
46 0.5488 0.00000
47 0.6008 0.00000
48 0.6217 0.00000
49 0.6590 0.00000
50 0.6701 0.00000
51 0.7005 0.00000
52 0.7307 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.671 27.452 -0.007 0.002 -0.002 -0.013 0.004 -0.004
27.452 38.318 -0.010 0.003 -0.003 -0.019 0.005 -0.006
-0.007 -0.010 4.348 0.004 0.000 8.113 0.007 0.000
0.002 0.003 0.004 4.353 0.002 0.007 8.122 0.003
-0.002 -0.003 0.000 0.002 4.347 0.000 0.003 8.111
-0.013 -0.019 8.113 0.007 0.000 15.148 0.013 0.001
0.004 0.005 0.007 8.122 0.003 0.013 15.163 0.006
-0.004 -0.006 0.000 0.003 8.111 0.001 0.006 15.143
pseudopotential strength for first ion, spin component: 2
19.671 27.452 -0.007 0.002 -0.002 -0.013 0.004 -0.004
27.452 38.318 -0.010 0.003 -0.003 -0.019 0.005 -0.006
-0.007 -0.010 4.348 0.004 0.000 8.113 0.007 0.000
0.002 0.003 0.004 4.353 0.002 0.007 8.122 0.003
-0.002 -0.003 0.000 0.002 4.347 0.000 0.003 8.111
-0.013 -0.019 8.113 0.007 0.000 15.148 0.013 0.001
0.004 0.005 0.007 8.122 0.003 0.013 15.163 0.006
-0.004 -0.006 0.000 0.003 8.111 0.001 0.006 15.143
total augmentation occupancy for first ion, spin component: 1
9.597 -4.799 -0.849 0.945 0.216 0.370 -0.401 -0.079
-4.799 2.593 0.655 -0.722 -0.107 -0.262 0.273 0.038
-0.849 0.655 5.101 -1.391 -0.191 -1.580 0.445 0.085
0.945 -0.722 -1.391 2.810 -0.389 0.448 -0.729 0.130
0.216 -0.107 -0.191 -0.389 5.676 0.085 0.128 -1.847
0.370 -0.262 -1.580 0.448 0.085 0.513 -0.147 -0.034
-0.401 0.273 0.445 -0.729 0.128 -0.147 0.204 -0.043
-0.079 0.038 0.085 0.130 -1.847 -0.034 -0.043 0.626
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
------------------------ 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 1545.75680 2344.40594 643.14944 47.73335 -632.14831 -438.90475
Hartree 2033.55156 2902.34568 1526.86369 23.16860 -493.71518 -353.01393
E(xc) -214.19469 -214.21293 -214.86567 0.10938 -0.24604 -0.04947
Local -4134.99411 -5816.21468 -2744.20786 -68.25076 1121.94064 786.60702
n-local -87.69884 -91.39625 -99.27655 0.63194 -5.45198 -4.25488
augment 13.34813 15.22417 16.19332 0.06612 0.91348 1.07710
Kinetic 832.33607 851.32459 869.46889 -3.67203 8.21967 10.11174
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9509410 -7.5793382 -1.7305919 -0.2133975 -0.4877125 1.5728291
in kB -1.4621125 -1.0119537 -0.2310596 -0.0284917 -0.0651168 0.2099959
external PRESSURE = -0.9017086 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
-----------------------------------------------------------------------------------------------
-.266E+01 -.106E+02 0.657E+02 0.384E+01 0.127E+02 -.670E+02 -.141E+01 -.224E+01 0.284E+01 -.802E-04 0.448E-04 0.324E-04
0.367E+01 -.320E+02 0.151E+03 -.304E+01 0.302E+02 -.150E+03 0.113E+00 0.370E+01 -.954E+00 0.144E-04 0.488E-04 0.409E-04
-.662E+02 -.194E+03 0.119E+02 0.662E+02 0.194E+03 -.125E+02 -.723E+00 -.979E+00 0.810E-02 -.384E-05 -.194E-04 0.167E-04
0.136E+03 0.167E+03 -.102E+03 -.140E+03 -.170E+03 0.104E+03 0.542E+01 0.213E+01 -.397E+01 -.475E-04 0.496E-04 0.227E-06
-.222E+03 -.257E+01 0.509E+02 0.228E+03 0.376E+01 -.532E+02 -.567E+01 -.131E+01 0.267E+01 0.608E-04 0.249E-04 -.518E-04
0.184E+03 -.137E+03 -.331E+01 -.188E+03 0.142E+03 0.246E+01 0.392E+01 -.499E+01 0.944E+00 0.346E-04 -.571E-04 0.378E-04
0.219E+02 -.881E+01 0.843E+02 -.245E+02 0.911E+01 -.906E+02 0.225E+01 0.491E-01 0.551E+01 0.264E-05 0.634E-05 -.237E-05
-.658E+01 -.749E+02 0.314E+02 0.637E+01 0.796E+02 -.343E+02 0.166E+00 -.498E+01 0.254E+01 -.791E-07 -.982E-05 -.362E-05
-.334E+02 -.437E+02 -.534E+02 0.355E+02 0.440E+02 0.583E+02 -.222E+01 -.704E+00 -.506E+01 -.139E-04 -.155E-04 -.200E-04
-.520E+01 0.782E+02 -.369E+02 0.688E+01 -.829E+02 0.388E+02 -.196E+01 0.477E+01 -.203E+01 -.203E-04 0.206E-04 -.199E-04
0.393E+02 -.548E+01 -.740E+02 -.415E+02 0.101E+02 0.797E+02 0.189E+01 -.368E+01 -.474E+01 0.568E-05 -.151E-05 -.397E-04
0.711E+02 0.385E+02 0.293E+02 -.758E+02 -.394E+02 -.329E+02 0.442E+01 0.660E+00 0.356E+01 0.158E-04 0.698E-05 0.170E-04
-.686E+02 0.498E+02 0.514E+01 0.712E+02 -.535E+02 -.496E+01 -.327E+01 0.414E+01 -.469E-01 0.305E-05 0.444E-05 -.955E-05
-.367E+02 -.173E+02 0.693E+02 0.361E+02 0.191E+02 -.744E+02 0.150E+00 -.196E+01 0.514E+01 0.514E-05 0.237E-05 -.511E-05
-.628E+02 -.470E+02 -.307E+02 0.651E+02 0.511E+02 0.338E+02 -.236E+01 -.419E+01 -.285E+01 -.956E-06 0.136E-05 -.111E-04
0.850E+02 0.141E+01 0.669E+00 -.890E+02 -.298E+01 -.710E+00 0.496E+01 0.153E+01 0.526E-01 0.218E-04 0.742E-05 0.302E-05
0.209E+02 -.617E+02 -.537E+02 -.202E+02 0.654E+02 0.581E+02 -.639E+00 -.369E+01 -.425E+01 -.154E-05 -.326E-04 -.259E-04
0.249E+02 -.523E+02 0.542E+02 -.238E+02 0.550E+02 -.590E+02 -.116E+01 -.281E+01 0.476E+01 -.998E-05 -.142E-04 0.271E-04
-.626E+02 0.236E+03 0.393E+02 0.900E+02 -.254E+03 -.468E+02 -.274E+02 0.173E+02 0.708E+01 -.146E-03 0.899E-04 0.824E-04
-.156E+03 0.791E+02 -.121E+03 0.153E+03 -.966E+02 0.144E+03 0.373E+01 0.176E+02 -.234E+02 -.470E-04 0.200E-04 -.617E-04
0.152E+03 -.608E+01 -.925E+02 -.156E+03 -.173E+02 0.107E+03 0.389E+01 0.239E+02 -.144E+02 -.528E-04 0.101E-03 0.126E-03
-----------------------------------------------------------------------------------------------
0.159E+02 -.442E+02 0.265E+02 0.000E+00 -.107E-12 0.711E-13 -.159E+02 0.442E+02 -.266E+02 -.260E-03 0.279E-03 0.132E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.28266 9.92470 10.09983 -0.228597 -0.070106 1.534254
6.55132 11.40258 8.99373 0.742745 1.911110 0.687638
7.06187 12.59041 9.50771 -0.712424 -1.508060 -0.554259
4.86082 7.79621 11.30635 0.933400 -0.624600 -1.254349
9.18695 10.05653 9.87135 -0.339255 -0.126671 0.314183
3.81976 11.55235 10.47836 0.424277 -0.669655 0.087950
6.14285 11.40370 8.00276 -0.309950 0.349319 -0.825906
7.02852 13.55985 8.99209 -0.039635 -0.324523 -0.402422
7.49461 12.71006 10.51361 -0.163539 -0.467738 -0.097351
5.23923 6.83690 11.70864 -0.282938 0.071668 -0.186721
4.55217 8.41458 12.11154 -0.278307 0.889998 0.947273
4.01386 7.65626 10.62951 -0.240126 -0.254271 -0.037206
9.87810 9.16805 9.88470 -0.660542 0.466190 0.135764
9.13513 10.43529 8.83222 -0.418873 -0.231675 0.081144
9.65101 10.87706 10.44088 0.025112 -0.105209 0.204946
2.74464 11.20332 10.46576 0.957221 -0.032505 0.013604
3.94096 12.26476 11.30389 -0.018075 0.049753 0.152423
4.04079 12.09022 9.54610 -0.037908 -0.030805 -0.093516
5.97526 8.34728 10.57392 0.037055 0.077070 -0.384090
7.91234 9.70016 10.48204 0.750496 0.136503 -0.217934
4.72894 10.42506 10.67601 -0.140135 0.494207 -0.105426
-----------------------------------------------------------------------------------
total drift: 0.009382 -0.001835 -0.030029
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.2667400659 eV
energy without entropy= -114.2815718970 energy(sigma->0) = -114.27168401
d Force =-0.5084116E-01[-0.166E+00, 0.645E-01] d Energy =-0.4823325E-01-0.261E-02
d Force = 0.4412064E+02[ 0.493E+02, 0.389E+02] d Ewald = 0.4421171E+02-0.911E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1955196E+00 (-0.1103946E+02)
number of electron 54.0000114 magnetization 0.0000007
augmentation part 2.4572481 magnetization 0.0000010
free energy = -0.114071213170E+03 energy without entropy= -0.114084022926E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2692250E+00 (-0.3148752E+00)
number of electron 54.0000115 magnetization 0.0000007
augmentation part 2.4876026 magnetization 0.0000010
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7504
0.7504
free energy = -0.114340438132E+03 energy without entropy= -0.114353597360E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1635296E-01 (-0.6779616E-02)
number of electron 54.0000115 magnetization 0.0000006
augmentation part 2.4734255 magnetization 0.0000007
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4025
0.9548 1.8501
free energy = -0.114324085170E+03 energy without entropy= -0.114336809995E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2013756E-03 (-0.6815338E-02)
number of electron 54.0000114 magnetization 0.0000005
augmentation part 2.4599070 magnetization 0.0000006
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2974
2.0473 0.9224 0.9224
free energy = -0.114323883794E+03 energy without entropy= -0.114336352543E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1040700E-03 (-0.1230993E-02)
number of electron 54.0000114 magnetization 0.0000005
augmentation part 2.4637904 magnetization 0.0000006
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3202
2.4041 1.0329 1.0329 0.8106
free energy = -0.114323779724E+03 energy without entropy= -0.114336379036E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 6) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2993864E-03 (-0.2799118E-03)
number of electron 54.0000114 magnetization 0.0000004
augmentation part 2.4650349 magnetization 0.0000005
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2418
2.3437 0.9640 0.9640 0.9686 0.9686
free energy = -0.114324079111E+03 energy without entropy= -0.114336773572E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1942470E-04 (-0.2691064E-04)
number of electron 54.0000114 magnetization 0.0000004
augmentation part 2.4653414 magnetization 0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3294
2.5049 1.3210 1.3210 1.0074 1.0074 0.8145
free energy = -0.114324059686E+03 energy without entropy= -0.114336725015E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1207149E-03 (-0.2482964E-04)
number of electron 54.0000114 magnetization 0.0000003
augmentation part 2.4650762 magnetization 0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3016
2.5096 1.6549 1.1777 1.0052 0.9283 0.9177 0.9177
free energy = -0.114324180401E+03 energy without entropy= -0.114336827993E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 9) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.5676015E-04 (-0.6855017E-05)
number of electron 54.0000114 magnetization 0.0000003
augmentation part 2.4651912 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2897
2.5557 1.7760 0.9833 0.9833 1.1076 0.8555 1.0280 1.0280
free energy = -0.114324237161E+03 energy without entropy= -0.114336911511E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6505283E-04 (-0.2192338E-05)
number of electron 54.0000114 magnetization 0.0000003
augmentation part 2.4653546 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3423
2.5023 2.1942 1.3382 1.3382 0.9738 0.9738 0.8474 0.9564 0.9564
free energy = -0.114324302214E+03 energy without entropy= -0.114336980543E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 11) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1009917E-03 (-0.6029361E-06)
number of electron 54.0000114 magnetization 0.0000002
augmentation part 2.4653983 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4313
3.1304 2.5385 1.4790 1.4790 0.9841 0.9841 0.9749 0.9749 0.8838 0.8838
free energy = -0.114324403205E+03 energy without entropy= -0.114337084038E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 12) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.9625150E-04 (-0.5938656E-06)
number of electron 54.0000114 magnetization 0.0000001
augmentation part 2.4653819 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5099
3.9403 2.4821 1.8144 0.9884 0.9884 1.2765 1.2765 1.0298 1.0298 0.9406
0.8415
free energy = -0.114324499457E+03 energy without entropy= -0.114337181972E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 13) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.6559789E-04 (-0.4803142E-06)
number of electron 54.0000114 magnetization 0.0000001
augmentation part 2.4653340 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5417
4.5734 2.4756 2.0247 1.4069 1.4069 0.9873 0.9873 1.0283 1.0283 0.8682
0.8682 0.8461
free energy = -0.114324565055E+03 energy without entropy= -0.114337248582E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3463136E-04 (-0.1985811E-06)
number of electron 54.0000114 magnetization 0.0000001
augmentation part 2.4653419 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6316
5.6197 2.5549 2.2934 1.5721 1.5721 0.9871 0.9871 1.0853 1.0853 0.9898
0.9898 0.8481 0.6257
free energy = -0.114324599686E+03 energy without entropy= -0.114337283034E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 15) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1811096E-04 (-0.1184589E-06)
number of electron 54.0000114 magnetization 0.0000001
augmentation part 2.4653522 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6538
6.0549 2.7590 2.4258 1.6443 1.6443 0.9874 0.9874 1.1193 1.1193 1.0626
0.9456 0.9456 0.8518 0.6054
free energy = -0.114324617797E+03 energy without entropy= -0.114337300814E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 16) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1097988E-04 (-0.4821894E-07)
number of electron 54.0000114 magnetization 0.0000001
augmentation part 2.4653514 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7327
6.8168 3.2046 2.4927 1.8866 1.5367 1.5367 0.9873 0.9873 1.1137 1.1137
0.9679 0.9679 0.9362 0.8423 0.6007
free energy = -0.114324628777E+03 energy without entropy= -0.114337311933E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 17) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1044443E-04 (-0.3817144E-07)
number of electron 54.0000114 magnetization 0.0000001
augmentation part 2.4653502 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7327
7.2655 3.5352 2.5151 2.0701 1.5865 1.5865 0.9875 0.9875 1.1125 1.1125
0.9625 0.9625 0.9438 0.8400 0.6624 0.5939
free energy = -0.114324639221E+03 energy without entropy= -0.114337322765E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 18) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2724294E-05 (-0.1170400E-07)
number of electron 54.0000114 magnetization 0.0000001
augmentation part 2.4653502 magnetization 0.0000001
free energy = -0.114324641946E+03 energy without entropy= -0.114337325326E+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 -94.2868 2 -58.5987 3 -58.8249 4 -59.1337 5 -59.3998
6 -59.4888 7 -42.1506 8 -42.0050 9 -42.0097 10 -41.4457
11 -41.6242 12 -41.5211 13 -41.5703 14 -41.7034 15 -41.7635
16 -41.7080 17 -41.8049 18 -41.7911 19 -79.9860 20 -80.0197
21 -80.0903
E-fermi : -5.6854 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 -25.0984 1.00000
2 -24.4135 1.00000
3 -24.0692 1.00000
4 -18.6435 1.00000
5 -17.0969 1.00000
6 -16.6043 1.00000
7 -16.1796 1.00000
8 -14.3227 1.00000
9 -12.8480 1.00000
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12 -10.8624 1.00000
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14 -10.5938 1.00000
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21 -7.2857 1.00000
22 -6.9746 1.00000
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24 -6.4557 1.00000
25 -6.3920 1.00000
26 -6.1738 1.00149
27 -5.8524 0.99850
28 -1.5215 -0.00000
29 -1.1947 -0.00000
30 -0.7310 -0.00000
31 -0.3571 0.00000
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50 0.6915 0.00000
51 0.7067 0.00000
52 0.7490 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0984 1.00000
2 -24.4135 1.00000
3 -24.0692 1.00000
4 -18.6435 1.00000
5 -17.0969 1.00000
6 -16.6043 1.00000
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26 -6.1738 1.00149
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51 0.7067 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
19.670 27.452 -0.008 0.003 -0.002 -0.015 0.005 -0.004
27.452 38.317 -0.011 0.004 -0.003 -0.020 0.007 -0.006
-0.008 -0.011 4.349 0.004 -0.000 8.114 0.008 -0.000
0.003 0.004 0.004 4.353 0.002 0.008 8.122 0.003
-0.002 -0.003 -0.000 0.002 4.348 -0.000 0.003 8.113
-0.015 -0.020 8.114 0.008 -0.000 15.148 0.014 -0.000
0.005 0.007 0.008 8.122 0.003 0.014 15.164 0.006
-0.004 -0.006 -0.000 0.003 8.113 -0.000 0.006 15.146
pseudopotential strength for first ion, spin component: 2
19.670 27.452 -0.008 0.003 -0.002 -0.015 0.005 -0.004
27.452 38.317 -0.011 0.004 -0.003 -0.020 0.007 -0.006
-0.008 -0.011 4.349 0.004 -0.000 8.114 0.008 -0.000
0.003 0.004 0.004 4.353 0.002 0.008 8.122 0.003
-0.002 -0.003 -0.000 0.002 4.348 -0.000 0.003 8.113
-0.015 -0.020 8.114 0.008 -0.000 15.148 0.014 -0.000
0.005 0.007 0.008 8.122 0.003 0.014 15.164 0.006
-0.004 -0.006 -0.000 0.003 8.113 -0.000 0.006 15.146
total augmentation occupancy for first ion, spin component: 1
9.870 -4.975 -1.025 0.986 0.202 0.435 -0.411 -0.074
-4.975 2.703 0.763 -0.728 -0.099 -0.299 0.274 0.035
-1.025 0.763 5.146 -1.393 -0.292 -1.595 0.451 0.124
0.986 -0.728 -1.393 2.698 -0.446 0.455 -0.691 0.151
0.202 -0.099 -0.292 -0.446 6.039 0.124 0.150 -1.988
0.435 -0.299 -1.595 0.455 0.124 0.519 -0.152 -0.049
-0.411 0.274 0.451 -0.691 0.150 -0.152 0.192 -0.051
-0.074 0.035 0.124 0.151 -1.988 -0.049 -0.051 0.679
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
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-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
------------------------ 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 1577.33861 2378.41577 610.46603 58.69758 -652.04077 -449.99543
Hartree 2052.74636 2927.94031 1513.20446 29.90315 -511.15224 -361.47339
E(xc) -214.59384 -214.58465 -215.32936 0.13299 -0.26627 -0.04955
Local -4184.68634 -5873.98412 -2699.82094 -84.49798 1160.10448 806.61038
n-local -88.02415 -91.84269 -100.11484 0.70848 -5.11938 -4.21201
augment 13.35921 15.17153 16.31453 -0.02531 0.83945 1.05109
Kinetic 835.02039 852.47964 872.83125 -4.94960 7.36748 9.44208
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.8956102 -5.4600668 -1.5047162 -0.0306904 -0.2672656 1.3731610
in kB -1.0541806 -0.7289996 -0.2009018 -0.0040976 -0.0356839 0.1833373
external PRESSURE = -0.6613607 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
-----------------------------------------------------------------------------------------------
-.498E+01 -.148E+02 0.609E+02 0.618E+01 0.168E+02 -.619E+02 -.140E+01 -.168E+01 0.192E+01 -.274E-04 -.353E-04 -.159E-04
0.482E+01 -.322E+02 0.147E+03 -.451E+01 0.295E+02 -.145E+03 -.142E+00 0.331E+01 -.148E+01 -.129E-04 -.198E-04 -.380E-04
-.675E+02 -.199E+03 0.904E+01 0.678E+02 0.199E+03 -.945E+01 -.570E+00 -.668E+00 0.221E+00 0.164E-04 0.267E-04 0.639E-05
0.139E+03 0.166E+03 -.105E+03 -.144E+03 -.169E+03 0.108E+03 0.537E+01 0.216E+01 -.369E+01 0.519E-04 0.133E-05 -.156E-04
-.227E+03 -.102E+02 0.493E+02 0.232E+03 0.117E+02 -.516E+02 -.587E+01 -.177E+01 0.254E+01 0.500E-04 0.230E-04 -.142E-04
0.185E+03 -.143E+03 -.610E+01 -.188E+03 0.148E+03 0.538E+01 0.391E+01 -.514E+01 0.785E+00 0.721E-05 0.634E-05 0.479E-05
0.216E+02 -.831E+01 0.841E+02 -.239E+02 0.850E+01 -.898E+02 0.215E+01 0.177E+00 0.532E+01 -.364E-05 -.535E-05 -.268E-05
-.616E+01 -.750E+02 0.319E+02 0.594E+01 0.796E+02 -.349E+02 0.214E+00 -.492E+01 0.260E+01 0.737E-06 -.165E-05 0.660E-05
-.345E+02 -.438E+02 -.535E+02 0.367E+02 0.441E+02 0.585E+02 -.233E+01 -.737E+00 -.502E+01 0.539E-05 0.860E-05 0.626E-05
-.343E+01 0.786E+02 -.371E+02 0.499E+01 -.833E+02 0.391E+02 -.180E+01 0.483E+01 -.204E+01 0.134E-04 -.628E-05 0.876E-05
0.401E+02 -.580E+01 -.734E+02 -.421E+02 0.982E+01 0.784E+02 0.189E+01 -.351E+01 -.447E+01 -.451E-06 0.503E-05 0.191E-04
0.711E+02 0.387E+02 0.297E+02 -.756E+02 -.395E+02 -.333E+02 0.435E+01 0.649E+00 0.357E+01 -.576E-05 -.704E-06 -.119E-04
-.709E+02 0.488E+02 0.490E+01 0.740E+02 -.527E+02 -.473E+01 -.345E+01 0.419E+01 -.704E-01 -.695E-05 0.128E-04 0.143E-05
-.372E+02 -.189E+02 0.698E+02 0.367E+02 0.209E+02 -.752E+02 0.166E+00 -.206E+01 0.524E+01 0.452E-06 -.346E-05 0.146E-04
-.610E+02 -.484E+02 -.335E+02 0.633E+02 0.528E+02 0.369E+02 -.214E+01 -.432E+01 -.310E+01 0.656E-06 -.744E-05 -.642E-05
0.862E+02 0.207E+00 0.791E+00 -.906E+02 -.176E+01 -.836E+00 0.511E+01 0.152E+01 0.832E-01 -.654E-06 -.208E-05 -.504E-06
0.195E+02 -.609E+02 -.556E+02 -.188E+02 0.645E+02 0.601E+02 -.788E+00 -.354E+01 -.433E+01 0.156E-05 0.881E-05 0.796E-05
0.250E+02 -.541E+02 0.533E+02 -.238E+02 0.571E+02 -.582E+02 -.117E+01 -.294E+01 0.470E+01 0.468E-05 0.311E-05 -.708E-05
-.666E+02 0.238E+03 0.259E+02 0.948E+02 -.255E+03 -.327E+02 -.281E+02 0.173E+02 0.643E+01 0.536E-04 -.169E-04 -.115E-03
-.157E+03 0.943E+02 -.103E+03 0.154E+03 -.115E+03 0.124E+03 0.377E+01 0.206E+02 -.207E+02 0.376E-04 0.994E-04 0.595E-04
0.160E+03 0.106E+01 -.760E+02 -.165E+03 -.258E+02 0.882E+02 0.485E+01 0.252E+02 -.121E+02 0.559E-04 0.774E-04 0.798E-04
-----------------------------------------------------------------------------------------------
0.160E+02 -.486E+02 0.236E+02 -.853E-13 -.249E-13 0.000E+00 -.160E+02 0.486E+02 -.236E+02 0.242E-03 0.174E-03 -.122E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.28777 9.90493 10.11454 -0.199333 0.321038 0.912370
6.55837 11.42930 9.03205 0.168832 0.678501 0.009087
7.06162 12.59894 9.51714 -0.311552 -0.561818 -0.191996
4.85486 7.80787 11.32114 0.528731 -0.440746 -0.743555
9.17265 10.07062 9.85617 -0.404641 -0.308279 0.236579
3.84781 11.53035 10.46221 0.385817 -0.462614 0.066446
6.14580 11.40797 8.02977 -0.202851 0.369065 -0.451494
7.02022 13.56209 8.98966 -0.004551 -0.297336 -0.355572
7.51310 12.72534 10.51129 -0.151211 -0.386611 0.005948
5.20464 6.83937 11.72589 -0.235378 0.083656 -0.132247
4.52506 8.43631 12.13276 -0.098598 0.511206 0.501723
4.01345 7.67060 10.63289 -0.191153 -0.191314 -0.024955
9.87935 9.20826 9.87250 -0.378059 0.294806 0.094598
9.12301 10.45920 8.82994 -0.343088 -0.112585 -0.178363
9.57954 10.88849 10.45360 0.188188 0.127299 0.332831
2.77693 11.19979 10.44497 0.676465 -0.035945 0.037728
3.99726 12.21553 11.30646 -0.071865 0.057799 0.149580
4.06858 12.09216 9.54592 -0.021649 0.007075 -0.146725
5.98096 8.34341 10.61679 0.101785 -0.081875 -0.367458
7.91321 9.64061 10.41125 0.715326 0.026654 0.135267
4.71759 10.38418 10.61405 -0.151215 0.402023 0.110207
-----------------------------------------------------------------------------------
total drift: 0.011455 -0.003577 -0.002801
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.3246419457 eV
energy without entropy= -114.3373253260 energy(sigma->0) = -114.32886974
d Force = 0.5847523E-01[-0.276E-02, 0.120E+00] d Energy = 0.5790188E-01 0.573E-03
d Force =-0.3287264E+02[-0.302E+02,-0.355E+02] d Ewald =-0.3290826E+02 0.356E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2494218E-01 (-0.1139992E+01)
number of electron 54.0000084 magnetization 0.0000000
augmentation part 2.4645829 magnetization -0.0000000
free energy = -0.114349581404E+03 energy without entropy= -0.114363045653E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2196519E-01 (-0.2637889E-01)
number of electron 54.0000085 magnetization 0.0000001
augmentation part 2.4655471 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8838
0.8838
free energy = -0.114371546590E+03 energy without entropy= -0.114384947857E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.1320266E-03 (-0.4935361E-03)
number of electron 54.0000085 magnetization 0.0000001
augmentation part 2.4644442 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5639
0.9826 2.1453
free energy = -0.114371414563E+03 energy without entropy= -0.114384737286E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3718212E-03 (-0.3490220E-03)
number of electron 54.0000085 magnetization 0.0000001
augmentation part 2.4639576 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3550
2.3029 0.8811 0.8811
free energy = -0.114371786384E+03 energy without entropy= -0.114384958944E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.7113082E-04 (-0.8876998E-04)
number of electron 54.0000085 magnetization 0.0000001
augmentation part 2.4642596 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3407
2.4255 1.0541 1.0541 0.8292
free energy = -0.114371857515E+03 energy without entropy= -0.114385001789E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1506197E-05 (-0.2082549E-04)
number of electron 54.0000085 magnetization 0.0000001
augmentation part 2.4643444 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2710
2.3549 1.0641 1.0641 0.9359 0.9359
free energy = -0.114371859021E+03 energy without entropy= -0.114385003220E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5481031E-05 (-0.2834255E-05)
number of electron 54.0000085 magnetization 0.0000001
augmentation part 2.4643444 magnetization 0.0000000
free energy = -0.114371864502E+03 energy without entropy= -0.114384998720E+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 -94.3236 2 -58.6241 3 -58.8512 4 -59.1515 5 -59.3970
6 -59.5018 7 -42.1637 8 -42.0028 9 -42.0054 10 -41.4908
11 -41.5556 12 -41.5377 13 -41.5580 14 -41.6377 15 -41.6729
16 -41.7109 17 -41.7803 18 -41.7709 19 -80.0097 20 -80.0047
21 -80.1085
E-fermi : -5.7040 XC(G=0): -0.2653 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0957 1.00000
2 -24.4200 1.00000
3 -24.0945 1.00000
4 -18.6715 1.00000
5 -17.0706 1.00000
6 -16.5873 1.00000
7 -16.1692 1.00000
8 -14.3232 1.00000
9 -12.8551 1.00000
10 -11.8323 1.00000
11 -11.5097 1.00000
12 -10.8640 1.00000
13 -10.7127 1.00000
14 -10.5984 1.00000
15 -10.3816 1.00000
16 -10.2907 1.00000
17 -10.0824 1.00000
18 -9.9360 1.00000
19 -9.7865 1.00000
20 -8.3827 1.00000
21 -7.2578 1.00000
22 -6.9410 1.00000
23 -6.8932 1.00000
24 -6.4760 1.00000
25 -6.3923 1.00001
26 -6.1739 1.00221
27 -5.8704 0.99778
28 -1.5346 -0.00000
29 -1.1812 -0.00000
30 -0.7250 -0.00000
31 -0.3714 0.00000
32 -0.1793 0.00000
33 -0.0540 0.00000
34 0.0926 0.00000
35 0.0968 0.00000
36 0.2124 0.00000
37 0.2715 0.00000
38 0.3008 0.00000
39 0.3856 0.00000
40 0.4477 0.00000
41 0.4498 0.00000
42 0.4677 0.00000
43 0.4940 0.00000
44 0.5031 0.00000
45 0.5382 0.00000
46 0.5494 0.00000
47 0.5825 0.00000
48 0.6431 0.00000
49 0.6628 0.00000
50 0.6815 0.00000
51 0.6984 0.00000
52 0.7251 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0957 1.00000
2 -24.4200 1.00000
3 -24.0945 1.00000
4 -18.6715 1.00000
5 -17.0706 1.00000
6 -16.5873 1.00000
7 -16.1692 1.00000
8 -14.3232 1.00000
9 -12.8551 1.00000
10 -11.8323 1.00000
11 -11.5097 1.00000
12 -10.8640 1.00000
13 -10.7127 1.00000
14 -10.5984 1.00000
15 -10.3816 1.00000
16 -10.2907 1.00000
17 -10.0824 1.00000
18 -9.9360 1.00000
19 -9.7865 1.00000
20 -8.3827 1.00000
21 -7.2578 1.00000
22 -6.9410 1.00000
23 -6.8932 1.00000
24 -6.4760 1.00000
25 -6.3923 1.00001
26 -6.1739 1.00221
27 -5.8704 0.99778
28 -1.5346 -0.00000
29 -1.1812 -0.00000
30 -0.7250 -0.00000
31 -0.3714 0.00000
32 -0.1793 0.00000
33 -0.0540 0.00000
34 0.0926 0.00000
35 0.0968 0.00000
36 0.2124 0.00000
37 0.2715 0.00000
38 0.3008 0.00000
39 0.3856 0.00000
40 0.4477 0.00000
41 0.4498 0.00000
42 0.4678 0.00000
43 0.4940 0.00000
44 0.5031 0.00000
45 0.5382 0.00000
46 0.5494 0.00000
47 0.5825 0.00000
48 0.6431 0.00000
49 0.6628 0.00000
50 0.6815 0.00000
51 0.6984 0.00000
52 0.7251 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.673 27.456 -0.007 0.003 -0.002 -0.014 0.006 -0.004
27.456 38.322 -0.010 0.004 -0.003 -0.020 0.008 -0.006
-0.007 -0.010 4.349 0.004 0.000 8.114 0.008 0.000
0.003 0.004 0.004 4.353 0.002 0.008 8.122 0.003
-0.002 -0.003 0.000 0.002 4.348 0.000 0.003 8.112
-0.014 -0.020 8.114 0.008 0.000 15.148 0.014 0.000
0.006 0.008 0.008 8.122 0.003 0.014 15.164 0.006
-0.004 -0.006 0.000 0.003 8.112 0.000 0.006 15.145
pseudopotential strength for first ion, spin component: 2
19.673 27.456 -0.007 0.003 -0.002 -0.014 0.006 -0.004
27.456 38.322 -0.010 0.004 -0.003 -0.020 0.008 -0.006
-0.007 -0.010 4.349 0.004 0.000 8.114 0.008 0.000
0.003 0.004 0.004 4.353 0.002 0.008 8.122 0.003
-0.002 -0.003 0.000 0.002 4.348 0.000 0.003 8.112
-0.014 -0.020 8.114 0.008 0.000 15.148 0.014 0.000
0.006 0.008 0.008 8.122 0.003 0.014 15.164 0.006
-0.004 -0.006 0.000 0.003 8.112 0.000 0.006 15.145
total augmentation occupancy for first ion, spin component: 1
9.723 -4.886 -0.998 0.965 0.134 0.424 -0.402 -0.047
-4.886 2.651 0.745 -0.721 -0.059 -0.292 0.271 0.019
-0.998 0.745 5.121 -1.366 -0.267 -1.587 0.440 0.114
0.965 -0.721 -1.366 2.698 -0.443 0.443 -0.691 0.150
0.134 -0.059 -0.267 -0.443 5.895 0.115 0.149 -1.933
0.424 -0.292 -1.587 0.443 0.115 0.516 -0.147 -0.045
-0.402 0.271 0.440 -0.691 0.149 -0.147 0.191 -0.051
-0.047 0.019 0.114 0.150 -1.933 -0.045 -0.051 0.658
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
------------------------ 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 1570.95880 2370.65445 617.58265 55.04684 -645.49607 -446.96651
Hartree 2048.16723 2921.17866 1517.37139 27.39175 -505.41084 -358.51840
E(xc) -214.48946 -214.49739 -215.21642 0.12708 -0.26361 -0.05037
Local -4173.64071 -5859.62550 -2711.20497 -78.65718 1147.45220 800.42201
n-local -88.14792 -91.80290 -99.89559 0.67017 -5.13433 -4.20573
augment 13.36930 15.18803 16.31435 -0.00019 0.85735 1.06042
Kinetic 834.36814 852.21720 871.98284 -4.50908 7.66626 9.60510
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.4704598 -5.7433009 -2.1215920 0.0693744 -0.3290277 1.3465098
in kB -1.1309315 -0.7668155 -0.2832639 0.0092625 -0.0439301 0.1797790
external PRESSURE = -0.7270037 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 -.142E+02 0.604E+02 0.649E+01 0.162E+02 -.617E+02 -.110E+01 -.175E+01 0.224E+01 -.788E-02 -.284E-02 -.225E-02
0.508E+01 -.306E+02 0.149E+03 -.480E+01 0.279E+02 -.147E+03 -.153E+00 0.325E+01 -.134E+01 -.479E-02 0.109E-02 -.583E-02
-.677E+02 -.199E+03 0.930E+01 0.680E+02 0.199E+03 -.966E+01 -.537E+00 -.619E+00 0.210E+00 -.475E-02 0.145E-02 -.573E-02
0.138E+03 0.167E+03 -.104E+03 -.143E+03 -.169E+03 0.107E+03 0.529E+01 0.236E+01 -.361E+01 -.244E-02 -.816E-02 -.253E-02
-.227E+03 -.875E+01 0.508E+02 0.232E+03 0.103E+02 -.532E+02 -.579E+01 -.153E+01 0.260E+01 -.292E-02 -.603E-02 -.339E-03
0.185E+03 -.143E+03 -.502E+01 -.189E+03 0.148E+03 0.423E+01 0.396E+01 -.505E+01 0.853E+00 -.324E-02 -.357E-02 -.705E-03
0.217E+02 -.832E+01 0.839E+02 -.240E+02 0.852E+01 -.897E+02 0.216E+01 0.151E+00 0.531E+01 -.659E-03 0.262E-03 -.263E-04
-.641E+01 -.750E+02 0.318E+02 0.621E+01 0.795E+02 -.347E+02 0.187E+00 -.490E+01 0.257E+01 -.807E-03 0.516E-03 -.911E-03
-.342E+02 -.438E+02 -.534E+02 0.363E+02 0.442E+02 0.583E+02 -.229E+01 -.731E+00 -.500E+01 -.931E-03 0.101E-02 -.711E-03
-.378E+01 0.785E+02 -.374E+02 0.543E+01 -.834E+02 0.393E+02 -.183E+01 0.486E+01 -.209E+01 -.573E-03 -.799E-04 -.719E-03
0.397E+02 -.542E+01 -.731E+02 -.415E+02 0.923E+01 0.778E+02 0.183E+01 -.344E+01 -.439E+01 -.443E-03 -.140E-02 -.815E-03
0.712E+02 0.385E+02 0.293E+02 -.758E+02 -.394E+02 -.329E+02 0.440E+01 0.641E+00 0.352E+01 0.315E-03 -.538E-03 -.150E-03
-.706E+02 0.492E+02 0.507E+01 0.736E+02 -.531E+02 -.491E+01 -.343E+01 0.420E+01 -.593E-01 -.679E-03 -.103E-02 -.259E-03
-.371E+02 -.184E+02 0.696E+02 0.365E+02 0.202E+02 -.748E+02 0.155E+00 -.201E+01 0.516E+01 -.874E-03 -.165E-03 -.114E-02
-.616E+02 -.479E+02 -.325E+02 0.639E+02 0.521E+02 0.357E+02 -.219E+01 -.423E+01 -.298E+01 -.475E-03 0.756E-04 -.540E-04
0.861E+02 0.489E+00 0.778E+00 -.906E+02 -.208E+01 -.825E+00 0.511E+01 0.152E+01 0.758E-01 0.247E-03 -.296E-03 -.436E-03
0.201E+02 -.612E+02 -.549E+02 -.194E+02 0.648E+02 0.593E+02 -.715E+00 -.357E+01 -.427E+01 -.732E-03 -.445E-03 -.843E-03
0.251E+02 -.536E+02 0.535E+02 -.240E+02 0.565E+02 -.583E+02 -.113E+01 -.290E+01 0.468E+01 -.572E-03 -.144E-03 -.419E-03
-.657E+02 0.237E+03 0.309E+02 0.938E+02 -.254E+03 -.381E+02 -.280E+02 0.173E+02 0.688E+01 -.863E-02 -.943E-02 -.137E-01
-.154E+03 0.902E+02 -.109E+03 0.151E+03 -.110E+03 0.130E+03 0.417E+01 0.198E+02 -.215E+02 -.195E-02 0.521E-02 0.156E-01
0.156E+03 0.233E+00 -.814E+02 -.161E+03 -.249E+02 0.942E+02 0.449E+01 0.250E+02 -.127E+02 -.393E-02 0.309E-02 0.113E-01
-----------------------------------------------------------------------------------------------
0.155E+02 -.483E+02 0.239E+02 0.000E+00 -.604E-13 0.853E-13 -.155E+02 0.483E+02 -.239E+02 -.467E-01 -.214E-01 -.107E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.28477 9.91317 10.11704 -0.061029 0.218888 0.958084
6.55756 11.42651 9.02082 0.118159 0.614755 0.011977
7.05936 12.59221 9.51292 -0.256247 -0.422099 -0.150963
4.86058 7.80113 11.31120 0.396918 -0.141013 -0.536172
9.17383 10.06415 9.86242 -0.243555 0.006819 0.187206
3.84243 11.53337 10.46747 0.381231 -0.284646 0.063589
6.14341 11.40948 8.01842 -0.176412 0.351897 -0.423244
7.02263 13.55920 8.98771 -0.006876 -0.351495 -0.327009
7.50652 12.71794 10.51202 -0.177867 -0.412004 -0.074523
5.21308 6.83927 11.71981 -0.189356 -0.014188 -0.132105
4.53232 8.43374 12.13026 -0.026993 0.365569 0.309543
4.01214 7.66494 10.63170 -0.176599 -0.207474 -0.041701
9.87615 9.19861 9.87681 -0.393015 0.258731 0.100609
9.12401 10.45131 8.82927 -0.354935 -0.174151 -0.014605
9.60203 10.88607 10.45234 0.106196 -0.020746 0.213196
2.77248 11.20056 10.45138 0.671996 -0.071326 0.028130
3.98012 12.23048 11.30682 -0.057386 0.020749 0.100531
4.06022 12.09164 9.54487 -0.027856 -0.040028 -0.076387
5.98004 8.34394 10.60140 0.111206 -0.006133 -0.385951
7.91832 9.65837 10.43314 0.409376 0.016317 0.105121
4.71981 10.39925 10.63315 -0.046953 0.291579 0.084674
-----------------------------------------------------------------------------------
total drift: 0.015460 -0.013676 -0.000788
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.3718645024 eV
energy without entropy= -114.3849987202 energy(sigma->0) = -114.37624258
d Force = 0.4737999E-01[ 0.413E-01, 0.535E-01] d Energy = 0.4722256E-01 0.157E-03
d Force = 0.7024091E+01[ 0.729E+01, 0.676E+01] d Ewald = 0.7024661E+01-0.570E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.047223 1 .order -0.047380 -0.053498 -0.041262
(g-gl).g = 0.252E+00 g.g = 0.339E+00 gl.gl = 0.383E+00
g(Force) = 0.339E+00 g(Stress)= 0.000E+00 ortho = 0.793E-02
gamma = 0.65862
trial = 0.15549
opt step = 0.62198 (harmonic = 0.67985) maximal distance =0.08994243
next E = -114.441593 (d E = -0.11695)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1700687E+00 (-0.1019274E+02)
number of electron 53.9999968 magnetization 0.0000001
augmentation part 2.4581969 magnetization 0.0000000
free energy = -0.114201790311E+03 energy without entropy= -0.114217836261E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 2) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2441475E+00 (-0.2808454E+00)
number of electron 53.9999968 magnetization 0.0000001
augmentation part 2.4728032 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7984
0.7984
free energy = -0.114445937853E+03 energy without entropy= -0.114463278101E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 3) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) : 0.9051089E-02 (-0.6051240E-02)
number of electron 53.9999968 magnetization 0.0000001
augmentation part 2.4629773 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4505
0.9440 1.9570
free energy = -0.114436886764E+03 energy without entropy= -0.114453448324E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 4) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3287067E-03 (-0.3910273E-02)
number of electron 53.9999968 magnetization 0.0000001
augmentation part 2.4550232 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3405
2.2058 0.9079 0.9079
free energy = -0.114437215471E+03 energy without entropy= -0.114452533114E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.7270769E-03 (-0.8973175E-03)
number of electron 53.9999968 magnetization 0.0000001
augmentation part 2.4579625 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3096
2.3830 1.0149 1.0149 0.8254
free energy = -0.114437942548E+03 energy without entropy= -0.114453584837E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1434332E-03 (-0.1703650E-03)
number of electron 53.9999968 magnetization 0.0000001
augmentation part 2.4588397 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2804
2.3096 1.0200 1.0200 1.0262 1.0262
free energy = -0.114438085981E+03 energy without entropy= -0.114453909407E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 7) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4961314E-04 (-0.2058747E-04)
number of electron 53.9999968 magnetization 0.0000001
augmentation part 2.4591597 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3665
2.5514 1.5514 1.1799 0.8850 1.0155 1.0155
free energy = -0.114438135594E+03 energy without entropy= -0.114453841568E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1604752E-03 (-0.1407493E-04)
number of electron 53.9999968 magnetization 0.0000001
augmentation part 2.4590729 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3372
2.5351 1.8384 1.0953 1.0953 0.8904 0.9531 0.9531
free energy = -0.114438296069E+03 energy without entropy= -0.114453902247E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 9) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.6861620E-04 (-0.4453282E-05)
number of electron 53.9999968 magnetization 0.0000001
augmentation part 2.4591158 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2776
2.5395 1.9579 0.9724 0.9724 1.0242 1.0242 0.8653 0.8653
free energy = -0.114438364685E+03 energy without entropy= -0.114454012115E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 10) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.5289734E-04 (-0.1251782E-05)
number of electron 53.9999968 magnetization 0.0000001
augmentation part 2.4592021 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3817
2.4344 2.4344 1.4311 1.4311 0.9531 0.9531 0.8560 0.9711 0.9711
free energy = -0.114438417583E+03 energy without entropy= -0.114454068929E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1441077E-03 (-0.1568897E-05)
number of electron 53.9999968 magnetization 0.0000000
augmentation part 2.4592777 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4249
3.1431 2.6075 1.6435 0.9559 0.9559 1.2567 0.9051 0.9051 0.9381 0.9381
free energy = -0.114438561690E+03 energy without entropy= -0.114454189539E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7344715E-04 (-0.7689703E-06)
number of electron 53.9999968 magnetization 0.0000000
augmentation part 2.4592572 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4371
3.7228 2.5445 1.7017 1.0075 1.0075 0.9826 0.9826 1.0876 0.9747 0.9747
0.8223
free energy = -0.114438635137E+03 energy without entropy= -0.114454228411E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 13) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.4281610E-04 (-0.5003306E-06)
number of electron 53.9999968 magnetization 0.0000000
augmentation part 2.4592102 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5057
4.3467 2.5411 1.7339 1.2680 1.2680 0.9638 0.9638 1.0787 1.0787 0.8983
0.9633 0.9633
free energy = -0.114438677954E+03 energy without entropy= -0.114454252182E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3767239E-04 (-0.2078754E-06)
number of electron 53.9999968 magnetization 0.0000000
augmentation part 2.4592134 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5778
5.0189 2.4836 2.2557 1.4881 1.4881 0.9794 0.9794 1.0784 1.0784 0.8777
0.8777 0.9533 0.9533
free energy = -0.114438715626E+03 energy without entropy= -0.114454288391E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 15) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.3245339E-04 (-0.2202560E-06)
number of electron 53.9999968 magnetization 0.0000000
augmentation part 2.4592022 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6067
5.7293 2.5895 2.5895 1.4419 1.4419 1.1518 1.1518 0.9623 0.9623 1.0111
1.0111 0.8871 0.8871 0.6770
free energy = -0.114438748079E+03 energy without entropy= -0.114454315155E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 16) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1144317E-04 (-0.7380957E-07)
number of electron 53.9999968 magnetization 0.0000000
augmentation part 2.4592065 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6695
6.7974 2.7347 2.4197 1.6720 1.4082 1.4082 0.9772 0.9772 1.1252 1.1252
0.9813 0.9813 0.9513 0.8623 0.6211
free energy = -0.114438759523E+03 energy without entropy= -0.114454324070E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 17) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.9099009E-05 (-0.5116183E-07)
number of electron 53.9999968 magnetization 0.0000000
augmentation part 2.4592065 magnetization 0.0000001
free energy = -0.114438768622E+03 energy without entropy= -0.114454334251E+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 -94.4486 2 -58.7031 3 -58.9305 4 -59.2242 5 -59.3921
6 -59.5510 7 -42.2131 8 -41.9968 9 -41.9917 10 -41.6501
11 -41.3804 12 -41.6036 13 -41.5236 14 -41.4429 15 -41.3842
16 -41.7289 17 -41.7047 18 -41.7171 19 -80.0912 20 -79.9563
21 -80.1700
E-fermi : -5.7504 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 -25.0908 1.00000
2 -24.4307 1.00000
3 -24.1573 1.00000
4 -18.7574 1.00000
5 -17.0043 1.00000
6 -16.5386 1.00000
7 -16.1298 1.00000
8 -14.3252 1.00000
9 -12.8800 1.00000
10 -11.8262 1.00000
11 -11.5436 1.00000
12 -10.8835 1.00000
13 -10.7411 1.00000
14 -10.6003 1.00000
15 -10.3409 1.00000
16 -10.1997 1.00000
17 -10.1175 1.00000
18 -9.9340 1.00000
19 -9.8412 1.00000
20 -8.3843 1.00000
21 -7.2074 1.00000
22 -6.9925 1.00000
23 -6.8397 1.00000
24 -6.5439 1.00000
25 -6.4131 1.00001
26 -6.1613 1.00667
27 -5.9130 0.99331
28 -1.5857 -0.00000
29 -1.1413 -0.00000
30 -0.7476 -0.00000
31 -0.4196 0.00000
32 -0.2018 0.00000
33 -0.0764 0.00000
34 0.0681 0.00000
35 0.0977 0.00000
36 0.2084 0.00000
37 0.2799 0.00000
38 0.3059 0.00000
39 0.3944 0.00000
40 0.4493 0.00000
41 0.4544 0.00000
42 0.4686 0.00000
43 0.4895 0.00000
44 0.5090 0.00000
45 0.5408 0.00000
46 0.5502 0.00000
47 0.6019 0.00000
48 0.6312 0.00000
49 0.6593 0.00000
50 0.6763 0.00000
51 0.7030 0.00000
52 0.7254 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0908 1.00000
2 -24.4307 1.00000
3 -24.1573 1.00000
4 -18.7574 1.00000
5 -17.0043 1.00000
6 -16.5386 1.00000
7 -16.1298 1.00000
8 -14.3252 1.00000
9 -12.8800 1.00000
10 -11.8262 1.00000
11 -11.5436 1.00000
12 -10.8835 1.00000
13 -10.7411 1.00000
14 -10.6003 1.00000
15 -10.3409 1.00000
16 -10.1997 1.00000
17 -10.1175 1.00000
18 -9.9340 1.00000
19 -9.8412 1.00000
20 -8.3843 1.00000
21 -7.2074 1.00000
22 -6.9925 1.00000
23 -6.8397 1.00000
24 -6.5439 1.00000
25 -6.4131 1.00001
26 -6.1613 1.00667
27 -5.9130 0.99331
28 -1.5857 -0.00000
29 -1.1413 -0.00000
30 -0.7476 -0.00000
31 -0.4196 0.00000
32 -0.2018 0.00000
33 -0.0764 0.00000
34 0.0681 0.00000
35 0.0977 0.00000
36 0.2084 0.00000
37 0.2799 0.00000
38 0.3059 0.00000
39 0.3944 0.00000
40 0.4493 0.00000
41 0.4544 0.00000
42 0.4686 0.00000
43 0.4895 0.00000
44 0.5090 0.00000
45 0.5408 0.00000
46 0.5502 0.00000
47 0.6019 0.00000
48 0.6312 0.00000
49 0.6593 0.00000
50 0.6763 0.00000
51 0.7031 0.00000
52 0.7254 0.00000
--------------------------------------------------------------------------------------------------------
soft 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 -0.006 0.005 -0.002 -0.012 0.009 -0.004
27.469 38.341 -0.009 0.007 -0.003 -0.017 0.013 -0.006
-0.006 -0.009 4.349 0.004 0.000 8.114 0.008 0.000
0.005 0.007 0.004 4.353 0.002 0.008 8.122 0.003
-0.002 -0.003 0.000 0.002 4.347 0.000 0.003 8.111
-0.012 -0.017 8.114 0.008 0.000 15.150 0.014 0.001
0.009 0.013 0.008 8.122 0.003 0.014 15.164 0.005
-0.004 -0.006 0.000 0.003 8.111 0.001 0.005 15.144
pseudopotential strength for first ion, spin component: 2
19.683 27.469 -0.006 0.005 -0.002 -0.012 0.009 -0.004
27.469 38.341 -0.009 0.007 -0.003 -0.017 0.013 -0.006
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0.005 0.007 0.004 4.353 0.002 0.008 8.122 0.003
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total augmentation occupancy for first ion, spin component: 1
9.270 -4.613 -0.912 0.886 -0.060 0.389 -0.370 0.028
-4.613 2.495 0.688 -0.691 0.058 -0.269 0.256 -0.024
-0.912 0.688 5.024 -1.275 -0.201 -1.556 0.401 0.089
0.886 -0.691 -1.275 2.695 -0.444 0.404 -0.689 0.150
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0.389 -0.269 -1.556 0.404 0.089 0.506 -0.131 -0.036
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total augmentation occupancy for first ion, spin component: 2
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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 1548.11635 2344.99357 641.91355 43.31107 -623.85670 -437.17102
Hartree 2031.66050 2898.97895 1531.47433 19.76678 -486.89888 -349.08144
E(xc) -214.13546 -214.18421 -214.82624 0.10946 -0.25445 -0.05196
Local -4134.17931 -5812.32715 -2749.77965 -60.44034 1106.26988 780.58253
n-local -88.40906 -91.67396 -99.20382 0.51673 -5.16001 -4.18632
augment 13.39172 15.24044 16.27678 0.08690 0.90688 1.07838
Kinetic 832.27560 851.25710 869.08207 -3.07881 8.44894 10.05772
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.3355237 -6.7711183 -4.1188222 0.2717794 -0.5443485 1.2278952
in kB -1.3799451 -0.9040443 -0.5499236 0.0362866 -0.0726786 0.1639422
external PRESSURE = -0.9446377 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
-----------------------------------------------------------------------------------------------
-.669E+01 -.127E+02 0.586E+02 0.730E+01 0.146E+02 -.607E+02 -.332E+00 -.191E+01 0.321E+01 0.467E-03 0.233E-03 -.396E-04
0.580E+01 -.257E+02 0.154E+03 -.562E+01 0.230E+02 -.154E+03 -.202E+00 0.309E+01 -.901E+00 0.130E-03 -.678E-04 0.845E-04
-.681E+02 -.199E+03 0.101E+02 0.685E+02 0.200E+03 -.103E+02 -.449E+00 -.444E+00 0.168E+00 0.745E-04 -.621E-04 0.105E-03
0.136E+03 0.167E+03 -.100E+03 -.141E+03 -.170E+03 0.104E+03 0.505E+01 0.297E+01 -.339E+01 -.268E-03 -.120E-03 0.135E-03
-.227E+03 -.395E+01 0.550E+02 0.232E+03 0.566E+01 -.577E+02 -.555E+01 -.811E+00 0.276E+01 -.426E-03 -.437E-04 0.220E-03
0.187E+03 -.141E+03 -.177E+01 -.191E+03 0.146E+03 0.768E+00 0.413E+01 -.478E+01 0.105E+01 -.975E-04 0.255E-03 0.193E-04
0.220E+02 -.838E+01 0.836E+02 -.243E+02 0.860E+01 -.892E+02 0.218E+01 0.739E-01 0.528E+01 -.303E-05 -.111E-05 -.292E-04
-.712E+01 -.749E+02 0.313E+02 0.700E+01 0.792E+02 -.340E+02 0.110E+00 -.485E+01 0.247E+01 -.953E-05 0.149E-04 -.122E-04
-.333E+02 -.441E+02 -.532E+02 0.352E+02 0.443E+02 0.578E+02 -.217E+01 -.713E+00 -.495E+01 -.984E-07 -.446E-04 -.288E-05
-.485E+01 0.783E+02 -.380E+02 0.674E+01 -.836E+02 0.401E+02 -.193E+01 0.493E+01 -.227E+01 0.939E-05 -.164E-03 0.620E-04
0.383E+02 -.432E+01 -.722E+02 -.398E+02 0.751E+01 0.762E+02 0.166E+01 -.323E+01 -.416E+01 -.632E-04 0.700E-04 0.115E-03
0.716E+02 0.379E+02 0.281E+02 -.762E+02 -.388E+02 -.315E+02 0.452E+01 0.614E+00 0.337E+01 -.146E-03 -.523E-04 -.835E-04
-.694E+02 0.503E+02 0.556E+01 0.723E+02 -.543E+02 -.540E+01 -.340E+01 0.423E+01 -.239E-01 -.130E-03 0.889E-04 0.131E-04
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0.859E+02 0.134E+01 0.733E+00 -.904E+02 -.304E+01 -.782E+00 0.511E+01 0.152E+01 0.548E-01 -.916E-04 0.224E-04 -.453E-05
0.218E+02 -.620E+02 -.529E+02 -.213E+02 0.655E+02 0.569E+02 -.505E+00 -.364E+01 -.407E+01 -.968E-05 0.592E-04 0.353E-04
0.256E+02 -.521E+02 0.541E+02 -.246E+02 0.547E+02 -.586E+02 -.104E+01 -.276E+01 0.462E+01 -.155E-04 0.673E-04 -.516E-04
-.631E+02 0.233E+03 0.453E+02 0.909E+02 -.250E+03 -.540E+02 -.276E+02 0.170E+02 0.826E+01 0.789E-03 0.470E-03 -.293E-03
-.147E+03 0.779E+02 -.126E+03 0.142E+03 -.953E+02 0.150E+03 0.511E+01 0.174E+02 -.238E+02 0.326E-03 0.174E-03 -.226E-04
0.147E+03 -.217E+01 -.969E+02 -.150E+03 -.221E+02 0.112E+03 0.343E+01 0.242E+02 -.147E+02 0.320E-03 0.117E-03 -.152E-03
-----------------------------------------------------------------------------------------------
0.141E+02 -.472E+02 0.247E+02 -.568E-13 0.284E-13 -.426E-13 -.141E+02 0.472E+02 -.247E+02 0.687E-03 0.913E-03 0.168E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.27577 9.93789 10.12457 0.282284 -0.052321 1.091476
6.55512 11.41814 8.98712 -0.027390 0.420010 0.041776
7.05257 12.57203 9.50025 -0.099785 0.021454 -0.025753
4.87775 7.78089 11.28139 0.022102 0.724313 0.024864
9.17738 10.04475 9.88118 0.240611 0.895622 0.041718
3.82630 11.54242 10.48325 0.354708 0.257054 0.055305
6.13624 11.41401 7.98436 -0.094549 0.294499 -0.331814
7.02987 13.55053 8.98186 -0.013869 -0.517129 -0.241869
7.48676 12.69571 10.51420 -0.252346 -0.488150 -0.315199
5.23838 6.83897 11.70158 -0.044602 -0.309887 -0.123707
4.55407 8.42602 12.12278 0.160611 -0.036451 -0.218864
4.00820 7.64794 10.62815 -0.113830 -0.256278 -0.078200
9.86654 9.16968 9.88973 -0.449686 0.156400 0.130561
9.12701 10.42762 8.82728 -0.395278 -0.345657 0.451385
9.66949 10.87882 10.44858 -0.184437 -0.481901 -0.123275
2.75914 11.20288 10.47062 0.665451 -0.180865 0.007383
3.92870 12.27533 11.30791 -0.011176 -0.128999 -0.070466
4.03514 12.09008 9.54173 -0.038999 -0.181219 0.139892
5.97729 8.34552 10.55520 0.130546 0.226565 -0.422676
7.93365 9.71166 10.49881 -0.404492 0.003505 -0.025381
4.72645 10.44446 10.69045 0.274126 -0.020564 -0.007158
-----------------------------------------------------------------------------------
total drift: 0.001851 0.014661 -0.036457
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.4387686215 eV
energy without entropy= -114.4543342510 energy(sigma->0) = -114.44395716
d Force = 0.6717828E-01[ 0.106E-01, 0.124E+00] d Energy = 0.6690412E-01 0.274E-03
d Force = 0.2415398E+02[ 0.264E+02, 0.219E+02] d Ewald = 0.2417226E+02-0.183E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4132425E-01 (-0.1385337E+01)
number of electron 53.9999985 magnetization 0.0000000
augmentation part 2.4581644 magnetization 0.0000001
free energy = -0.114480083770E+03 energy without entropy= -0.114496445509E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2835682E-01 (-0.3355832E-01)
number of electron 53.9999985 magnetization 0.0000000
augmentation part 2.4617926 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8603
0.8603
free energy = -0.114508440593E+03 energy without entropy= -0.114525248806E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.2164042E-03 (-0.6994970E-03)
number of electron 53.9999985 magnetization 0.0000000
augmentation part 2.4601819 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5679
0.9617 2.1741
free energy = -0.114508224189E+03 energy without entropy= -0.114525083358E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1111949E-02 (-0.5142061E-03)
number of electron 53.9999985 magnetization 0.0000000
augmentation part 2.4582463 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3362
2.2689 0.8699 0.8699
free energy = -0.114509336138E+03 energy without entropy= -0.114526064701E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.6204997E-04 (-0.1278781E-03)
number of electron 53.9999985 magnetization 0.0000000
augmentation part 2.4589543 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3010
2.4151 0.9869 0.9869 0.8149
free energy = -0.114509398188E+03 energy without entropy= -0.114526211847E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1988401E-06 (-0.2643449E-04)
number of electron 53.9999985 magnetization 0.0000000
augmentation part 2.4593419 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2457
2.3313 1.0076 1.0076 0.9409 0.9409
free energy = -0.114509398387E+03 energy without entropy= -0.114526313400E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5360759E-05 (-0.2857840E-05)
number of electron 53.9999985 magnetization 0.0000000
augmentation part 2.4593419 magnetization -0.0000000
free energy = -0.114509403747E+03 energy without entropy= -0.114526305714E+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 -94.4450 2 -58.6836 3 -58.8949 4 -59.2549 5 -59.3987
6 -59.5533 7 -42.1526 8 -41.9892 9 -41.9938 10 -41.6033
11 -41.4007 12 -41.5826 13 -41.5181 14 -41.4817 15 -41.4531
16 -41.7380 17 -41.7156 18 -41.7295 19 -80.1225 20 -79.9463
21 -80.1785
E-fermi : -5.7589 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 -25.0966 1.00000
2 -24.4161 1.00000
3 -24.1540 1.00000
4 -18.7685 1.00000
5 -17.0049 1.00000
6 -16.5563 1.00000
7 -16.1567 1.00000
8 -14.2658 1.00000
9 -12.8869 1.00000
10 -11.8221 1.00000
11 -11.5511 1.00000
12 -10.8748 1.00000
13 -10.7571 1.00000
14 -10.5917 1.00000
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17 -10.1115 1.00000
18 -9.9301 1.00000
19 -9.8293 1.00000
20 -8.3612 1.00000
21 -7.1978 1.00000
22 -7.0421 1.00000
23 -6.8384 1.00000
24 -6.5548 1.00000
25 -6.4689 1.00000
26 -6.1479 1.00951
27 -5.9192 0.99049
28 -1.5335 -0.00000
29 -1.0304 -0.00000
30 -0.7544 -0.00000
31 -0.4380 -0.00000
32 -0.2180 0.00000
33 -0.0834 0.00000
34 0.0729 0.00000
35 0.0933 0.00000
36 0.2100 0.00000
37 0.2884 0.00000
38 0.3043 0.00000
39 0.3810 0.00000
40 0.4344 0.00000
41 0.4448 0.00000
42 0.4597 0.00000
43 0.4843 0.00000
44 0.5039 0.00000
45 0.5399 0.00000
46 0.5630 0.00000
47 0.5993 0.00000
48 0.6241 0.00000
49 0.6621 0.00000
50 0.6733 0.00000
51 0.6979 0.00000
52 0.7317 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0966 1.00000
2 -24.4161 1.00000
3 -24.1540 1.00000
4 -18.7685 1.00000
5 -17.0049 1.00000
6 -16.5563 1.00000
7 -16.1567 1.00000
8 -14.2658 1.00000
9 -12.8869 1.00000
10 -11.8221 1.00000
11 -11.5511 1.00000
12 -10.8748 1.00000
13 -10.7571 1.00000
14 -10.5917 1.00000
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17 -10.1115 1.00000
18 -9.9301 1.00000
19 -9.8293 1.00000
20 -8.3612 1.00000
21 -7.1978 1.00000
22 -7.0421 1.00000
23 -6.8384 1.00000
24 -6.5548 1.00000
25 -6.4689 1.00000
26 -6.1479 1.00951
27 -5.9192 0.99049
28 -1.5335 -0.00000
29 -1.0304 -0.00000
30 -0.7544 -0.00000
31 -0.4380 -0.00000
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33 -0.0834 0.00000
34 0.0729 0.00000
35 0.0934 0.00000
36 0.2100 0.00000
37 0.2885 0.00000
38 0.3043 0.00000
39 0.3810 0.00000
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46 0.5630 0.00000
47 0.5993 0.00000
48 0.6241 0.00000
49 0.6621 0.00000
50 0.6734 0.00000
51 0.6979 0.00000
52 0.7317 0.00000
--------------------------------------------------------------------------------------------------------
soft 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 -0.006 0.006 -0.002 -0.011 0.012 -0.004
27.468 38.339 -0.008 0.009 -0.003 -0.016 0.017 -0.006
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0.006 0.009 0.004 4.353 0.001 0.008 8.121 0.003
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-0.011 -0.016 8.114 0.008 0.000 15.149 0.014 0.001
0.012 0.017 0.008 8.121 0.003 0.014 15.163 0.005
-0.004 -0.006 0.000 0.003 8.110 0.001 0.005 15.143
pseudopotential strength for first ion, spin component: 2
19.682 27.468 -0.006 0.006 -0.002 -0.011 0.012 -0.004
27.468 38.339 -0.008 0.009 -0.003 -0.016 0.017 -0.006
-0.006 -0.008 4.349 0.004 0.000 8.114 0.008 0.000
0.006 0.009 0.004 4.353 0.001 0.008 8.121 0.003
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-0.011 -0.016 8.114 0.008 0.000 15.149 0.014 0.001
0.012 0.017 0.008 8.121 0.003 0.014 15.163 0.005
-0.004 -0.006 0.000 0.003 8.110 0.001 0.005 15.143
total augmentation occupancy for first ion, spin component: 1
9.271 -4.617 -1.000 0.883 -0.088 0.422 -0.366 0.038
-4.617 2.500 0.734 -0.690 0.074 -0.286 0.254 -0.030
-1.000 0.734 5.049 -1.210 -0.192 -1.568 0.378 0.085
0.883 -0.690 -1.210 2.683 -0.427 0.380 -0.684 0.144
-0.088 0.074 -0.192 -0.427 5.454 0.085 0.143 -1.764
0.422 -0.286 -1.568 0.380 0.085 0.511 -0.123 -0.034
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0.038 -0.030 0.085 0.144 -1.764 -0.034 -0.049 0.594
total augmentation occupancy for first ion, spin component: 2
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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 1541.00698 2339.13124 651.66945 41.00936 -613.06978 -432.45205
Hartree 2026.84271 2893.96907 1538.04731 18.06922 -480.00266 -345.69635
E(xc) -214.13773 -214.18219 -214.78931 0.10672 -0.24995 -0.04923
Local -4122.54509 -5801.43532 -2765.83410 -56.51790 1088.87391 772.42636
n-local -88.34979 -91.78821 -99.23316 0.42254 -5.08827 -4.17198
augment 13.39553 15.24951 16.27650 0.10758 0.90299 1.08564
Kinetic 832.07635 851.66248 868.51721 -2.59084 8.45677 10.16848
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.7668880 -6.4492844 -4.4019472 0.6066895 -0.1770011 1.3108855
in kB -1.4375387 -0.8610748 -0.5877250 0.0810020 -0.0236323 0.1750226
external PRESSURE = -0.9621128 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
-----------------------------------------------------------------------------------------------
-.719E+01 -.146E+02 0.557E+02 0.772E+01 0.161E+02 -.582E+02 -.197E+00 -.135E+01 0.327E+01 -.331E-03 -.567E-02 0.608E-02
0.681E+01 -.230E+02 0.157E+03 -.677E+01 0.200E+02 -.156E+03 -.262E+00 0.300E+01 -.829E+00 0.395E-02 0.389E-02 0.211E-02
-.684E+02 -.200E+03 0.102E+02 0.688E+02 0.201E+03 -.104E+02 -.395E+00 -.370E+00 0.152E+00 0.142E-03 -.397E-02 -.341E-02
0.134E+03 0.167E+03 -.997E+02 -.139E+03 -.170E+03 0.103E+03 0.502E+01 0.284E+01 -.343E+01 -.712E-03 -.424E-02 0.353E-02
-.225E+03 -.279E+01 0.550E+02 0.231E+03 0.432E+01 -.578E+02 -.555E+01 -.925E+00 0.280E+01 0.915E-02 -.317E-02 0.214E-02
0.186E+03 -.140E+03 -.922E+00 -.190E+03 0.145E+03 -.152E+00 0.415E+01 -.478E+01 0.113E+01 -.501E-02 -.161E-02 0.488E-02
0.220E+02 -.831E+01 0.832E+02 -.242E+02 0.852E+01 -.886E+02 0.216E+01 0.565E-01 0.521E+01 0.556E-03 0.797E-03 0.322E-03
-.745E+01 -.750E+02 0.315E+02 0.736E+01 0.795E+02 -.342E+02 0.847E-01 -.487E+01 0.250E+01 0.165E-03 -.639E-03 -.335E-03
-.332E+02 -.442E+02 -.533E+02 0.351E+02 0.444E+02 0.580E+02 -.215E+01 -.679E+00 -.498E+01 0.406E-03 -.561E-03 -.299E-03
-.496E+01 0.780E+02 -.377E+02 0.679E+01 -.830E+02 0.397E+02 -.189E+01 0.485E+01 -.223E+01 0.203E-03 -.694E-03 0.857E-03
0.380E+02 -.385E+01 -.722E+02 -.395E+02 0.704E+01 0.762E+02 0.165E+01 -.320E+01 -.419E+01 -.153E-03 -.650E-03 0.950E-03
0.714E+02 0.381E+02 0.275E+02 -.759E+02 -.390E+02 -.308E+02 0.451E+01 0.672E+00 0.328E+01 -.534E-03 -.679E-03 0.675E-03
-.686E+02 0.509E+02 0.567E+01 0.715E+02 -.550E+02 -.552E+01 -.332E+01 0.426E+01 -.174E-01 0.902E-03 0.768E-04 0.230E-03
-.363E+02 -.159E+02 0.694E+02 0.357E+02 0.175E+02 -.740E+02 0.163E+00 -.180E+01 0.499E+01 0.210E-02 -.589E-03 0.592E-03
-.640E+02 -.460E+02 -.291E+02 0.663E+02 0.496E+02 0.317E+02 -.245E+01 -.395E+01 -.265E+01 0.112E-02 -.115E-02 -.148E-03
0.860E+02 0.188E+01 0.750E+00 -.905E+02 -.366E+01 -.798E+00 0.513E+01 0.157E+01 0.524E-01 -.353E-03 0.126E-03 0.594E-03
0.226E+02 -.623E+02 -.524E+02 -.222E+02 0.659E+02 0.564E+02 -.412E+00 -.370E+01 -.406E+01 -.103E-02 -.692E-03 0.317E-03
0.260E+02 -.515E+02 0.545E+02 -.250E+02 0.541E+02 -.591E+02 -.996E+00 -.272E+01 0.467E+01 -.147E-02 0.185E-03 0.826E-03
-.615E+02 0.234E+03 0.516E+02 0.888E+02 -.251E+03 -.612E+02 -.273E+02 0.174E+02 0.924E+01 0.342E-02 0.565E-03 -.111E-01
-.148E+03 0.739E+02 -.131E+03 0.143E+03 -.907E+02 0.155E+03 0.472E+01 0.169E+02 -.240E+02 0.412E-03 0.447E-02 0.269E-01
0.144E+03 -.358E+01 -.102E+03 -.147E+03 -.204E+02 0.117E+03 0.340E+01 0.239E+02 -.150E+02 0.480E-02 0.389E-02 0.263E-01
-----------------------------------------------------------------------------------------------
0.139E+02 -.470E+02 0.240E+02 0.000E+00 0.000E+00 0.284E-13 -.139E+02 0.471E+02 -.241E+02 0.177E-01 -.103E-01 0.621E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.27597 9.94600 10.14032 0.323681 0.144642 0.777260
6.55393 11.42022 8.97572 -0.219999 0.029394 -0.037117
7.04897 12.56515 9.49547 -0.022460 0.220573 0.004610
4.88408 7.78243 11.27115 -0.005116 0.486049 0.047858
9.18152 10.04864 9.88831 0.103976 0.599083 0.058343
3.82486 11.54871 10.48949 0.329158 0.243178 0.058609
6.13257 11.41914 7.96834 -0.014601 0.261084 -0.161888
7.03227 13.54126 8.97689 -0.004939 -0.434743 -0.241505
7.47675 12.68200 10.51119 -0.224509 -0.461767 -0.285162
5.24678 6.83515 11.69365 -0.067078 -0.134404 -0.210124
4.56369 8.42285 12.11751 0.173075 -0.015240 -0.251485
4.00545 7.63886 10.62596 -0.002023 -0.203110 -0.033173
9.85774 9.16133 9.89586 -0.476570 0.191833 0.138849
9.12332 10.41510 8.83199 -0.397820 -0.275400 0.416254
9.69111 10.87048 10.44577 -0.164395 -0.339426 -0.055630
2.76241 11.20152 10.47751 0.603133 -0.219913 0.004483
3.91039 12.28963 11.30746 0.039656 -0.104886 -0.053877
4.02582 12.08736 9.54230 0.006330 -0.162844 0.125231
5.97788 8.34880 10.53381 0.008608 0.161935 -0.305253
7.93421 9.73053 10.52170 -0.315680 0.070208 -0.034675
4.73208 10.46019 10.71060 0.327573 -0.056246 0.038392
-----------------------------------------------------------------------------------
total drift: 0.003806 0.029053 -0.002710
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.5094037473 eV
energy without entropy= -114.5263057140 energy(sigma->0) = -114.51503774
d Force = 0.7078862E-01[ 0.623E-01, 0.793E-01] d Energy = 0.7063513E-01 0.153E-03
d Force = 0.3215444E+01[ 0.353E+01, 0.290E+01] d Ewald = 0.3215907E+01-0.463E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.070635 1 .order -0.070789 -0.079293 -0.062284
(g-gl).g = 0.224E+00 g.g = 0.304E+00 gl.gl = 0.339E+00
g(Force) = 0.304E+00 g(Stress)= 0.000E+00 ortho = 0.227E-01
gamma = 0.66249
trial = 0.24879
opt step = 0.99516 (harmonic = 1.15981) maximal distance =0.09158882
next E = -114.659947 (d E = -0.22118)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2025505E+00 (-0.1236176E+02)
number of electron 53.9999967 magnetization 0.0000000
augmentation part 2.4507821 magnetization -0.0000000
free energy = -0.114306847844E+03 energy without entropy= -0.114325792969E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3189015E+00 (-0.3685664E+00)
number of electron 53.9999965 magnetization 0.0000000
augmentation part 2.4765033 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7724
0.7724
free energy = -0.114625749350E+03 energy without entropy= -0.114648643169E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1192804E-01 (-0.8331880E-02)
number of electron 53.9999965 magnetization 0.0000000
augmentation part 2.4650226 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
0.9335 2.0121
free energy = -0.114613821311E+03 energy without entropy= -0.114636339582E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2881512E-02 (-0.6947396E-02)
number of electron 53.9999965 magnetization 0.0000000
augmentation part 2.4502189 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2988
2.1606 0.8678 0.8678
free energy = -0.114616702823E+03 energy without entropy= -0.114638698411E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1180076E-03 (-0.1488067E-02)
number of electron 53.9999965 magnetization 0.0000000
augmentation part 2.4547531 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2876
2.3878 0.9789 0.9789 0.8047
free energy = -0.114616820830E+03 energy without entropy= -0.114639802519E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8740548E-04 (-0.3196894E-03)
number of electron 53.9999965 magnetization 0.0000001
augmentation part 2.4575077 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2577
2.3099 1.0049 1.0049 0.9844 0.9844
free energy = -0.114616908236E+03 energy without entropy= -0.114640439156E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5914763E-04 (-0.2658950E-04)
number of electron 53.9999965 magnetization 0.0000001
augmentation part 2.4576094 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3530
2.5348 1.6526 1.0020 1.0020 1.0892 0.8376
free energy = -0.114616967383E+03 energy without entropy= -0.114640487756E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 8) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1794628E-03 (-0.1460700E-04)
number of electron 53.9999965 magnetization 0.0000001
augmentation part 2.4577279 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3153
2.5243 1.4887 1.4887 0.9254 0.9254 1.0045 0.8498
free energy = -0.114617146846E+03 energy without entropy= -0.114640769685E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 9) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.9163082E-04 (-0.2885048E-05)
number of electron 53.9999965 magnetization 0.0000001
augmentation part 2.4576192 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3275
2.6075 2.0662 0.9885 0.9885 0.8532 0.9377 1.0890 1.0890
free energy = -0.114617238477E+03 energy without entropy= -0.114640964166E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1041816E-03 (-0.2650988E-05)
number of electron 53.9999965 magnetization 0.0000001
augmentation part 2.4579025 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3731
2.7115 2.1662 1.4071 0.9864 0.9864 0.8263 1.1153 1.0793 1.0793
free energy = -0.114617342658E+03 energy without entropy= -0.114641159548E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1203957E-03 (-0.9374763E-06)
number of electron 53.9999965 magnetization 0.0000002
augmentation part 2.4578875 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4657
3.4397 2.5012 1.4813 1.4813 0.9961 0.9961 0.9915 0.9915 0.8892 0.8892
free energy = -0.114617463054E+03 energy without entropy= -0.114641326461E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1053658E-03 (-0.1093361E-05)
number of electron 53.9999965 magnetization 0.0000002
augmentation part 2.4578702 magnetization -0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5123
4.0272 2.5216 1.5892 1.5892 0.9964 0.9964 1.0407 1.0407 0.8255 1.0042
1.0042
free energy = -0.114617568420E+03 energy without entropy= -0.114641475144E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 13) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7102399E-04 (-0.4219649E-06)
number of electron 53.9999965 magnetization 0.0000003
augmentation part 2.4578541 magnetization -0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5700
4.6076 2.6038 2.1165 1.3988 1.3988 1.0038 1.0038 1.0314 1.0314 0.9552
0.8113 0.8780
free energy = -0.114617639444E+03 energy without entropy= -0.114641571234E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5093864E-04 (-0.2670229E-06)
number of electron 53.9999965 magnetization 0.0000004
augmentation part 2.4578485 magnetization -0.0000005
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5789
5.1092 2.6712 2.2513 1.4551 1.4551 1.0087 1.0087 1.0716 1.0716 0.9503
0.9503 0.8146 0.7085
free energy = -0.114617690383E+03 energy without entropy= -0.114641630872E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2266322E-04 (-0.1152850E-06)
number of electron 53.9999965 magnetization 0.0000006
augmentation part 2.4578561 magnetization -0.0000006
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6340
5.8852 2.6838 2.2699 1.6491 1.6491 1.0052 1.0052 1.0902 1.0902 1.0835
1.0835 0.9122 0.8449 0.6236
free energy = -0.114617713046E+03 energy without entropy= -0.114641656824E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 16) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2268763E-04 (-0.9875867E-07)
number of electron 53.9999965 magnetization 0.0000007
augmentation part 2.4578637 magnetization -0.0000008
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7190
6.8785 3.2000 2.5004 1.7624 1.7624 1.0069 1.0069 1.1129 1.1129 1.0136
1.0136 1.0618 0.9153 0.8304 0.6076
free energy = -0.114617735733E+03 energy without entropy= -0.114641680842E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 17) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1284114E-04 (-0.5303903E-07)
number of electron 53.9999965 magnetization 0.0000010
augmentation part 2.4578636 magnetization -0.0000010
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7059
7.0652 3.3659 2.5146 1.7747 1.7747 1.2063 1.2063 1.0043 1.0043 1.0206
1.0206 1.1205 0.9730 0.8306 0.8089 0.6037
free energy = -0.114617748575E+03 energy without entropy= -0.114641693233E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 18) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7082686E-05 (-0.2084558E-07)
number of electron 53.9999965 magnetization 0.0000010
augmentation part 2.4578636 magnetization -0.0000010
free energy = -0.114617755657E+03 energy without entropy= -0.114641699697E+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 -94.4490 2 -58.5978 3 -58.7693 4 -59.3551 5 -59.4539
6 -59.5614 7 -41.9534 8 -41.9348 9 -41.9697 10 -41.4877
11 -41.4699 12 -41.5240 13 -41.5231 14 -41.6026 15 -41.6730
16 -41.7545 17 -41.7350 18 -41.7503 19 -80.2166 20 -79.9472
21 -80.1984
E-fermi : -5.8082 XC(G=0): -0.2644 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1092 1.00000
2 -24.4041 1.00000
3 -24.1094 1.00000
4 -18.7789 1.00000
5 -17.0060 1.00000
6 -16.6049 1.00000
7 -16.2430 1.00000
8 -14.0652 1.00000
9 -12.9054 1.00000
10 -11.8107 1.00000
11 -11.5588 1.00000
12 -10.8815 1.00000
13 -10.7666 1.00000
14 -10.5557 1.00000
15 -10.3462 1.00000
16 -10.2772 1.00000
17 -10.0801 1.00000
18 -9.9073 1.00000
19 -9.7800 1.00000
20 -8.2732 1.00000
21 -7.1896 1.00000
22 -7.1608 1.00000
23 -6.8624 1.00000
24 -6.6407 1.00000
25 -6.5478 1.00000
26 -6.1047 1.02843
27 -5.9553 0.97157
28 -1.3660 -0.00000
29 -0.8996 -0.00000
30 -0.6586 -0.00000
31 -0.4482 0.00000
32 -0.2165 0.00000
33 -0.0971 0.00000
34 0.0774 0.00000
35 0.0949 0.00000
36 0.2239 0.00000
37 0.2872 0.00000
38 0.3082 0.00000
39 0.3853 0.00000
40 0.4410 0.00000
41 0.4515 0.00000
42 0.4628 0.00000
43 0.4862 0.00000
44 0.5156 0.00000
45 0.5475 0.00000
46 0.5560 0.00000
47 0.5871 0.00000
48 0.6464 0.00000
49 0.6591 0.00000
50 0.6880 0.00000
51 0.6977 0.00000
52 0.7425 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1092 1.00000
2 -24.4041 1.00000
3 -24.1094 1.00000
4 -18.7789 1.00000
5 -17.0060 1.00000
6 -16.6049 1.00000
7 -16.2430 1.00000
8 -14.0652 1.00000
9 -12.9054 1.00000
10 -11.8107 1.00000
11 -11.5588 1.00000
12 -10.8815 1.00000
13 -10.7666 1.00000
14 -10.5557 1.00000
15 -10.3462 1.00000
16 -10.2772 1.00000
17 -10.0801 1.00000
18 -9.9073 1.00000
19 -9.7800 1.00000
20 -8.2732 1.00000
21 -7.1896 1.00000
22 -7.1608 1.00000
23 -6.8624 1.00000
24 -6.6407 1.00000
25 -6.5478 1.00000
26 -6.1047 1.02843
27 -5.9553 0.97156
28 -1.3660 -0.00000
29 -0.8996 -0.00000
30 -0.6586 -0.00000
31 -0.4482 0.00000
32 -0.2166 0.00000
33 -0.0971 0.00000
34 0.0773 0.00000
35 0.0949 0.00000
36 0.2239 0.00000
37 0.2872 0.00000
38 0.3082 0.00000
39 0.3852 0.00000
40 0.4410 0.00000
41 0.4515 0.00000
42 0.4628 0.00000
43 0.4862 0.00000
44 0.5156 0.00000
45 0.5475 0.00000
46 0.5560 0.00000
47 0.5871 0.00000
48 0.6463 0.00000
49 0.6591 0.00000
50 0.6879 0.00000
51 0.6977 0.00000
52 0.7425 0.00000
--------------------------------------------------------------------------------------------------------
soft 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 27.466 -0.005 0.012 -0.002 -0.010 0.022 -0.003
27.466 38.336 -0.007 0.016 -0.002 -0.014 0.031 -0.005
-0.005 -0.007 4.348 0.004 0.000 8.113 0.008 0.001
0.012 0.016 0.004 4.351 0.001 0.008 8.119 0.002
-0.002 -0.002 0.000 0.001 4.346 0.001 0.002 8.109
-0.010 -0.014 8.113 0.008 0.001 15.147 0.014 0.001
0.022 0.031 0.008 8.119 0.002 0.014 15.159 0.004
-0.003 -0.005 0.001 0.002 8.109 0.001 0.004 15.140
pseudopotential strength for first ion, spin component: 2
19.680 27.466 -0.005 0.012 -0.002 -0.010 0.022 -0.003
27.466 38.336 -0.007 0.016 -0.002 -0.014 0.031 -0.005
-0.005 -0.007 4.348 0.004 0.000 8.113 0.008 0.001
0.012 0.016 0.004 4.351 0.001 0.008 8.119 0.002
-0.002 -0.002 0.000 0.001 4.346 0.001 0.002 8.109
-0.010 -0.014 8.113 0.008 0.001 15.147 0.014 0.001
0.022 0.031 0.008 8.119 0.002 0.014 15.159 0.004
-0.003 -0.005 0.001 0.002 8.109 0.001 0.004 15.140
total augmentation occupancy for first ion, spin component: 1
9.217 -4.596 -1.205 0.867 -0.171 0.495 -0.351 0.069
-4.596 2.499 0.837 -0.683 0.121 -0.322 0.247 -0.046
-1.205 0.837 5.077 -0.982 -0.178 -1.586 0.294 0.078
0.867 -0.683 -0.982 2.629 -0.375 0.294 -0.667 0.127
-0.171 0.121 -0.178 -0.375 5.417 0.078 0.127 -1.750
0.495 -0.322 -1.586 0.294 0.078 0.520 -0.093 -0.031
-0.351 0.247 0.294 -0.667 0.127 -0.093 0.183 -0.044
0.069 -0.046 0.078 0.127 -1.750 -0.031 -0.044 0.589
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
------------------------ 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 1516.86703 2317.86793 683.71449 34.05790 -578.31422 -416.83503
Hartree 2009.40134 2876.30143 1559.64463 12.95394 -458.12753 -334.79762
E(xc) -214.08076 -214.11223 -214.61297 0.10121 -0.23775 -0.03918
Local -4081.79368 -5762.51988 -2818.60596 -44.69579 1033.21853 745.87175
n-local -88.07509 -92.00315 -99.17624 0.08023 -4.76943 -4.10905
augment 13.40288 15.23435 16.29696 0.18014 0.88108 1.10114
Kinetic 831.11185 852.62750 866.50864 -1.03936 8.27446 10.43940
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.2222880 -5.6599110 -5.2863038 1.6382587 0.9251343 1.6314082
in kB -1.6318561 -0.7556818 -0.7057997 0.2187317 0.1235191 0.2178171
external PRESSURE = -1.0311125 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
-----------------------------------------------------------------------------------------------
-.853E+01 -.190E+02 0.464E+02 0.878E+01 0.197E+02 -.501E+02 0.189E+00 0.400E-01 0.352E+01 -.872E-04 0.113E-03 -.171E-04
0.980E+01 -.152E+02 0.164E+03 -.101E+02 0.113E+02 -.164E+03 -.440E+00 0.274E+01 -.632E+00 -.480E-04 0.364E-05 -.699E-05
-.693E+02 -.202E+03 0.104E+02 0.697E+02 0.203E+03 -.104E+02 -.221E+00 -.138E+00 0.104E+00 -.160E-04 0.224E-04 0.646E-05
0.131E+03 0.167E+03 -.972E+02 -.136E+03 -.170E+03 0.101E+03 0.492E+01 0.248E+01 -.353E+01 -.472E-04 0.545E-04 0.120E-04
-.220E+03 0.281E+00 0.546E+02 0.225E+03 0.753E+00 -.574E+02 -.557E+01 -.132E+01 0.294E+01 0.292E-04 0.337E-04 -.424E-04
0.185E+03 -.138E+03 0.148E+01 -.189E+03 0.143E+03 -.277E+01 0.420E+01 -.477E+01 0.137E+01 0.108E-03 -.670E-04 -.749E-05
0.220E+02 -.815E+01 0.822E+02 -.239E+02 0.831E+01 -.868E+02 0.209E+01 0.935E-02 0.499E+01 -.170E-05 0.254E-06 0.591E-05
-.845E+01 -.755E+02 0.321E+02 0.847E+01 0.803E+02 -.349E+02 0.483E-02 -.492E+01 0.258E+01 0.505E-06 -.815E-05 -.353E-05
-.326E+02 -.444E+02 -.537E+02 0.346E+02 0.446E+02 0.586E+02 -.208E+01 -.577E+00 -.509E+01 -.460E-05 -.390E-05 -.201E-05
-.529E+01 0.768E+02 -.368E+02 0.693E+01 -.811E+02 0.385E+02 -.177E+01 0.462E+01 -.213E+01 0.295E-05 -.186E-04 0.149E-04
0.371E+02 -.246E+01 -.722E+02 -.385E+02 0.561E+01 0.762E+02 0.162E+01 -.310E+01 -.428E+01 -.515E-05 0.171E-04 0.164E-05
0.708E+02 0.387E+02 0.257E+02 -.749E+02 -.395E+02 -.286E+02 0.445E+01 0.827E+00 0.300E+01 -.240E-05 0.129E-04 0.219E-05
-.662E+02 0.527E+02 0.598E+01 0.687E+02 -.567E+02 -.580E+01 -.305E+01 0.433E+01 0.598E-02 0.295E-04 -.661E-05 -.348E-05
-.350E+02 -.131E+02 0.704E+02 0.343E+02 0.146E+02 -.752E+02 0.292E+00 -.157E+01 0.519E+01 0.596E-05 0.455E-05 -.279E-05
-.667E+02 -.446E+02 -.275E+02 0.695E+02 0.486E+02 0.303E+02 -.290E+01 -.399E+01 -.267E+01 0.148E-04 0.233E-05 -.318E-05
0.862E+02 0.351E+01 0.798E+00 -.909E+02 -.555E+01 -.834E+00 0.517E+01 0.170E+01 0.470E-01 0.166E-04 0.562E-05 0.175E-05
0.250E+02 -.631E+02 -.507E+02 -.247E+02 0.668E+02 0.546E+02 -.129E+00 -.383E+01 -.397E+01 0.829E-05 -.191E-04 -.171E-04
0.270E+02 -.497E+02 0.558E+02 -.260E+02 0.521E+02 -.605E+02 -.858E+00 -.261E+01 0.480E+01 0.142E-04 -.135E-04 0.156E-04
-.571E+02 0.235E+03 0.700E+02 0.828E+02 -.253E+03 -.823E+02 -.261E+02 0.182E+02 0.124E+02 -.306E-04 0.168E-03 0.407E-04
-.149E+03 0.627E+02 -.144E+03 0.146E+03 -.774E+02 0.168E+03 0.345E+01 0.150E+02 -.245E+02 0.296E-04 0.703E-04 -.175E-03
0.137E+03 -.767E+01 -.116E+03 -.140E+03 -.153E+02 0.133E+03 0.336E+01 0.228E+02 -.161E+02 -.502E-04 0.129E-03 -.157E-03
-----------------------------------------------------------------------------------------------
0.134E+02 -.458E+02 0.219E+02 0.284E-13 0.133E-12 0.284E-13 -.134E+02 0.458E+02 -.219E+02 -.332E-04 0.501E-03 -.338E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.27659 9.97032 10.18760 0.432018 0.661389 -0.182666
6.55036 11.42647 8.94151 -0.794706 -1.147838 -0.242483
7.03819 12.54453 9.48111 0.235195 0.866717 0.117348
4.90307 7.78706 11.24044 -0.108253 -0.198930 0.107221
9.19394 10.06032 9.90969 -0.314245 -0.285377 0.104153
3.82053 11.56756 10.50821 0.249847 0.221482 0.082672
6.12156 11.43454 7.92029 0.219158 0.170910 0.323302
7.03944 13.51344 8.96197 0.024678 -0.183614 -0.229294
7.44672 12.64087 10.50215 -0.149443 -0.381899 -0.201447
5.27199 6.82367 11.66986 -0.127792 0.353399 -0.446878
4.59254 8.41336 12.10170 0.209243 0.048529 -0.345226
3.99718 7.61162 10.61938 0.351305 -0.031244 0.099480
9.83136 9.13629 9.91426 -0.575516 0.339059 0.183754
9.11227 10.37754 8.84612 -0.410498 -0.076303 0.349964
9.75597 10.84544 10.43734 -0.104171 0.047503 0.133568
2.77223 11.19747 10.49817 0.432583 -0.336331 0.010351
3.85548 12.33252 11.30608 0.188730 -0.071158 -0.039707
3.99783 12.07918 9.54401 0.144590 -0.117368 0.108648
5.97967 8.35863 10.46962 -0.337008 0.034948 0.021339
7.93590 9.78714 10.59040 -0.039401 0.233519 -0.126490
4.74899 10.50737 10.77108 0.473687 -0.147393 0.172391
-----------------------------------------------------------------------------------
total drift: 0.009865 0.016546 0.006591
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.6177556572 eV
energy without entropy= -114.6416996968 energy(sigma->0) = -114.62573700
d Force = 0.1070559E+00[ 0.273E-01, 0.187E+00] d Energy = 0.1083519E+00-0.130E-02
d Force = 0.1334087E+02[ 0.161E+02, 0.106E+02] d Ewald = 0.1335818E+02-0.173E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2027601E-01 (-0.2975314E+01)
number of electron 54.0000010 magnetization 0.0000014
augmentation part 2.4545368 magnetization -0.0000010
free energy = -0.114638024586E+03 energy without entropy= -0.114656240250E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6079170E-01 (-0.7418404E-01)
number of electron 54.0000010 magnetization 0.0000015
augmentation part 2.4601695 magnetization -0.0000010
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8623
0.8623
free energy = -0.114698816285E+03 energy without entropy= -0.114717001778E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 3) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) : 0.8306739E-03 (-0.1514317E-02)
number of electron 54.0000010 magnetization 0.0000017
augmentation part 2.4576293 magnetization -0.0000007
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5033
0.9682 2.0384
free energy = -0.114697985611E+03 energy without entropy= -0.114715883104E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1289534E-02 (-0.8303325E-03)
number of electron 54.0000010 magnetization 0.0000019
augmentation part 2.4547526 magnetization -0.0000007
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4262
2.2526 1.0130 1.0130
free energy = -0.114699275145E+03 energy without entropy= -0.114717146192E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2606543E-03 (-0.1950561E-03)
number of electron 54.0000010 magnetization 0.0000020
augmentation part 2.4559034 magnetization -0.0000005
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3421
2.3968 0.7742 1.0988 1.0988
free energy = -0.114699535799E+03 energy without entropy= -0.114717676424E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 6) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3462021E-04 (-0.1440432E-04)
number of electron 54.0000010 magnetization 0.0000020
augmentation part 2.4564222 magnetization -0.0000005
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3310
2.3381 0.9734 0.9734 1.1850 1.1850
free energy = -0.114699570419E+03 energy without entropy= -0.114717823396E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3677111E-04 (-0.2416977E-05)
number of electron 54.0000010 magnetization 0.0000022
augmentation part 2.4562079 magnetization -0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4152
2.6057 1.7281 1.3082 0.8439 1.0027 1.0027
free energy = -0.114699607190E+03 energy without entropy= -0.114717817833E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5877665E-04 (-0.1647961E-05)
number of electron 54.0000010 magnetization 0.0000023
augmentation part 2.4562175 magnetization -0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3810
2.5531 2.0422 1.1069 1.1069 0.8645 0.9966 0.9966
free energy = -0.114699665967E+03 energy without entropy= -0.114717881549E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2948077E-04 (-0.3065695E-06)
number of electron 54.0000010 magnetization 0.0000024
augmentation part 2.4562709 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4617
2.6048 2.3236 1.4856 1.4856 0.9133 0.9133 0.9835 0.9835
free energy = -0.114699695448E+03 energy without entropy= -0.114717925777E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 10) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.5078553E-04 (-0.4403284E-06)
number of electron 54.0000010 magnetization 0.0000026
augmentation part 2.4563218 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4889
3.1084 2.5094 1.7222 1.3388 0.9848 0.9848 0.9664 0.9664 0.8187
free energy = -0.114699746233E+03 energy without entropy= -0.114717983180E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2799043E-04 (-0.1994856E-06)
number of electron 54.0000010 magnetization 0.0000026
augmentation part 2.4563115 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4741
3.2046 2.5172 1.7599 1.1364 1.1364 1.2210 1.0207 1.0207 0.8622 0.8622
free energy = -0.114699774224E+03 energy without entropy= -0.114717997513E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 12) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1861589E-04 (-0.1491901E-06)
number of electron 54.0000010 magnetization 0.0000027
augmentation part 2.4562669 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4775
3.4581 2.5101 1.6589 1.1258 1.1258 1.3224 1.3224 0.9665 0.9665 0.8618
0.9340
free energy = -0.114699792840E+03 energy without entropy= -0.114718000215E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 13) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1605104E-04 (-0.8790388E-07)
number of electron 54.0000010 magnetization 0.0000028
augmentation part 2.4562681 magnetization 0.0000007
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5872
4.5568 2.5461 1.8197 1.8197 1.3005 1.3005 1.2224 1.0092 1.0092 0.9645
0.8635 0.6340
free energy = -0.114699808891E+03 energy without entropy= -0.114718015911E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1042519E-04 (-0.6239580E-07)
number of electron 54.0000010 magnetization 0.0000028
augmentation part 2.4562744 magnetization 0.0000005
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6108
5.2338 2.6374 2.1588 1.5114 1.5114 1.2077 1.2077 1.0013 1.0013 0.9978
0.9978 0.8552 0.6187
free energy = -0.114699819316E+03 energy without entropy= -0.114718025419E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 15) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6389389E-05 (-0.3203390E-07)
number of electron 54.0000010 magnetization 0.0000028
augmentation part 2.4562744 magnetization 0.0000005
free energy = -0.114699825705E+03 energy without entropy= -0.114718027705E+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 -94.4401 2 -58.6180 3 -58.7857 4 -59.3283 5 -59.4437
6 -59.5856 7 -42.0289 8 -42.1036 9 -42.0802 10 -41.4965
11 -41.5049 12 -41.5112 13 -41.5574 14 -41.6408 15 -41.6872
16 -41.8043 17 -41.8086 18 -41.8185 19 -80.1538 20 -79.9361
21 -80.2254
E-fermi : -5.7908 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 -25.0441 1.00000
2 -24.3717 1.00000
3 -24.0850 1.00000
4 -18.6747 1.00000
5 -17.0153 1.00000
6 -16.6418 1.00000
7 -16.2630 1.00000
8 -14.1330 1.00000
9 -12.9116 1.00000
10 -11.7934 1.00000
11 -11.5757 1.00000
12 -10.9035 1.00000
13 -10.7495 1.00000
14 -10.5433 1.00000
15 -10.3543 1.00000
16 -10.2793 1.00000
17 -10.0497 1.00000
18 -9.8995 1.00000
19 -9.7393 1.00000
20 -8.3921 1.00000
21 -7.2076 1.00000
22 -7.1431 1.00000
23 -6.8465 1.00000
24 -6.6567 1.00000
25 -6.4847 1.00001
26 -6.1615 1.01245
27 -5.9488 0.98755
28 -1.5057 -0.00000
29 -0.9155 -0.00000
30 -0.5182 -0.00000
31 -0.4453 0.00000
32 -0.2136 0.00000
33 -0.0963 0.00000
34 0.0823 0.00000
35 0.0965 0.00000
36 0.2260 0.00000
37 0.2923 0.00000
38 0.3100 0.00000
39 0.3924 0.00000
40 0.4464 0.00000
41 0.4560 0.00000
42 0.4600 0.00000
43 0.4803 0.00000
44 0.5138 0.00000
45 0.5509 0.00000
46 0.5582 0.00000
47 0.5920 0.00000
48 0.6421 0.00000
49 0.6668 0.00000
50 0.6792 0.00000
51 0.7083 0.00000
52 0.7462 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0441 1.00000
2 -24.3717 1.00000
3 -24.0850 1.00000
4 -18.6747 1.00000
5 -17.0153 1.00000
6 -16.6418 1.00000
7 -16.2630 1.00000
8 -14.1330 1.00000
9 -12.9116 1.00000
10 -11.7934 1.00000
11 -11.5757 1.00000
12 -10.9035 1.00000
13 -10.7495 1.00000
14 -10.5433 1.00000
15 -10.3543 1.00000
16 -10.2793 1.00000
17 -10.0497 1.00000
18 -9.8995 1.00000
19 -9.7393 1.00000
20 -8.3921 1.00000
21 -7.2076 1.00000
22 -7.1431 1.00000
23 -6.8465 1.00000
24 -6.6567 1.00000
25 -6.4847 1.00001
26 -6.1615 1.01245
27 -5.9488 0.98754
28 -1.5057 -0.00000
29 -0.9155 -0.00000
30 -0.5182 -0.00000
31 -0.4453 0.00000
32 -0.2136 0.00000
33 -0.0963 0.00000
34 0.0823 0.00000
35 0.0964 0.00000
36 0.2259 0.00000
37 0.2922 0.00000
38 0.3099 0.00000
39 0.3923 0.00000
40 0.4463 0.00000
41 0.4559 0.00000
42 0.4599 0.00000
43 0.4802 0.00000
44 0.5137 0.00000
45 0.5508 0.00000
46 0.5581 0.00000
47 0.5919 0.00000
48 0.6421 0.00000
49 0.6667 0.00000
50 0.6791 0.00000
51 0.7082 0.00000
52 0.7461 0.00000
--------------------------------------------------------------------------------------------------------
soft 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 -0.004 0.014 -0.001 -0.007 0.026 -0.002
27.464 38.333 -0.005 0.019 -0.002 -0.010 0.036 -0.003
-0.004 -0.005 4.347 0.004 0.000 8.112 0.007 0.001
0.014 0.019 0.004 4.351 0.001 0.007 8.118 0.002
-0.001 -0.002 0.000 0.001 4.346 0.001 0.002 8.109
-0.007 -0.010 8.112 0.007 0.001 15.145 0.014 0.001
0.026 0.036 0.007 8.118 0.002 0.014 15.157 0.004
-0.002 -0.003 0.001 0.002 8.109 0.001 0.004 15.139
pseudopotential strength for first ion, spin component: 2
19.679 27.464 -0.004 0.014 -0.001 -0.007 0.026 -0.002
27.464 38.333 -0.005 0.019 -0.002 -0.010 0.036 -0.003
-0.004 -0.005 4.347 0.004 0.000 8.112 0.007 0.001
0.014 0.019 0.004 4.351 0.001 0.007 8.118 0.002
-0.001 -0.002 0.000 0.001 4.346 0.001 0.002 8.109
-0.007 -0.010 8.112 0.007 0.001 15.145 0.014 0.001
0.026 0.036 0.007 8.118 0.002 0.014 15.157 0.004
-0.002 -0.003 0.001 0.002 8.109 0.001 0.004 15.139
total augmentation occupancy for first ion, spin component: 1
9.196 -4.579 -1.069 0.790 -0.153 0.443 -0.322 0.063
-4.579 2.484 0.750 -0.642 0.110 -0.290 0.232 -0.042
-1.069 0.750 4.953 -0.898 -0.203 -1.541 0.263 0.086
0.790 -0.642 -0.898 2.685 -0.352 0.263 -0.687 0.119
-0.153 0.110 -0.203 -0.352 5.474 0.086 0.119 -1.770
0.443 -0.290 -1.541 0.263 0.086 0.504 -0.081 -0.034
-0.322 0.232 0.263 -0.687 0.119 -0.081 0.188 -0.041
0.063 -0.042 0.086 0.119 -1.770 -0.034 -0.041 0.596
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000
------------------------ 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 1505.04932 2303.18793 706.64805 29.02341 -566.93158 -411.53086
Hartree 1999.44801 2869.14384 1573.37987 11.21422 -447.54318 -330.37059
E(xc) -214.10929 -214.11688 -214.58005 0.10014 -0.24462 -0.04306
Local -4059.95177 -5742.05615 -2854.01586 -38.68519 1010.36668 735.86198
n-local -87.83595 -92.57612 -99.25575 -0.08976 -4.55785 -4.07802
augment 13.38743 15.31058 16.30001 0.18472 0.85676 1.09900
Kinetic 830.62657 853.45533 865.81235 -0.67778 8.41181 10.53782
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.4415195 -6.7073263 -4.7672334 1.0697599 0.3580345 1.4762697
in kB -1.6611267 -0.8955272 -0.6364961 0.1428288 0.0478029 0.1971038
external PRESSURE = -1.0643833 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
-----------------------------------------------------------------------------------------------
-.898E+01 -.185E+02 0.411E+02 0.916E+01 0.190E+02 -.454E+02 0.110E+00 -.307E+00 0.395E+01 -.224E-04 0.803E-04 -.336E-04
0.990E+01 -.159E+02 0.166E+03 -.984E+01 0.127E+02 -.165E+03 -.123E+00 0.340E+01 -.293E+00 -.837E-04 -.131E-04 -.809E-04
-.678E+02 -.198E+03 0.132E+02 0.679E+02 0.198E+03 -.136E+02 -.491E+00 -.798E+00 -.120E+00 -.221E-04 0.169E-03 -.256E-04
0.129E+03 0.167E+03 -.963E+02 -.134E+03 -.170E+03 0.999E+02 0.481E+01 0.245E+01 -.361E+01 0.400E-04 0.121E-03 -.180E-04
-.219E+03 0.142E+01 0.545E+02 0.224E+03 -.478E+00 -.573E+02 -.560E+01 -.119E+01 0.309E+01 -.572E-04 0.493E-04 0.482E-04
0.184E+03 -.136E+03 0.191E+01 -.188E+03 0.141E+03 -.326E+01 0.415E+01 -.487E+01 0.146E+01 -.484E-04 0.971E-04 -.365E-06
0.218E+02 -.906E+01 0.824E+02 -.238E+02 0.927E+01 -.874E+02 0.208E+01 -.148E+00 0.513E+01 -.148E-04 0.210E-04 -.680E-06
-.879E+01 -.758E+02 0.332E+02 0.886E+01 0.812E+02 -.364E+02 -.136E-01 -.509E+01 0.279E+01 -.161E-04 0.495E-04 -.176E-04
-.324E+02 -.438E+02 -.542E+02 0.345E+02 0.440E+02 0.595E+02 -.209E+01 -.408E+00 -.529E+01 -.888E-05 0.281E-04 -.722E-05
-.568E+01 0.771E+02 -.365E+02 0.743E+01 -.814E+02 0.382E+02 -.180E+01 0.467E+01 -.212E+01 0.561E-06 0.436E-05 0.227E-04
0.366E+02 -.219E+01 -.724E+02 -.381E+02 0.545E+01 0.765E+02 0.159E+01 -.314E+01 -.435E+01 -.156E-04 0.286E-04 0.177E-04
0.708E+02 0.390E+02 0.252E+02 -.750E+02 -.399E+02 -.281E+02 0.447E+01 0.896E+00 0.295E+01 -.151E-04 0.300E-04 0.722E-05
-.657E+02 0.539E+02 0.606E+01 0.683E+02 -.583E+02 -.586E+01 -.303E+01 0.448E+01 0.106E-01 0.243E-04 0.701E-05 0.140E-04
-.345E+02 -.121E+02 0.709E+02 0.338E+02 0.136E+02 -.760E+02 0.367E+00 -.149E+01 0.529E+01 -.500E-05 0.291E-04 -.530E-05
-.678E+02 -.437E+02 -.266E+02 0.707E+02 0.477E+02 0.293E+02 -.304E+01 -.392E+01 -.260E+01 0.136E-04 0.192E-04 0.563E-05
0.862E+02 0.466E+01 0.865E+00 -.910E+02 -.684E+01 -.891E+00 0.516E+01 0.182E+01 0.531E-01 -.743E-04 0.282E-04 0.432E-05
0.262E+02 -.634E+02 -.500E+02 -.260E+02 0.673E+02 0.540E+02 0.283E-02 -.392E+01 -.398E+01 -.335E-04 0.644E-04 0.266E-04
0.276E+02 -.487E+02 0.565E+02 -.266E+02 0.512E+02 -.614E+02 -.793E+00 -.255E+01 0.492E+01 -.169E-04 0.603E-04 -.443E-04
-.551E+02 0.233E+03 0.785E+02 0.801E+02 -.251E+03 -.924E+02 -.253E+02 0.179E+02 0.140E+02 -.219E-04 0.123E-03 -.150E-03
-.149E+03 0.576E+02 -.150E+03 0.146E+03 -.718E+02 0.175E+03 0.278E+01 0.144E+02 -.251E+02 -.438E-04 0.128E-03 0.809E-04
0.136E+03 -.106E+02 -.124E+03 -.139E+03 -.116E+02 0.141E+03 0.361E+01 0.222E+02 -.166E+02 0.121E-04 -.200E-04 0.296E-04
-----------------------------------------------------------------------------------------------
0.132E+02 -.444E+02 0.204E+02 0.284E-13 0.497E-13 0.000E+00 -.132E+02 0.444E+02 -.204E+02 -.409E-03 0.110E-02 -.127E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.28428 9.99271 10.20595 0.286586 0.239242 -0.396196
6.53511 11.40962 8.92180 -0.064045 0.208376 0.597663
7.03731 12.55001 9.47659 -0.441961 -0.911314 -0.555101
4.90985 7.78575 11.22832 -0.051106 -0.180231 -0.053627
9.19420 10.06073 9.92119 -0.423288 -0.249208 0.207015
3.82284 11.57992 10.51814 0.259504 -0.072178 0.115543
6.12032 11.44448 7.90399 0.099921 0.060287 0.135826
7.04313 13.49765 8.95126 0.050051 0.267341 -0.378926
7.43050 12.61562 10.49459 -0.011025 -0.237086 0.052920
5.28126 6.82452 11.65139 -0.050661 0.283803 -0.397882
4.60924 8.40988 12.08859 0.144206 0.119600 -0.244403
3.99944 7.59870 10.61809 0.327934 0.014723 0.077317
9.80950 9.13073 9.92577 -0.469573 0.161685 0.209003
9.10020 10.35916 8.85855 -0.396986 0.039602 0.242511
9.78367 10.83487 10.43580 -0.160780 0.081836 0.111083
2.78411 11.18986 10.50773 0.367359 -0.356116 0.026776
3.83376 12.35080 11.30477 0.251298 0.008322 0.046511
3.98759 12.07345 9.54665 0.226511 -0.068732 0.038244
5.97470 8.36370 10.44081 -0.301848 0.253744 0.053773
7.93599 9.81688 10.61945 -0.033261 0.260277 -0.077177
4.76480 10.52630 10.80153 0.391162 0.076029 0.189128
-----------------------------------------------------------------------------------
total drift: 0.020983 0.008774 0.002205
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.6998257052 eV
energy without entropy= -114.7180277053 energy(sigma->0) = -114.70589304
d Force = 0.8202043E-01[ 0.379E-01, 0.126E+00] d Energy = 0.8207005E-01-0.496E-04
d Force = 0.3563201E+01[ 0.419E+01, 0.294E+01] d Ewald = 0.3564144E+01-0.942E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.082070 1 .order -0.082020 -0.126184 -0.037856
(g-gl).g = 0.290E+00 g.g = 0.320E+00 gl.gl = 0.304E+00
g(Force) = 0.320E+00 g(Stress)= 0.000E+00 ortho = 0.365E-01
gamma = 0.95455
trial = 0.35546
opt step = 0.50781 (harmonic = 0.50781) maximal distance =0.04349812
next E = -114.707889 (d E = -0.09013)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2828672E-02 (-0.5468926E+00)
number of electron 54.0000028 magnetization 0.0000028
augmentation part 2.4550498 magnetization 0.0000007
free energy = -0.114696990644E+03 energy without entropy= -0.114712229113E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1054737E-01 (-0.1289848E-01)
number of electron 54.0000028 magnetization 0.0000028
augmentation part 2.4560694 magnetization 0.0000009
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9051
0.9051
free energy = -0.114707538018E+03 energy without entropy= -0.114722391906E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 3) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) : 0.1495802E-03 (-0.2577911E-03)
number of electron 54.0000028 magnetization 0.0000027
augmentation part 2.4555481 magnetization 0.0000009
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5616
0.9757 2.1475
free energy = -0.114707388437E+03 energy without entropy= -0.114722128933E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 4) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2807784E-03 (-0.1328997E-03)
number of electron 54.0000028 magnetization 0.0000026
augmentation part 2.4549350 magnetization 0.0000012
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4377
2.2732 1.0200 1.0200
free energy = -0.114707669216E+03 energy without entropy= -0.114722389498E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3437464E-04 (-0.3248545E-04)
number of electron 54.0000028 magnetization 0.0000025
augmentation part 2.4552153 magnetization 0.0000013
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3631
2.4164 1.1413 1.1413 0.7533
free energy = -0.114707703590E+03 energy without entropy= -0.114722395501E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5830829E-05 (-0.2403550E-05)
number of electron 54.0000028 magnetization 0.0000025
augmentation part 2.4552153 magnetization 0.0000013
free energy = -0.114707709421E+03 energy without entropy= -0.114722399608E+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 -58.6442 3 -58.8039 4 -59.3038 5 -59.4464
6 -59.5949 7 -42.0754 8 -42.1878 9 -42.1357 10 -41.4899
11 -41.5120 12 -41.4912 13 -41.5784 14 -41.6685 15 -41.6926
16 -41.8197 17 -41.8350 18 -41.8500 19 -80.1020 20 -79.9467
21 -80.2353
E-fermi : -5.7711 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 -25.0076 1.00000
2 -24.3561 1.00000
3 -24.0722 1.00000
4 -18.6435 1.00000
5 -17.0192 1.00000
6 -16.6548 1.00000
7 -16.2646 1.00000
8 -14.1701 1.00000
9 -12.9141 1.00000
10 -11.7878 1.00000
11 -11.5836 1.00000
12 -10.9128 1.00000
13 -10.7431 1.00000
14 -10.5361 1.00000
15 -10.3598 1.00000
16 -10.2739 1.00000
17 -10.0428 1.00000
18 -9.8879 1.00000
19 -9.7181 1.00000
20 -8.4485 1.00000
21 -7.2146 1.00000
22 -7.1368 1.00000
23 -6.8318 1.00000
24 -6.6606 1.00000
25 -6.4633 1.00001
26 -6.1988 1.00498
27 -5.9351 0.99502
28 -1.5736 -0.00000
29 -0.9283 -0.00000
30 -0.4893 -0.00000
31 -0.4120 0.00000
32 -0.2146 0.00000
33 -0.0990 0.00000
34 0.0808 0.00000
35 0.0958 0.00000
36 0.2268 0.00000
37 0.2870 0.00000
38 0.3075 0.00000
39 0.3948 0.00000
40 0.4417 0.00000
41 0.4552 0.00000
42 0.4621 0.00000
43 0.4761 0.00000
44 0.5073 0.00000
45 0.5444 0.00000
46 0.5554 0.00000
47 0.5968 0.00000
48 0.6334 0.00000
49 0.6571 0.00000
50 0.6857 0.00000
51 0.7067 0.00000
52 0.7527 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0076 1.00000
2 -24.3561 1.00000
3 -24.0722 1.00000
4 -18.6435 1.00000
5 -17.0192 1.00000
6 -16.6548 1.00000
7 -16.2646 1.00000
8 -14.1701 1.00000
9 -12.9141 1.00000
10 -11.7878 1.00000
11 -11.5836 1.00000
12 -10.9128 1.00000
13 -10.7431 1.00000
14 -10.5361 1.00000
15 -10.3598 1.00000
16 -10.2739 1.00000
17 -10.0428 1.00000
18 -9.8879 1.00000
19 -9.7181 1.00000
20 -8.4485 1.00000
21 -7.2146 1.00000
22 -7.1368 1.00000
23 -6.8318 1.00000
24 -6.6606 1.00000
25 -6.4633 1.00001
26 -6.1988 1.00498
27 -5.9351 0.99501
28 -1.5736 -0.00000
29 -0.9283 -0.00000
30 -0.4893 -0.00000
31 -0.4120 0.00000
32 -0.2146 0.00000
33 -0.0990 0.00000
34 0.0808 0.00000
35 0.0958 0.00000
36 0.2268 0.00000
37 0.2869 0.00000
38 0.3075 0.00000
39 0.3948 0.00000
40 0.4416 0.00000
41 0.4552 0.00000
42 0.4621 0.00000
43 0.4760 0.00000
44 0.5073 0.00000
45 0.5444 0.00000
46 0.5554 0.00000
47 0.5968 0.00000
48 0.6334 0.00000
49 0.6571 0.00000
50 0.6857 0.00000
51 0.7067 0.00000
52 0.7526 0.00000
--------------------------------------------------------------------------------------------------------
soft 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 27.463 -0.003 0.014 -0.001 -0.006 0.027 -0.002
27.463 38.333 -0.004 0.020 -0.001 -0.008 0.038 -0.002
-0.003 -0.004 4.347 0.004 0.000 8.112 0.007 0.001
0.014 0.020 0.004 4.351 0.001 0.007 8.118 0.002
-0.001 -0.001 0.000 0.001 4.346 0.001 0.002 8.109
-0.006 -0.008 8.112 0.007 0.001 15.145 0.013 0.001
0.027 0.038 0.007 8.118 0.002 0.013 15.156 0.004
-0.002 -0.002 0.001 0.002 8.109 0.001 0.004 15.139
pseudopotential strength for first ion, spin component: 2
19.678 27.463 -0.003 0.014 -0.001 -0.006 0.027 -0.002
27.463 38.333 -0.004 0.020 -0.001 -0.008 0.038 -0.002
-0.003 -0.004 4.347 0.004 0.000 8.112 0.007 0.001
0.014 0.020 0.004 4.351 0.001 0.007 8.118 0.002
-0.001 -0.001 0.000 0.001 4.346 0.001 0.002 8.109
-0.006 -0.008 8.112 0.007 0.001 15.145 0.013 0.001
0.027 0.038 0.007 8.118 0.002 0.013 15.156 0.004
-0.002 -0.002 0.001 0.002 8.109 0.001 0.004 15.139
total augmentation occupancy for first ion, spin component: 1
9.183 -4.570 -1.003 0.759 -0.142 0.418 -0.310 0.058
-4.570 2.477 0.707 -0.624 0.102 -0.274 0.227 -0.039
-1.003 0.707 4.892 -0.862 -0.215 -1.519 0.250 0.090
0.759 -0.624 -0.862 2.711 -0.342 0.250 -0.696 0.116
-0.142 0.102 -0.215 -0.342 5.499 0.090 0.116 -1.778
0.418 -0.274 -1.519 0.250 0.090 0.495 -0.076 -0.035
-0.310 0.227 0.250 -0.696 0.116 -0.076 0.191 -0.040
0.058 -0.039 0.090 0.116 -1.778 -0.035 -0.040 0.599
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
------------------------ 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 1499.63182 2296.61924 716.72480 26.85065 -561.84471 -409.11871
Hartree 1994.92651 2865.97358 1579.27598 10.55982 -442.76692 -328.37280
E(xc) -214.11474 -214.11162 -214.55974 0.10019 -0.24685 -0.04393
Local -4050.05678 -5732.93093 -2869.31713 -36.24895 999.99208 731.29229
n-local -87.73938 -92.83435 -99.24141 -0.18889 -4.48632 -4.07747
augment 13.38692 15.35024 16.28741 0.19346 0.85993 1.10375
Kinetic 830.50087 853.86316 865.30765 -0.43540 8.62764 10.61101
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.5206295 -7.1265180 -4.5782911 0.8308817 0.1348522 1.3941510
in kB -1.6716891 -0.9514955 -0.6112695 0.1109350 0.0180048 0.1861398
external PRESSURE = -1.0781513 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
-----------------------------------------------------------------------------------------------
-.920E+01 -.182E+02 0.389E+02 0.931E+01 0.187E+02 -.435E+02 0.893E-01 -.434E+00 0.408E+01 0.346E-03 0.564E-02 0.368E-03
0.999E+01 -.161E+02 0.166E+03 -.977E+01 0.131E+02 -.165E+03 0.145E-01 0.365E+01 -.136E+00 -.170E-02 0.449E-02 -.440E-02
-.672E+02 -.197E+03 0.143E+02 0.671E+02 0.196E+03 -.149E+02 -.605E+00 -.108E+01 -.212E+00 0.190E-02 0.977E-02 -.108E-02
0.129E+03 0.167E+03 -.960E+02 -.133E+03 -.169E+03 0.995E+02 0.475E+01 0.243E+01 -.365E+01 0.271E-02 0.114E-02 -.431E-03
-.218E+03 0.189E+01 0.544E+02 0.223E+03 -.976E+00 -.572E+02 -.562E+01 -.114E+01 0.315E+01 0.797E-02 0.209E-03 -.158E-02
0.183E+03 -.136E+03 0.208E+01 -.187E+03 0.140E+03 -.344E+01 0.414E+01 -.491E+01 0.149E+01 -.320E-02 0.873E-02 0.957E-03
0.217E+02 -.947E+01 0.825E+02 -.237E+02 0.970E+01 -.877E+02 0.207E+01 -.220E+00 0.518E+01 0.113E-03 0.180E-02 -.338E-03
-.895E+01 -.759E+02 0.337E+02 0.903E+01 0.816E+02 -.370E+02 -.229E-01 -.517E+01 0.289E+01 -.119E-04 0.135E-03 -.165E-03
-.323E+02 -.436E+02 -.543E+02 0.344E+02 0.437E+02 0.599E+02 -.208E+01 -.331E+00 -.538E+01 -.116E-03 0.105E-02 -.950E-03
-.585E+01 0.771E+02 -.363E+02 0.764E+01 -.816E+02 0.381E+02 -.181E+01 0.469E+01 -.211E+01 0.331E-03 0.289E-03 0.156E-03
0.364E+02 -.208E+01 -.724E+02 -.379E+02 0.539E+01 0.766E+02 0.158E+01 -.316E+01 -.438E+01 0.258E-03 0.627E-03 0.104E-03
0.708E+02 0.392E+02 0.250E+02 -.750E+02 -.400E+02 -.279E+02 0.448E+01 0.925E+00 0.293E+01 0.392E-04 0.359E-03 0.342E-03
-.655E+02 0.545E+02 0.609E+01 0.680E+02 -.589E+02 -.588E+01 -.301E+01 0.454E+01 0.126E-01 0.730E-03 0.103E-02 -.129E-04
-.343E+02 -.116E+02 0.712E+02 0.335E+02 0.131E+02 -.763E+02 0.398E+00 -.146E+01 0.533E+01 0.905E-03 0.512E-03 0.499E-04
-.683E+02 -.433E+02 -.262E+02 0.712E+02 0.473E+02 0.288E+02 -.310E+01 -.389E+01 -.257E+01 0.754E-03 0.178E-03 -.123E-03
0.862E+02 0.515E+01 0.890E+00 -.910E+02 -.739E+01 -.913E+00 0.516E+01 0.187E+01 0.551E-01 -.250E-03 0.186E-02 0.157E-05
0.267E+02 -.635E+02 -.497E+02 -.265E+02 0.675E+02 0.538E+02 0.614E-01 -.396E+01 -.399E+01 -.392E-03 0.881E-03 -.569E-03
0.279E+02 -.483E+02 0.568E+02 -.269E+02 0.508E+02 -.618E+02 -.764E+00 -.252E+01 0.496E+01 -.334E-03 0.167E-02 0.407E-05
-.541E+02 0.233E+03 0.820E+02 0.789E+02 -.250E+03 -.965E+02 -.250E+02 0.178E+02 0.146E+02 -.136E-02 0.831E-02 -.149E-01
-.149E+03 0.555E+02 -.152E+03 0.147E+03 -.694E+02 0.177E+03 0.252E+01 0.141E+02 -.253E+02 0.335E-03 0.232E-01 0.164E-01
0.135E+03 -.119E+02 -.127E+03 -.138E+03 -.999E+01 0.144E+03 0.373E+01 0.220E+02 -.168E+02 0.158E-01 0.199E-01 0.202E-01
-----------------------------------------------------------------------------------------------
0.131E+02 -.439E+02 0.198E+02 0.284E-13 0.693E-13 0.853E-13 -.131E+02 0.438E+02 -.198E+02 0.249E-01 0.918E-01 0.140E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.28758 10.00231 10.21382 0.192712 0.003830 -0.470678
6.52857 11.40240 8.91335 0.232236 0.742658 0.936930
7.03694 12.55236 9.47466 -0.707225 -1.620623 -0.804513
4.91276 7.78519 11.22313 -0.031887 -0.168176 -0.138182
9.19431 10.06091 9.92613 -0.456564 -0.222431 0.268174
3.82383 11.58522 10.52239 0.259780 -0.194790 0.137425
6.11978 11.44873 7.89701 0.050039 0.008931 0.056735
7.04471 13.49088 8.94667 0.059762 0.472165 -0.452316
7.42355 12.60480 10.49135 0.048707 -0.176774 0.161635
5.28523 6.82488 11.64347 -0.016971 0.254470 -0.374446
4.61640 8.40838 12.08297 0.116730 0.150800 -0.198321
4.00042 7.59316 10.61754 0.317368 0.035396 0.072051
9.80013 9.12834 9.93071 -0.427559 0.084569 0.219612
9.09503 10.35128 8.86387 -0.392530 0.085827 0.198123
9.79554 10.83034 10.43514 -0.190850 0.091579 0.096426
2.78920 11.18659 10.51184 0.344144 -0.363454 0.032903
3.82444 12.35864 11.30421 0.278737 0.042154 0.078769
3.98320 12.07099 9.54778 0.262443 -0.048152 0.009734
5.97257 8.36588 10.42846 -0.273615 0.357384 0.079841
7.93603 9.82963 10.63191 -0.021167 0.286966 -0.090178
4.77157 10.53441 10.81458 0.355711 0.177672 0.180276
-----------------------------------------------------------------------------------
total drift: 0.022056 -0.005754 -0.011654
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.7077094213 eV
energy without entropy= -114.7223996076 energy(sigma->0) = -114.71260615
d Force = 0.8001431E-02[-0.222E-03, 0.162E-01] d Energy = 0.7883716E-02 0.118E-03
d Force = 0.1909453E+01[ 0.202E+01, 0.180E+01] d Ewald = 0.1909556E+01-0.103E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3031077E-01 (-0.1801382E+01)
number of electron 54.0000003 magnetization 0.0000023
augmentation part 2.4558657 magnetization 0.0000015
free energy = -0.114738014358E+03 energy without entropy= -0.114750398718E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3473041E-01 (-0.4251405E-01)
number of electron 54.0000003 magnetization 0.0000022
augmentation part 2.4605798 magnetization 0.0000015
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8764
0.8764
free energy = -0.114772744764E+03 energy without entropy= -0.114785071112E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.1519654E-03 (-0.9687790E-03)
number of electron 54.0000003 magnetization 0.0000020
augmentation part 2.4583681 magnetization 0.0000014
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5322
0.9625 2.1018
free energy = -0.114772592799E+03 energy without entropy= -0.114784939788E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1096813E-02 (-0.5615295E-03)
number of electron 54.0000003 magnetization 0.0000019
augmentation part 2.4563041 magnetization 0.0000015
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3653
2.2095 0.9432 0.9432
free energy = -0.114773689612E+03 energy without entropy= -0.114786077548E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.7076337E-04 (-0.1286129E-03)
number of electron 54.0000003 magnetization 0.0000018
augmentation part 2.4570768 magnetization 0.0000015
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3469
2.4143 1.0942 1.0942 0.7850
free energy = -0.114773760376E+03 energy without entropy= -0.114786123286E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4674735E-04 (-0.2221775E-04)
number of electron 54.0000003 magnetization 0.0000017
augmentation part 2.4574936 magnetization 0.0000015
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2777
2.3774 0.9446 0.9446 1.0611 1.0611
free energy = -0.114773807123E+03 energy without entropy= -0.114786157251E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2082223E-04 (-0.2565622E-05)
number of electron 54.0000003 magnetization 0.0000015
augmentation part 2.4573531 magnetization 0.0000013
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3883
2.5747 1.7010 1.2104 0.8247 1.0095 1.0095
free energy = -0.114773827945E+03 energy without entropy= -0.114786181866E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5452435E-04 (-0.1904302E-05)
number of electron 54.0000003 magnetization 0.0000014
augmentation part 2.4573961 magnetization 0.0000013
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3250
2.5805 1.8986 1.0590 1.0590 0.8566 0.9108 0.9108
free energy = -0.114773882470E+03 energy without entropy= -0.114786232243E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 9) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2268690E-04 (-0.3686824E-06)
number of electron 54.0000003 magnetization 0.0000012
augmentation part 2.4574119 magnetization 0.0000012
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3344
2.5860 2.0032 1.0494 1.0494 1.1465 1.1465 0.8469 0.8469
free energy = -0.114773905156E+03 energy without entropy= -0.114786248729E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 10) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.3109323E-04 (-0.4421843E-06)
number of electron 54.0000003 magnetization 0.0000010
augmentation part 2.4574354 magnetization 0.0000011
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3765
2.6533 2.1786 1.3992 1.3992 1.0394 1.0394 0.9122 0.9122 0.8552
free energy = -0.114773936250E+03 energy without entropy= -0.114786274689E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3472009E-04 (-0.2023472E-06)
number of electron 54.0000003 magnetization 0.0000008
augmentation part 2.4574402 magnetization 0.0000008
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5099
3.6221 2.5537 1.5322 1.5322 1.0629 1.0629 1.0233 1.0233 0.8429 0.8429
free energy = -0.114773970970E+03 energy without entropy= -0.114786308428E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 12) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.3447486E-04 (-0.2793555E-06)
number of electron 54.0000003 magnetization 0.0000006
augmentation part 2.4574388 magnetization 0.0000006
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5097
4.0763 2.5506 1.7194 1.0799 1.0799 1.1167 1.1167 1.1984 0.9222 0.9222
0.8250
free energy = -0.114774005445E+03 energy without entropy= -0.114786340818E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1568769E-04 (-0.1130594E-06)
number of electron 54.0000003 magnetization 0.0000005
augmentation part 2.4574240 magnetization 0.0000005
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5710
4.7312 2.5357 1.7581 1.7581 1.0608 1.0608 1.4166 1.0099 1.0099 0.9655
0.8871 0.6588
free energy = -0.114774021132E+03 energy without entropy= -0.114786354772E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 14) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1133975E-04 (-0.6506494E-07)
number of electron 54.0000003 magnetization 0.0000004
augmentation part 2.4574207 magnetization 0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6130
5.3424 2.5816 2.0673 2.0673 1.0671 1.0671 1.0818 1.0818 1.2454 1.0634
0.8684 0.7474 0.6879
free energy = -0.114774032472E+03 energy without entropy= -0.114786365669E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6570086E-05 (-0.4041839E-07)
number of electron 54.0000003 magnetization 0.0000004
augmentation part 2.4574207 magnetization 0.0000004
free energy = -0.114774039042E+03 energy without entropy= -0.114786372483E+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 -94.4379 2 -58.6424 3 -58.8170 4 -59.2600 5 -59.4637
6 -59.6002 7 -42.0682 8 -42.1739 9 -42.1046 10 -41.5184
11 -41.5056 12 -41.4927 13 -41.6488 14 -41.7043 15 -41.6790
16 -41.8285 17 -41.8611 18 -41.8732 19 -80.0250 20 -79.9917
21 -80.2279
E-fermi : -5.7420 XC(G=0): -0.2626 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9593 1.00000
2 -24.3540 1.00000
3 -24.0740 1.00000
4 -18.7041 1.00000
5 -17.0294 1.00000
6 -16.6698 1.00000
7 -16.2783 1.00000
8 -14.1365 1.00000
9 -12.9190 1.00000
10 -11.7898 1.00000
11 -11.5949 1.00000
12 -10.9359 1.00000
13 -10.7353 1.00000
14 -10.5320 1.00000
15 -10.3820 1.00000
16 -10.2738 1.00000
17 -10.0724 1.00000
18 -9.8817 1.00000
19 -9.6928 1.00000
20 -8.4564 1.00000
21 -7.2326 1.00000
22 -7.1321 1.00000
23 -6.8031 1.00000
24 -6.6674 1.00000
25 -6.4928 1.00000
26 -6.2498 1.00097
27 -5.9095 0.99903
28 -1.5606 -0.00000
29 -0.9224 -0.00000
30 -0.4773 -0.00000
31 -0.3500 0.00000
32 -0.2130 0.00000
33 -0.0887 0.00000
34 0.0835 0.00000
35 0.0988 0.00000
36 0.2319 0.00000
37 0.2892 0.00000
38 0.3157 0.00000
39 0.4009 0.00000
40 0.4506 0.00000
41 0.4553 0.00000
42 0.4646 0.00000
43 0.4809 0.00000
44 0.5147 0.00000
45 0.5554 0.00000
46 0.5617 0.00000
47 0.5954 0.00000
48 0.6469 0.00000
49 0.6665 0.00000
50 0.6853 0.00000
51 0.7062 0.00000
52 0.7529 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9593 1.00000
2 -24.3540 1.00000
3 -24.0740 1.00000
4 -18.7041 1.00000
5 -17.0294 1.00000
6 -16.6698 1.00000
7 -16.2783 1.00000
8 -14.1365 1.00000
9 -12.9190 1.00000
10 -11.7898 1.00000
11 -11.5949 1.00000
12 -10.9359 1.00000
13 -10.7353 1.00000
14 -10.5320 1.00000
15 -10.3820 1.00000
16 -10.2738 1.00000
17 -10.0724 1.00000
18 -9.8817 1.00000
19 -9.6928 1.00000
20 -8.4564 1.00000
21 -7.2326 1.00000
22 -7.1321 1.00000
23 -6.8031 1.00000
24 -6.6674 1.00000
25 -6.4928 1.00000
26 -6.2498 1.00097
27 -5.9095 0.99903
28 -1.5606 -0.00000
29 -0.9224 -0.00000
30 -0.4773 -0.00000
31 -0.3500 0.00000
32 -0.2130 0.00000
33 -0.0887 0.00000
34 0.0835 0.00000
35 0.0989 0.00000
36 0.2320 0.00000
37 0.2893 0.00000
38 0.3158 0.00000
39 0.4010 0.00000
40 0.4507 0.00000
41 0.4554 0.00000
42 0.4647 0.00000
43 0.4810 0.00000
44 0.5148 0.00000
45 0.5555 0.00000
46 0.5618 0.00000
47 0.5954 0.00000
48 0.6470 0.00000
49 0.6666 0.00000
50 0.6854 0.00000
51 0.7063 0.00000
52 0.7530 0.00000
--------------------------------------------------------------------------------------------------------
soft 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 27.463 -0.002 0.015 0.000 -0.004 0.028 0.000
27.463 38.332 -0.003 0.021 0.000 -0.006 0.039 0.000
-0.002 -0.003 4.347 0.004 0.000 8.111 0.007 0.001
0.015 0.021 0.004 4.351 0.001 0.007 8.118 0.002
0.000 0.000 0.000 0.001 4.346 0.001 0.002 8.109
-0.004 -0.006 8.111 0.007 0.001 15.144 0.013 0.001
0.028 0.039 0.007 8.118 0.002 0.013 15.156 0.003
0.000 0.000 0.001 0.002 8.109 0.001 0.003 15.140
pseudopotential strength for first ion, spin component: 2
19.678 27.463 -0.002 0.015 0.000 -0.004 0.028 0.000
27.463 38.332 -0.003 0.021 0.000 -0.006 0.039 0.000
-0.002 -0.003 4.347 0.004 0.000 8.111 0.007 0.001
0.015 0.021 0.004 4.351 0.001 0.007 8.118 0.002
0.000 0.000 0.000 0.001 4.346 0.001 0.002 8.109
-0.004 -0.006 8.111 0.007 0.001 15.144 0.013 0.001
0.028 0.039 0.007 8.118 0.002 0.013 15.156 0.003
0.000 0.000 0.001 0.002 8.109 0.001 0.003 15.140
total augmentation occupancy for first ion, spin component: 1
9.191 -4.572 -0.896 0.728 -0.102 0.377 -0.299 0.044
-4.572 2.475 0.641 -0.609 0.077 -0.250 0.222 -0.029
-0.896 0.641 4.814 -0.817 -0.221 -1.490 0.233 0.091
0.728 -0.609 -0.817 2.763 -0.320 0.233 -0.715 0.108
-0.102 0.077 -0.221 -0.320 5.540 0.091 0.108 -1.793
0.377 -0.250 -1.490 0.233 0.091 0.484 -0.070 -0.035
-0.299 0.222 0.233 -0.715 0.108 -0.070 0.197 -0.037
0.044 -0.029 0.091 0.108 -1.793 -0.035 -0.037 0.605
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
------------------------ 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 1493.98276 2291.07331 733.18745 25.57619 -552.82471 -405.52022
Hartree 1990.24856 2863.34800 1591.66935 9.47342 -435.79399 -325.46788
E(xc) -214.20522 -214.17567 -214.61117 0.10799 -0.24553 -0.04388
Local -4039.76611 -5724.96393 -2897.87563 -33.97534 983.92323 724.68092
n-local -87.71106 -93.24148 -99.21268 -0.31877 -4.47154 -4.02329
augment 13.38302 15.38819 16.26991 0.20475 0.85928 1.10187
Kinetic 830.91441 854.71512 865.11310 -0.26789 8.96004 10.56644
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.2094800 -6.9123177 -4.5155239 0.8003568 0.4067789 1.2939560
in kB -1.6301460 -0.9228966 -0.6028892 0.1068595 0.0543110 0.1727622
external PRESSURE = -1.0519772 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
-----------------------------------------------------------------------------------------------
-.920E+01 -.167E+02 0.366E+02 0.916E+01 0.171E+02 -.414E+02 -.117E-01 -.786E+00 0.435E+01 0.365E-05 -.317E-04 0.514E-04
0.119E+02 -.139E+02 0.169E+03 -.119E+02 0.108E+02 -.168E+03 0.104E+00 0.374E+01 -.185E+00 -.470E-04 -.725E-06 -.341E-04
-.679E+02 -.199E+03 0.160E+02 0.679E+02 0.199E+03 -.165E+02 -.555E+00 -.959E+00 -.722E-01 0.118E-04 0.124E-03 0.663E-05
0.127E+03 0.167E+03 -.953E+02 -.132E+03 -.170E+03 0.987E+02 0.468E+01 0.252E+01 -.370E+01 0.521E-04 0.106E-03 0.132E-04
-.219E+03 0.298E+01 0.545E+02 0.224E+03 -.203E+01 -.574E+02 -.565E+01 -.957E+00 0.325E+01 -.499E-04 -.432E-04 0.107E-03
0.183E+03 -.135E+03 0.229E+01 -.187E+03 0.139E+03 -.367E+01 0.414E+01 -.491E+01 0.152E+01 0.195E-04 0.237E-05 0.105E-04
0.214E+02 -.985E+01 0.826E+02 -.234E+02 0.101E+02 -.877E+02 0.200E+01 -.303E+00 0.516E+01 -.122E-04 0.122E-04 -.343E-04
-.950E+01 -.758E+02 0.338E+02 0.964E+01 0.812E+02 -.370E+02 -.823E-01 -.511E+01 0.285E+01 0.109E-05 0.438E-04 -.234E-04
-.321E+02 -.438E+02 -.541E+02 0.342E+02 0.440E+02 0.594E+02 -.203E+01 -.270E+00 -.533E+01 0.339E-05 0.166E-04 0.443E-05
-.625E+01 0.775E+02 -.361E+02 0.819E+01 -.822E+02 0.380E+02 -.185E+01 0.478E+01 -.213E+01 0.144E-04 0.389E-04 -.337E-06
0.361E+02 -.193E+01 -.725E+02 -.376E+02 0.530E+01 0.768E+02 0.154E+01 -.320E+01 -.441E+01 0.201E-04 0.855E-05 -.254E-04
0.710E+02 0.395E+02 0.247E+02 -.754E+02 -.404E+02 -.277E+02 0.454E+01 0.977E+00 0.292E+01 0.379E-04 0.393E-04 0.192E-04
-.652E+02 0.554E+02 0.614E+01 0.679E+02 -.602E+02 -.592E+01 -.302E+01 0.467E+01 0.199E-01 0.548E-04 -.363E-04 0.799E-05
-.341E+02 -.109E+02 0.716E+02 0.333E+02 0.124E+02 -.768E+02 0.447E+00 -.141E+01 0.537E+01 0.269E-04 0.753E-05 -.328E-04
-.691E+02 -.426E+02 -.253E+02 0.720E+02 0.465E+02 0.278E+02 -.318E+01 -.380E+01 -.248E+01 0.512E-04 0.195E-04 0.186E-04
0.861E+02 0.609E+01 0.976E+00 -.910E+02 -.842E+01 -.991E+00 0.514E+01 0.196E+01 0.650E-01 0.571E-05 0.197E-04 0.878E-06
0.276E+02 -.638E+02 -.491E+02 -.275E+02 0.679E+02 0.532E+02 0.159E+00 -.401E+01 -.396E+01 -.635E-05 0.973E-05 -.109E-04
0.285E+02 -.476E+02 0.572E+02 -.274E+02 0.500E+02 -.622E+02 -.707E+00 -.246E+01 0.501E+01 -.848E-05 0.173E-04 0.109E-05
-.523E+02 0.231E+03 0.877E+02 0.765E+02 -.248E+03 -.103E+03 -.243E+02 0.173E+02 0.155E+02 0.449E-04 -.942E-04 0.220E-03
-.149E+03 0.523E+02 -.157E+03 0.146E+03 -.654E+02 0.183E+03 0.232E+01 0.133E+02 -.259E+02 0.375E-04 -.215E-03 0.455E-04
0.133E+03 -.141E+02 -.133E+03 -.137E+03 -.730E+01 0.151E+03 0.378E+01 0.217E+02 -.173E+02 -.175E-03 -.109E-03 -.123E-03
-----------------------------------------------------------------------------------------------
0.126E+02 -.429E+02 0.195E+02 -.568E-13 -.107E-12 -.284E-13 -.126E+02 0.429E+02 -.195E+02 0.855E-04 -.650E-04 0.223E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.29500 10.01874 10.22286 -0.053571 -0.350479 -0.470988
6.51958 11.39702 8.90769 0.197634 0.666638 0.669408
7.02969 12.54124 9.46384 -0.542243 -1.280886 -0.580187
4.91742 7.78267 11.21297 0.036490 0.035234 -0.225567
9.19023 10.05913 9.93705 -0.430940 -0.009667 0.309369
3.82796 11.59245 10.53094 0.265590 -0.322812 0.137323
6.11934 11.45608 7.88561 0.050457 -0.095226 0.148290
7.04797 13.48374 8.93461 0.057383 0.347114 -0.359493
7.41214 12.58468 10.48733 0.017988 -0.118043 0.021070
5.29186 6.82787 11.62645 0.086140 0.100626 -0.289587
4.62971 8.40724 12.07153 0.064531 0.167149 -0.130050
4.00504 7.58404 10.61727 0.206582 0.046367 -0.002578
9.78014 9.12506 9.94118 -0.322030 -0.109118 0.237454
9.08254 10.33864 8.87482 -0.373094 0.138190 0.146696
9.81403 10.82346 10.43491 -0.282908 0.039933 0.043099
2.80111 11.17763 10.51914 0.304453 -0.365685 0.050417
3.81115 12.37240 11.30399 0.311831 0.068726 0.106674
3.97815 12.06635 9.54981 0.311303 -0.032941 0.003907
5.96638 8.37293 10.40812 -0.170368 0.488415 0.077191
7.93590 9.85407 10.65233 -0.054898 0.284179 -0.054390
4.78646 10.54991 10.83854 0.319671 0.302287 0.161942
-----------------------------------------------------------------------------------
total drift: 0.013113 -0.014248 -0.012159
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.7740390421 eV
energy without entropy= -114.7863724833 energy(sigma->0) = -114.77815019
d Force = 0.6635411E-01[ 0.556E-01, 0.771E-01] d Energy = 0.6632962E-01 0.245E-04
d Force =-0.5268194E+01[-0.491E+01,-0.562E+01] d Ewald =-0.5267738E+01-0.457E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.066330 1 .order -0.066354 -0.077123 -0.055585
(g-gl).g = 0.430E+00 g.g = 0.400E+00 gl.gl = 0.320E+00
g(Force) = 0.400E+00 g(Stress)= 0.000E+00 ortho =-0.146E-02
gamma = 1.34289
trial = 0.19367
opt step = 0.69347 (harmonic = 0.69347) maximal distance =0.08751515
next E = -114.845788 (d E = -0.13808)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2146624E+00 (-0.1191846E+02)
number of electron 53.9999990 magnetization 0.0000004
augmentation part 2.4524995 magnetization 0.0000003
free energy = -0.114559370059E+03 energy without entropy= -0.114570967797E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2958955E+00 (-0.3467044E+00)
number of electron 53.9999990 magnetization 0.0000003
augmentation part 2.4784947 magnetization 0.0000005
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7793
0.7793
free energy = -0.114855265551E+03 energy without entropy= -0.114866863115E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1350886E-01 (-0.8493931E-02)
number of electron 53.9999990 magnetization 0.0000003
augmentation part 2.4674415 magnetization 0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4731
0.9355 2.0107
free energy = -0.114841756690E+03 energy without entropy= -0.114853354540E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3310056E-02 (-0.7359701E-02)
number of electron 53.9999990 magnetization 0.0000002
augmentation part 2.4526759 magnetization 0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2839
2.0784 0.8867 0.8867
free energy = -0.114845066746E+03 energy without entropy= -0.114856665872E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.5510979E-03 (-0.1426040E-02)
number of electron 53.9999990 magnetization 0.0000002
augmentation part 2.4572753 magnetization 0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3199
2.3932 1.0414 1.0414 0.8036
free energy = -0.114844515648E+03 energy without entropy= -0.114856114046E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3770241E-03 (-0.3839297E-03)
number of electron 53.9999990 magnetization 0.0000002
augmentation part 2.4604906 magnetization 0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2549
2.3365 0.9643 0.9643 1.0046 1.0046
free energy = -0.114844892672E+03 energy without entropy= -0.114856490900E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.4585289E-04 (-0.3074169E-04)
number of electron 53.9999990 magnetization 0.0000001
augmentation part 2.4598757 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3651
2.5393 1.6492 1.0201 1.0201 0.8107 1.1510
free energy = -0.114844938525E+03 energy without entropy= -0.114856536929E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1925224E-03 (-0.1988969E-04)
number of electron 53.9999990 magnetization 0.0000001
augmentation part 2.4597152 magnetization 0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3150
2.5391 1.7321 0.9407 0.9407 1.2066 1.0082 0.8378
free energy = -0.114845131048E+03 energy without entropy= -0.114856729492E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 9) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.7079422E-04 (-0.4035803E-05)
number of electron 53.9999990 magnetization 0.0000000
augmentation part 2.4598917 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3014
2.5594 1.8806 1.0043 1.0043 1.1492 1.1492 0.8104 0.8538
free energy = -0.114845201842E+03 energy without entropy= -0.114856800152E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8386014E-04 (-0.2236055E-05)
number of electron 53.9999990 magnetization -0.0000000
augmentation part 2.4600441 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2957
2.6084 2.0405 0.9892 0.9892 1.1795 1.1795 0.8159 0.9298 0.9298
free energy = -0.114845285702E+03 energy without entropy= -0.114856883963E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8393957E-04 (-0.3596702E-06)
number of electron 53.9999990 magnetization -0.0000001
augmentation part 2.4600795 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4564
3.3925 2.5598 1.5019 1.5019 1.0020 1.0020 0.9768 0.9768 0.8250 0.8250
free energy = -0.114845369641E+03 energy without entropy= -0.114856967910E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1373084E-03 (-0.1474281E-05)
number of electron 53.9999990 magnetization -0.0000002
augmentation part 2.4601089 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4887
3.8771 2.5278 1.8193 1.0088 1.0088 1.1506 1.1506 1.1355 1.0102 0.8994
0.7881
free energy = -0.114845506950E+03 energy without entropy= -0.114857105206E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5479638E-04 (-0.5364316E-06)
number of electron 53.9999990 magnetization -0.0000002
augmentation part 2.4600175 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4855
4.2831 2.5419 1.7844 1.0032 1.0032 1.2287 1.2287 1.1343 1.1343 0.9064
0.8476 0.7302
free energy = -0.114845561746E+03 energy without entropy= -0.114857159971E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2662565E-04 (-0.1438982E-06)
number of electron 53.9999990 magnetization -0.0000003
augmentation part 2.4600100 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5569
4.8464 2.5657 2.0926 1.4301 1.4301 1.0169 1.0169 1.1116 1.1116 0.9810
0.9810 0.8611 0.7944
free energy = -0.114845588372E+03 energy without entropy= -0.114857186595E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3024087E-04 (-0.1466441E-06)
number of electron 53.9999990 magnetization -0.0000004
augmentation part 2.4600211 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6430
5.9998 2.7589 2.4366 1.5645 1.5645 1.0064 1.0064 1.1443 1.1443 0.9770
0.9770 0.8784 0.8170 0.7272
free energy = -0.114845618613E+03 energy without entropy= -0.114857216846E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 16) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1593154E-04 (-0.8699949E-07)
number of electron 53.9999990 magnetization -0.0000004
augmentation part 2.4600342 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6041
6.3227 2.7977 2.4326 1.5974 1.5974 1.0091 1.0091 1.0786 1.0786 0.9483
0.9483 0.9149 0.8643 0.7309 0.7309
free energy = -0.114845634544E+03 energy without entropy= -0.114857232774E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 17) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5519579E-05 (-0.3226840E-07)
number of electron 53.9999990 magnetization -0.0000004
augmentation part 2.4600342 magnetization 0.0000003
free energy = -0.114845640064E+03 energy without entropy= -0.114857238289E+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 -94.4418 2 -58.6222 3 -58.8397 4 -59.1639 5 -59.5214
6 -59.6189 7 -42.0239 8 -42.1189 9 -42.0154 10 -41.6161
11 -41.5069 12 -41.5214 13 -41.8464 14 -41.7943 15 -41.6390
16 -41.8377 17 -41.9173 18 -41.9183 19 -79.8526 20 -80.1261
21 -80.2121
E-fermi : -5.6684 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 -24.8770 1.00000
2 -24.4133 1.00000
3 -23.9795 1.00000
4 -18.8511 1.00000
5 -17.0600 1.00000
6 -16.7158 1.00000
7 -16.3109 1.00000
8 -14.0288 1.00000
9 -12.9441 1.00000
10 -11.8015 1.00000
11 -11.6216 1.00000
12 -10.9801 1.00000
13 -10.7079 1.00000
14 -10.5226 1.00000
15 -10.4493 1.00000
16 -10.2776 1.00000
17 -10.1233 1.00000
18 -9.8748 1.00000
19 -9.6001 1.00000
20 -8.4558 1.00000
21 -7.3132 1.00000
22 -7.1152 1.00000
23 -6.8248 1.00000
24 -6.6222 1.00000
25 -6.5555 1.00000
26 -6.3903 1.00000
27 -5.8368 1.00000
28 -1.5137 -0.00000
29 -0.9164 -0.00000
30 -0.4791 -0.00000
31 -0.2294 0.00000
32 -0.1967 0.00000
33 -0.0777 0.00000
34 0.0770 0.00000
35 0.0974 0.00000
36 0.2336 0.00000
37 0.2830 0.00000
38 0.3203 0.00000
39 0.4043 0.00000
40 0.4469 0.00000
41 0.4483 0.00000
42 0.4592 0.00000
43 0.4788 0.00000
44 0.5126 0.00000
45 0.5506 0.00000
46 0.5702 0.00000
47 0.5902 0.00000
48 0.6440 0.00000
49 0.6676 0.00000
50 0.6836 0.00000
51 0.7072 0.00000
52 0.7527 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8770 1.00000
2 -24.4133 1.00000
3 -23.9795 1.00000
4 -18.8511 1.00000
5 -17.0600 1.00000
6 -16.7158 1.00000
7 -16.3109 1.00000
8 -14.0288 1.00000
9 -12.9441 1.00000
10 -11.8015 1.00000
11 -11.6216 1.00000
12 -10.9801 1.00000
13 -10.7079 1.00000
14 -10.5226 1.00000
15 -10.4493 1.00000
16 -10.2776 1.00000
17 -10.1233 1.00000
18 -9.8748 1.00000
19 -9.6001 1.00000
20 -8.4558 1.00000
21 -7.3132 1.00000
22 -7.1152 1.00000
23 -6.8248 1.00000
24 -6.6222 1.00000
25 -6.5555 1.00000
26 -6.3903 1.00000
27 -5.8368 1.00000
28 -1.5137 -0.00000
29 -0.9164 -0.00000
30 -0.4791 -0.00000
31 -0.2294 0.00000
32 -0.1966 0.00000
33 -0.0777 0.00000
34 0.0770 0.00000
35 0.0975 0.00000
36 0.2336 0.00000
37 0.2831 0.00000
38 0.3203 0.00000
39 0.4043 0.00000
40 0.4470 0.00000
41 0.4484 0.00000
42 0.4592 0.00000
43 0.4788 0.00000
44 0.5126 0.00000
45 0.5507 0.00000
46 0.5702 0.00000
47 0.5903 0.00000
48 0.6440 0.00000
49 0.6676 0.00000
50 0.6836 0.00000
51 0.7073 0.00000
52 0.7527 0.00000
--------------------------------------------------------------------------------------------------------
soft 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 0.017 0.003 -0.000 0.032 0.005
27.464 38.333 -0.000 0.023 0.004 -0.000 0.044 0.007
-0.000 -0.000 4.347 0.003 0.000 8.111 0.006 0.000
0.017 0.023 0.003 4.351 0.001 0.006 8.118 0.001
0.003 0.004 0.000 0.001 4.346 0.000 0.001 8.110
-0.000 -0.000 8.111 0.006 0.000 15.144 0.012 0.001
0.032 0.044 0.006 8.118 0.001 0.012 15.156 0.003
0.005 0.007 0.000 0.001 8.110 0.001 0.003 15.141
pseudopotential strength for first ion, spin component: 2
19.679 27.464 -0.000 0.017 0.003 -0.000 0.032 0.005
27.464 38.333 -0.000 0.023 0.004 -0.000 0.044 0.007
-0.000 -0.000 4.347 0.003 0.000 8.111 0.006 0.000
0.017 0.023 0.003 4.351 0.001 0.006 8.118 0.001
0.003 0.004 0.000 0.001 4.346 0.000 0.001 8.110
-0.000 -0.000 8.111 0.006 0.000 15.144 0.012 0.001
0.032 0.044 0.006 8.118 0.001 0.012 15.156 0.003
0.005 0.007 0.000 0.001 8.110 0.001 0.003 15.141
total augmentation occupancy for first ion, spin component: 1
9.189 -4.566 -0.628 0.669 0.011 0.273 -0.277 0.001
-4.566 2.469 0.475 -0.583 0.003 -0.187 0.212 -0.002
-0.628 0.475 4.590 -0.710 -0.239 -1.408 0.193 0.095
0.669 -0.583 -0.710 2.912 -0.256 0.192 -0.768 0.084
0.011 0.003 -0.239 -0.256 5.636 0.094 0.085 -1.827
0.273 -0.187 -1.408 0.192 0.094 0.454 -0.055 -0.036
-0.277 0.212 0.193 -0.768 0.085 -0.055 0.215 -0.029
0.001 -0.002 0.095 0.084 -1.827 -0.036 -0.029 0.617
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1476.44330 2274.19283 777.93925 21.86366 -528.18217 -394.59392
Hartree 1975.78538 2854.17989 1625.20935 6.66419 -416.92400 -317.04141
E(xc) -214.37943 -214.27707 -214.68325 0.13032 -0.24096 -0.04405
Local -4007.96922 -5699.18913 -2975.59933 -27.75349 940.41881 705.17881
n-local -87.51987 -94.22281 -99.00100 -0.69309 -4.38992 -3.86195
augment 13.36598 15.44861 16.20636 0.23843 0.84384 1.08729
Kinetic 831.67173 856.51508 864.47927 0.18105 9.53914 10.33851
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.6579756 -6.4084467 -4.5051955 0.6310704 1.0647422 1.0632686
in kB -1.5565120 -0.8556223 -0.6015102 0.0842572 0.1421588 0.1419621
external PRESSURE = -1.0045482 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
-----------------------------------------------------------------------------------------------
-.899E+01 -.121E+02 0.309E+02 0.860E+01 0.127E+02 -.364E+02 -.307E+00 -.173E+01 0.490E+01 -.139E-03 0.233E-04 -.107E-03
0.172E+02 -.821E+01 0.175E+03 -.174E+02 0.463E+01 -.174E+03 0.333E+00 0.400E+01 -.328E+00 -.813E-04 0.819E-05 -.510E-04
-.696E+02 -.204E+03 0.203E+02 0.699E+02 0.205E+03 -.206E+02 -.408E+00 -.646E+00 0.302E+00 -.806E-04 -.252E-05 -.735E-04
0.124E+03 0.167E+03 -.933E+02 -.128E+03 -.170E+03 0.967E+02 0.450E+01 0.272E+01 -.382E+01 0.166E-04 0.702E-04 0.225E-04
-.220E+03 0.582E+01 0.543E+02 0.226E+03 -.477E+01 -.574E+02 -.570E+01 -.472E+00 0.349E+01 0.171E-03 -.419E-04 -.741E-04
0.181E+03 -.132E+03 0.256E+01 -.185E+03 0.137E+03 -.401E+01 0.413E+01 -.491E+01 0.158E+01 -.530E-04 0.566E-04 -.521E-04
0.206E+02 -.108E+02 0.828E+02 -.224E+02 0.110E+02 -.875E+02 0.181E+01 -.505E+00 0.508E+01 0.137E-06 -.155E-05 0.130E-04
-.109E+02 -.753E+02 0.340E+02 0.111E+02 0.803E+02 -.368E+02 -.226E+00 -.496E+01 0.276E+01 -.758E-05 0.465E-05 -.172E-04
-.316E+02 -.445E+02 -.534E+02 0.335E+02 0.446E+02 0.582E+02 -.189E+01 -.122E+00 -.519E+01 -.202E-04 0.736E-05 -.246E-04
-.733E+01 0.785E+02 -.355E+02 0.967E+01 -.839E+02 0.376E+02 -.198E+01 0.500E+01 -.216E+01 0.163E-04 0.253E-04 -.832E-06
0.351E+02 -.157E+01 -.727E+02 -.366E+02 0.509E+01 0.772E+02 0.143E+01 -.331E+01 -.449E+01 0.188E-04 0.978E-06 -.259E-04
0.715E+02 0.403E+02 0.239E+02 -.762E+02 -.413E+02 -.270E+02 0.470E+01 0.112E+01 0.290E+01 0.463E-04 0.376E-04 0.130E-04
-.644E+02 0.579E+02 0.625E+01 0.673E+02 -.635E+02 -.600E+01 -.301E+01 0.500E+01 0.428E-01 0.470E-04 0.476E-06 -.323E-05
-.335E+02 -.886E+01 0.724E+02 0.326E+02 0.104E+02 -.778E+02 0.571E+00 -.126E+01 0.547E+01 0.326E-04 -.146E-04 0.172E-04
-.709E+02 -.406E+02 -.230E+02 0.736E+02 0.440E+02 0.252E+02 -.333E+01 -.355E+01 -.222E+01 0.382E-04 -.252E-04 -.144E-04
0.859E+02 0.849E+01 0.118E+01 -.907E+02 -.110E+02 -.117E+01 0.508E+01 0.220E+01 0.932E-01 0.383E-04 0.304E-04 -.273E-05
0.299E+02 -.643E+02 -.475E+02 -.299E+02 0.685E+02 0.515E+02 0.413E+00 -.413E+01 -.388E+01 -.604E-05 -.202E-04 -.416E-04
0.299E+02 -.456E+02 0.580E+02 -.289E+02 0.479E+02 -.631E+02 -.557E+00 -.230E+01 0.512E+01 -.621E-05 -.454E-05 0.292E-04
-.476E+02 0.226E+03 0.101E+03 0.700E+02 -.241E+03 -.119E+03 -.224E+02 0.161E+02 0.178E+02 -.123E-03 -.126E-03 0.776E-04
-.148E+03 0.440E+02 -.170E+03 0.146E+03 -.547E+02 0.197E+03 0.166E+01 0.110E+02 -.273E+02 0.289E-03 -.580E-04 -.234E-03
0.129E+03 -.197E+02 -.149E+03 -.133E+03 -.513E+00 0.168E+03 0.393E+01 0.208E+02 -.188E+02 -.233E-03 -.396E-04 -.196E-03
-----------------------------------------------------------------------------------------------
0.112E+02 -.400E+02 0.187E+02 0.114E-12 -.373E-13 -.114E-12 -.112E+02 0.400E+02 -.187E+02 -.357E-04 -.687E-04 -.747E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.31417 10.06112 10.24617 -0.692486 -1.193786 -0.562867
6.49638 11.38312 8.89306 0.062399 0.410662 -0.045099
7.01100 12.51252 9.43592 -0.093325 -0.356896 0.006888
4.92945 7.77614 11.18675 0.216720 0.593184 -0.432144
9.17971 10.05455 9.96524 -0.337320 0.577021 0.407263
3.83859 11.61111 10.55300 0.260384 -0.649693 0.127025
6.11820 11.47505 7.85620 0.051569 -0.365682 0.400164
7.05637 13.46530 8.90348 0.040763 0.026079 -0.121498
7.38270 12.53274 10.47695 -0.046864 0.052481 -0.333546
5.30895 6.83560 11.58254 0.370556 -0.327875 -0.066725
4.66406 8.40430 12.04200 -0.062816 0.205460 0.043857
4.01697 7.56050 10.61658 -0.077594 0.072396 -0.193511
9.72855 9.11658 9.96822 -0.061918 -0.631467 0.301008
9.05029 10.30600 8.90306 -0.329696 0.266759 0.030562
9.86173 10.80572 10.43432 -0.571714 -0.136272 -0.101634
2.83184 11.15449 10.53801 0.240360 -0.358811 0.107664
3.77685 12.40793 11.30342 0.395085 0.095671 0.149313
3.96514 12.05437 9.55503 0.438668 -0.006201 0.018298
5.95040 8.39112 10.35564 0.050844 0.805216 0.097506
7.93557 9.91714 10.70502 -0.079738 0.308718 0.048640
4.82489 10.58993 10.90038 0.226123 0.613035 0.118837
-----------------------------------------------------------------------------------
total drift: -0.006757 -0.003196 -0.020472
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.8456400639 eV
energy without entropy= -114.8572382888 energy(sigma->0) = -114.84950614
d Force = 0.7140475E-01[-0.640E-03, 0.143E+00] d Energy = 0.7160102E-01-0.196E-03
d Force =-0.1034281E+02[-0.801E+01,-0.127E+02] d Ewald =-0.1033189E+02-0.109E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4375134E-01 (-0.2359541E+01)
number of electron 53.9999968 magnetization -0.0000006
augmentation part 2.4618072 magnetization 0.0000004
free energy = -0.114889385889E+03 energy without entropy= -0.114900985011E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4659292E-01 (-0.5658517E-01)
number of electron 53.9999968 magnetization -0.0000006
augmentation part 2.4732023 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8424
0.8424
free energy = -0.114935978808E+03 energy without entropy= -0.114947582344E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 3) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) : 0.2099794E-02 (-0.1315107E-02)
number of electron 53.9999968 magnetization -0.0000007
augmentation part 2.4690522 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5109
0.9420 2.0799
free energy = -0.114933879014E+03 energy without entropy= -0.114945482731E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1048242E-02 (-0.1077733E-02)
number of electron 53.9999968 magnetization -0.0000007
augmentation part 2.4647677 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3593
2.1137 0.9821 0.9821
free energy = -0.114934927256E+03 energy without entropy= -0.114946532695E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4355534E-04 (-0.2644477E-03)
number of electron 53.9999968 magnetization -0.0000007
augmentation part 2.4664470 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3277
2.3873 1.0628 1.0628 0.7979
free energy = -0.114934970812E+03 energy without entropy= -0.114946579284E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 6) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1962475E-04 (-0.3366771E-04)
number of electron 53.9999968 magnetization -0.0000007
augmentation part 2.4672294 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2748
2.3323 0.9366 0.9366 1.0841 1.0841
free energy = -0.114934990437E+03 energy without entropy= -0.114946599614E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6152509E-05 (-0.2912077E-05)
number of electron 53.9999968 magnetization -0.0000007
augmentation part 2.4672294 magnetization -0.0000001
free energy = -0.114934996589E+03 energy without entropy= -0.114946605578E+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 -94.4393 2 -58.5769 3 -58.8032 4 -59.2389 5 -59.5136
6 -59.6182 7 -42.0246 8 -42.0119 9 -41.9768 10 -41.5884
11 -41.5446 12 -41.5754 13 -41.7243 14 -41.7517 15 -41.6840
16 -41.8300 17 -41.8269 18 -41.8521 19 -79.9633 20 -80.1192
21 -80.2065
E-fermi : -5.7142 XC(G=0): -0.2730 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9474 1.00000
2 -24.4470 1.00000
3 -24.0997 1.00000
4 -18.9139 1.00000
5 -17.0471 1.00000
6 -16.6776 1.00000
7 -16.3618 1.00000
8 -13.9590 1.00000
9 -12.9730 1.00000
10 -11.8134 1.00000
11 -11.6549 1.00000
12 -11.0687 1.00000
13 -10.6975 1.00000
14 -10.5284 1.00000
15 -10.4684 1.00000
16 -10.3045 1.00000
17 -10.1289 1.00000
18 -9.9075 1.00000
19 -9.5924 1.00000
20 -8.3911 1.00000
21 -7.3134 1.00000
22 -7.1319 1.00000
23 -6.8887 1.00000
24 -6.6165 1.00000
25 -6.5818 1.00000
26 -6.3819 1.00001
27 -5.8826 0.99999
28 -1.4300 -0.00000
29 -0.8254 -0.00000
30 -0.4559 -0.00000
31 -0.2073 0.00000
32 -0.1905 0.00000
33 -0.0760 0.00000
34 0.0786 0.00000
35 0.0978 0.00000
36 0.2202 0.00000
37 0.2668 0.00000
38 0.3082 0.00000
39 0.4038 0.00000
40 0.4353 0.00000
41 0.4454 0.00000
42 0.4588 0.00000
43 0.4806 0.00000
44 0.5082 0.00000
45 0.5340 0.00000
46 0.5720 0.00000
47 0.5821 0.00000
48 0.6270 0.00000
49 0.6622 0.00000
50 0.6754 0.00000
51 0.6970 0.00000
52 0.7416 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9474 1.00000
2 -24.4471 1.00000
3 -24.0997 1.00000
4 -18.9139 1.00000
5 -17.0471 1.00000
6 -16.6776 1.00000
7 -16.3618 1.00000
8 -13.9590 1.00000
9 -12.9730 1.00000
10 -11.8134 1.00000
11 -11.6549 1.00000
12 -11.0687 1.00000
13 -10.6975 1.00000
14 -10.5284 1.00000
15 -10.4684 1.00000
16 -10.3045 1.00000
17 -10.1289 1.00000
18 -9.9075 1.00000
19 -9.5924 1.00000
20 -8.3911 1.00000
21 -7.3134 1.00000
22 -7.1319 1.00000
23 -6.8887 1.00000
24 -6.6165 1.00000
25 -6.5818 1.00000
26 -6.3819 1.00001
27 -5.8826 0.99999
28 -1.4300 -0.00000
29 -0.8254 -0.00000
30 -0.4559 -0.00000
31 -0.2073 0.00000
32 -0.1905 0.00000
33 -0.0760 0.00000
34 0.0787 0.00000
35 0.0978 0.00000
36 0.2202 0.00000
37 0.2669 0.00000
38 0.3083 0.00000
39 0.4039 0.00000
40 0.4353 0.00000
41 0.4455 0.00000
42 0.4589 0.00000
43 0.4807 0.00000
44 0.5083 0.00000
45 0.5341 0.00000
46 0.5720 0.00000
47 0.5822 0.00000
48 0.6271 0.00000
49 0.6622 0.00000
50 0.6754 0.00000
51 0.6970 0.00000
52 0.7417 0.00000
--------------------------------------------------------------------------------------------------------
soft 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 0.017 0.003 -0.002 0.031 0.005
27.465 38.335 -0.001 0.023 0.004 -0.003 0.044 0.007
-0.001 -0.001 4.348 0.003 0.000 8.113 0.006 0.001
0.017 0.023 0.003 4.351 0.001 0.006 8.118 0.001
0.003 0.004 0.000 0.001 4.347 0.001 0.001 8.110
-0.002 -0.003 8.113 0.006 0.001 15.147 0.012 0.001
0.031 0.044 0.006 8.118 0.001 0.012 15.157 0.002
0.005 0.007 0.001 0.001 8.110 0.001 0.002 15.143
pseudopotential strength for first ion, spin component: 2
19.680 27.465 -0.001 0.017 0.003 -0.002 0.031 0.005
27.465 38.335 -0.001 0.023 0.004 -0.003 0.044 0.007
-0.001 -0.001 4.348 0.003 0.000 8.113 0.006 0.001
0.017 0.023 0.003 4.351 0.001 0.006 8.118 0.001
0.003 0.004 0.000 0.001 4.347 0.001 0.001 8.110
-0.002 -0.003 8.113 0.006 0.001 15.147 0.012 0.001
0.031 0.044 0.006 8.118 0.001 0.012 15.157 0.002
0.005 0.007 0.001 0.001 8.110 0.001 0.002 15.143
total augmentation occupancy for first ion, spin component: 1
9.314 -4.642 -0.760 0.717 -0.065 0.322 -0.295 0.031
-4.642 2.513 0.550 -0.612 0.047 -0.215 0.222 -0.019
-0.760 0.550 4.774 -0.654 -0.174 -1.479 0.172 0.071
0.717 -0.612 -0.654 2.947 -0.251 0.171 -0.782 0.083
-0.065 0.047 -0.174 -0.251 5.573 0.070 0.084 -1.803
0.322 -0.215 -1.479 0.171 0.070 0.481 -0.047 -0.027
-0.295 0.222 0.172 -0.782 0.084 -0.047 0.220 -0.029
0.031 -0.019 0.071 0.083 -1.803 -0.027 -0.029 0.608
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000
------------------------ 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 1472.53978 2274.01389 795.65627 25.34425 -517.32101 -388.91621
Hartree 1974.16642 2852.35077 1641.15970 6.26026 -409.73434 -312.86662
E(xc) -214.47105 -214.37502 -214.75342 0.13177 -0.23722 -0.04174
Local -4002.39576 -5697.19132 -3009.34230 -29.98112 922.81805 695.55935
n-local -87.76168 -94.11325 -99.07696 -0.62024 -4.38276 -3.78598
augment 13.40262 15.50810 16.20683 0.22372 0.83997 1.06438
Kinetic 832.16456 856.96473 864.62540 -0.09396 9.63767 10.10137
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4109654 -5.8979613 -4.5803231 1.2646832 1.6203716 1.1145478
in kB -1.5235325 -0.7874650 -0.6115408 0.1688539 0.2163436 0.1488086
external PRESSURE = -0.9741794 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
-----------------------------------------------------------------------------------------------
-.993E+01 -.114E+02 0.329E+02 0.931E+01 0.118E+02 -.383E+02 0.678E-01 -.111E+01 0.481E+01 -.473E-02 -.277E-01 0.156E-02
0.193E+02 -.547E+01 0.177E+03 -.198E+02 0.148E+01 -.176E+03 0.336E+00 0.370E+01 -.361E+00 -.509E-03 -.725E-02 0.234E-02
-.707E+02 -.207E+03 0.216E+02 0.713E+02 0.208E+03 -.218E+02 -.304E+00 -.303E+00 0.327E+00 -.374E-02 -.175E-01 -.799E-02
0.123E+03 0.169E+03 -.926E+02 -.128E+03 -.171E+03 0.962E+02 0.458E+01 0.269E+01 -.387E+01 0.282E-02 -.947E-02 -.801E-02
-.222E+03 0.721E+01 0.546E+02 0.228E+03 -.645E+01 -.579E+02 -.569E+01 -.668E+00 0.340E+01 -.115E-01 -.111E-01 0.692E-02
0.184E+03 -.133E+03 0.321E+01 -.188E+03 0.137E+03 -.474E+01 0.427E+01 -.471E+01 0.163E+01 0.638E-03 -.194E-01 0.239E-03
0.205E+02 -.108E+02 0.833E+02 -.223E+02 0.109E+02 -.881E+02 0.179E+01 -.524E+00 0.513E+01 0.134E-03 -.211E-02 0.116E-02
-.114E+02 -.750E+02 0.339E+02 0.117E+02 0.796E+02 -.365E+02 -.279E+00 -.482E+01 0.267E+01 0.513E-04 -.116E-02 -.131E-02
-.316E+02 -.450E+02 -.532E+02 0.335E+02 0.452E+02 0.580E+02 -.187E+01 -.102E+00 -.520E+01 0.119E-03 -.245E-02 -.161E-02
-.752E+01 0.783E+02 -.349E+02 0.979E+01 -.833E+02 0.369E+02 -.193E+01 0.491E+01 -.209E+01 0.349E-03 -.534E-03 -.177E-02
0.349E+02 -.958E+00 -.728E+02 -.364E+02 0.442E+01 0.773E+02 0.141E+01 -.328E+01 -.451E+01 0.504E-03 -.341E-02 -.210E-02
0.714E+02 0.409E+02 0.233E+02 -.763E+02 -.419E+02 -.264E+02 0.473E+01 0.121E+01 0.282E+01 0.159E-02 -.163E-02 -.560E-03
-.633E+02 0.583E+02 0.625E+01 0.660E+02 -.636E+02 -.601E+01 -.283E+01 0.490E+01 0.548E-01 -.234E-02 -.309E-02 0.936E-03
-.334E+02 -.782E+01 0.726E+02 0.325E+02 0.927E+01 -.779E+02 0.610E+00 -.116E+01 0.544E+01 -.154E-02 -.236E-02 0.109E-03
-.721E+02 -.400E+02 -.222E+02 0.751E+02 0.436E+02 0.244E+02 -.350E+01 -.355E+01 -.218E+01 -.757E-03 -.173E-02 0.683E-03
0.860E+02 0.930E+01 0.126E+01 -.909E+02 -.119E+02 -.124E+01 0.507E+01 0.227E+01 0.105E+00 -.221E-03 -.422E-02 -.319E-03
0.307E+02 -.645E+02 -.465E+02 -.307E+02 0.685E+02 0.502E+02 0.475E+00 -.410E+01 -.372E+01 -.799E-03 -.218E-02 0.271E-03
0.305E+02 -.452E+02 0.580E+02 -.296E+02 0.474E+02 -.629E+02 -.507E+00 -.225E+01 0.505E+01 -.494E-03 -.289E-02 -.904E-03
-.455E+02 0.227E+03 0.105E+03 0.673E+02 -.242E+03 -.124E+03 -.217E+02 0.161E+02 0.183E+02 -.412E-02 -.434E-02 -.124E-01
-.147E+03 0.403E+02 -.175E+03 0.145E+03 -.496E+02 0.203E+03 0.185E+01 0.961E+01 -.280E+02 -.115E-01 -.125E-01 0.123E-01
0.125E+03 -.222E+02 -.156E+03 -.128E+03 0.292E+01 0.176E+03 0.299E+01 0.198E+02 -.199E+02 0.161E-01 -.220E-01 0.142E-01
-----------------------------------------------------------------------------------------------
0.105E+02 -.384E+02 0.201E+02 -.142E-13 -.107E-12 -.568E-13 -.105E+02 0.386E+02 -.201E+02 -.200E-01 -.159E+00 0.364E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.31145 10.05989 10.24682 -0.559255 -0.727844 -0.565713
6.48869 11.38380 8.88702 -0.169836 -0.294666 -0.259723
7.00276 12.49684 9.42569 0.227253 0.568976 0.193836
4.93697 7.78213 11.17093 0.248224 0.343071 -0.226742
9.17104 10.06103 9.98144 -0.209957 0.081523 0.123121
3.84621 11.60881 10.56295 0.223499 -0.298299 0.097603
6.11851 11.47689 7.85099 -0.000588 -0.397692 0.297734
7.06005 13.45886 8.89025 0.020468 -0.235891 0.037325
7.37115 12.51428 10.46839 -0.039964 0.085979 -0.343513
5.32052 6.83381 11.56535 0.341186 -0.098215 -0.153480
4.67588 8.40612 12.03170 -0.070483 0.180439 0.015943
4.02028 7.55281 10.61359 -0.075362 0.128750 -0.244129
9.70859 9.10450 9.98248 -0.193877 -0.340633 0.302097
9.03370 10.29770 8.91393 -0.279828 0.287436 0.105765
9.87127 10.79722 10.43267 -0.507843 0.005946 -0.009646
2.84661 11.14085 10.54651 0.184526 -0.369350 0.126173
3.76976 12.42243 11.30532 0.395774 -0.080822 0.007576
3.96654 12.04985 9.55722 0.437504 -0.075861 0.148000
5.94521 8.40925 10.33762 -0.003438 0.485175 0.079847
7.93431 9.94484 10.72520 -0.300871 0.296453 0.118192
4.84231 10.61341 10.92493 0.332867 0.455524 0.149733
-----------------------------------------------------------------------------------
total drift: -0.001803 0.004941 0.006052
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.9349965891 eV
energy without entropy= -114.9466055780 energy(sigma->0) = -114.93886625
d Force = 0.8975558E-01[ 0.689E-01, 0.111E+00] d Energy = 0.8935653E-01 0.399E-03
d Force =-0.1363422E+02[-0.133E+02,-0.140E+02] d Ewald =-0.1363448E+02 0.260E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.089357 1 .order -0.089756 -0.110622 -0.068889
(g-gl).g = 0.252E+00 g.g = 0.378E+00 gl.gl = 0.400E+00
g(Force) = 0.378E+00 g(Stress)= 0.000E+00 ortho =-0.128E-02
gamma = 0.62954
trial = 0.29363
opt step = 0.87881 (harmonic = 0.77833) maximal distance =0.08290745
next E = -115.000484 (d E = -0.15484)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1552667E+00 (-0.9325089E+01)
number of electron 53.9999973 magnetization -0.0000007
augmentation part 2.4656721 magnetization -0.0000003
free energy = -0.114779723741E+03 energy without entropy= -0.114791337548E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2179196E+00 (-0.2596631E+00)
number of electron 53.9999972 magnetization -0.0000007
augmentation part 2.4975615 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7752
0.7752
free energy = -0.114997643380E+03 energy without entropy= -0.115009324072E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1482536E-01 (-0.6491353E-02)
number of electron 53.9999972 magnetization -0.0000007
augmentation part 2.4865875 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4947
0.9187 2.0708
free energy = -0.114982818019E+03 energy without entropy= -0.114994490234E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.8783746E-03 (-0.7349450E-02)
number of electron 53.9999973 magnetization -0.0000007
augmentation part 2.4708855 magnetization -0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2866
2.0170 0.9215 0.9215
free energy = -0.114983696394E+03 energy without entropy= -0.114995384049E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.8073836E-03 (-0.1607948E-02)
number of electron 53.9999973 magnetization -0.0000006
augmentation part 2.4760846 magnetization -0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3097
2.3622 1.0376 1.0376 0.8016
free energy = -0.114982889010E+03 energy without entropy= -0.114994624040E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1517919E-03 (-0.2876457E-03)
number of electron 53.9999973 magnetization -0.0000006
augmentation part 2.4791358 magnetization -0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2474
2.3069 0.9391 0.9391 1.0259 1.0259
free energy = -0.114983040802E+03 energy without entropy= -0.114994800027E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3290544E-04 (-0.1696785E-04)
number of electron 53.9999973 magnetization -0.0000005
augmentation part 2.4787634 magnetization -0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3727
2.5103 1.6937 1.0612 1.0612 1.1094 0.8005
free energy = -0.114983073708E+03 energy without entropy= -0.114994831412E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 8) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1391766E-03 (-0.1250410E-04)
number of electron 53.9999973 magnetization -0.0000005
augmentation part 2.4785814 magnetization -0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3032
2.5450 1.6969 1.2515 0.9761 0.9761 0.8383 0.8383
free energy = -0.114983212884E+03 energy without entropy= -0.114994979627E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 9) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.9442821E-04 (-0.3742039E-05)
number of electron 53.9999973 magnetization -0.0000004
augmentation part 2.4787358 magnetization -0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3058
2.5555 1.8658 1.0387 1.0387 1.1736 1.1736 0.8001 0.8001
free energy = -0.114983307312E+03 energy without entropy= -0.114995082163E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1935618E-03 (-0.4661380E-05)
number of electron 53.9999973 magnetization -0.0000004
augmentation part 2.4791028 magnetization -0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4343
2.9281 2.4323 1.4437 1.4437 1.0365 1.0365 0.9812 0.8428 0.7639
free energy = -0.114983500874E+03 energy without entropy= -0.114995287233E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 11) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2005458E-03 (-0.2676533E-05)
number of electron 53.9999973 magnetization -0.0000003
augmentation part 2.4791567 magnetization -0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5019
3.8428 2.5283 1.5075 1.5075 1.0524 1.0524 0.9989 0.9989 0.7653 0.7653
free energy = -0.114983701420E+03 energy without entropy= -0.114995495946E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 12) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1153816E-03 (-0.1878456E-05)
number of electron 53.9999973 magnetization -0.0000003
augmentation part 2.4790617 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5149
4.3865 2.5389 1.4323 1.4323 1.0974 1.0974 1.0832 1.0832 0.8153 0.8489
0.8489
free energy = -0.114983816802E+03 energy without entropy= -0.114995613540E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7574561E-04 (-0.3640474E-06)
number of electron 53.9999973 magnetization -0.0000002
augmentation part 2.4790030 magnetization -0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5724
4.8783 2.5749 1.8671 1.3732 1.3732 1.0539 1.0539 1.0910 1.0910 0.9035
0.8046 0.8046
free energy = -0.114983892547E+03 energy without entropy= -0.114995689236E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6897505E-04 (-0.3694144E-06)
number of electron 53.9999973 magnetization -0.0000002
augmentation part 2.4789525 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6013
5.6341 2.5903 1.9414 1.3689 1.3689 1.0512 1.0512 1.1200 1.1200 0.9433
0.9433 0.8096 0.8744
free energy = -0.114983961522E+03 energy without entropy= -0.114995757916E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3833842E-04 (-0.1252436E-06)
number of electron 53.9999973 magnetization -0.0000001
augmentation part 2.4789661 magnetization -0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6848
6.5436 2.6097 2.2631 1.6780 1.6780 1.0411 1.0411 1.1439 1.1439 1.0397
1.0397 0.8154 0.8154 0.7343
free energy = -0.114983999861E+03 energy without entropy= -0.114995797285E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 16) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.3693063E-04 (-0.1629674E-06)
number of electron 53.9999973 magnetization -0.0000001
augmentation part 2.4789854 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6740
6.8045 2.9205 2.5049 1.6318 1.6318 1.2388 1.2388 1.0319 1.0319 1.0120
1.0120 0.8190 0.8190 0.7066 0.7066
free energy = -0.114984036791E+03 energy without entropy= -0.114995834677E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 17) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1364793E-04 (-0.6078642E-07)
number of electron 53.9999973 magnetization -0.0000001
augmentation part 2.4789829 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7704
7.5636 3.7150 2.5154 1.8943 1.5257 1.5257 1.0337 1.0337 1.0810 1.0810
1.1960 1.0434 0.8749 0.8172 0.8172 0.6086
free energy = -0.114984050439E+03 energy without entropy= -0.114995847933E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 18) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1557043E-04 (-0.6136419E-07)
number of electron 53.9999973 magnetization -0.0000001
augmentation part 2.4789720 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7467
7.8122 4.0167 2.5417 1.8484 1.3946 1.3946 1.0247 1.0247 1.1824 1.1824
1.2218 0.9857 0.9857 0.8030 0.8351 0.8351 0.6049
free energy = -0.114984066010E+03 energy without entropy= -0.114995862973E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 19) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4825547E-05 (-0.1750170E-07)
number of electron 53.9999973 magnetization -0.0000001
augmentation part 2.4789720 magnetization 0.0000001
free energy = -0.114984070835E+03 energy without entropy= -0.114995868041E+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 -94.4523 2 -58.4912 3 -58.7283 4 -59.4254 5 -59.5045
6 -59.6116 7 -42.0225 8 -41.7911 9 -41.8853 10 -41.5907
11 -41.6625 12 -41.7270 13 -41.4839 14 -41.6616 15 -41.7628
16 -41.8062 17 -41.6346 18 -41.7136 19 -80.2331 20 -80.1202
21 -80.1979
E-fermi : -5.8017 XC(G=0): -0.2599 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1305 1.00000
2 -24.5090 1.00000
3 -24.3355 1.00000
4 -19.0406 1.00000
5 -17.0471 1.00000
6 -16.6163 1.00000
7 -16.4481 1.00000
8 -13.8176 1.00000
9 -13.0358 1.00000
10 -11.8290 1.00000
11 -11.7594 1.00000
12 -11.2382 1.00000
13 -10.7180 1.00000
14 -10.5539 1.00000
15 -10.4926 1.00000
16 -10.3617 1.00000
17 -10.1153 1.00000
18 -9.9958 1.00000
19 -9.5596 1.00000
20 -8.2591 1.00000
21 -7.3769 1.00000
22 -7.1871 1.00000
23 -7.0370 1.00000
24 -6.6464 1.00000
25 -6.5795 1.00000
26 -6.3681 1.00023
27 -5.9699 0.99977
28 -1.2628 -0.00000
29 -0.6853 -0.00000
30 -0.4634 0.00000
31 -0.2225 0.00000
32 -0.1785 0.00000
33 -0.0938 0.00000
34 0.0783 0.00000
35 0.0936 0.00000
36 0.2494 0.00000
37 0.2863 0.00000
38 0.3193 0.00000
39 0.4178 0.00000
40 0.4544 0.00000
41 0.4613 0.00000
42 0.4732 0.00000
43 0.4876 0.00000
44 0.5205 0.00000
45 0.5557 0.00000
46 0.5844 0.00000
47 0.6047 0.00000
48 0.6513 0.00000
49 0.6628 0.00000
50 0.7034 0.00000
51 0.7153 0.00000
52 0.7593 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1305 1.00000
2 -24.5090 1.00000
3 -24.3355 1.00000
4 -19.0406 1.00000
5 -17.0471 1.00000
6 -16.6163 1.00000
7 -16.4481 1.00000
8 -13.8176 1.00000
9 -13.0358 1.00000
10 -11.8290 1.00000
11 -11.7594 1.00000
12 -11.2382 1.00000
13 -10.7180 1.00000
14 -10.5539 1.00000
15 -10.4926 1.00000
16 -10.3617 1.00000
17 -10.1153 1.00000
18 -9.9958 1.00000
19 -9.5596 1.00000
20 -8.2591 1.00000
21 -7.3769 1.00000
22 -7.1871 1.00000
23 -7.0370 1.00000
24 -6.6464 1.00000
25 -6.5795 1.00000
26 -6.3681 1.00023
27 -5.9699 0.99977
28 -1.2628 -0.00000
29 -0.6853 -0.00000
30 -0.4634 0.00000
31 -0.2225 0.00000
32 -0.1786 0.00000
33 -0.0938 0.00000
34 0.0783 0.00000
35 0.0935 0.00000
36 0.2494 0.00000
37 0.2862 0.00000
38 0.3192 0.00000
39 0.4178 0.00000
40 0.4543 0.00000
41 0.4612 0.00000
42 0.4732 0.00000
43 0.4876 0.00000
44 0.5204 0.00000
45 0.5556 0.00000
46 0.5844 0.00000
47 0.6046 0.00000
48 0.6512 0.00000
49 0.6628 0.00000
50 0.7033 0.00000
51 0.7152 0.00000
52 0.7592 0.00000
--------------------------------------------------------------------------------------------------------
soft 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 -0.003 0.016 0.003 -0.006 0.031 0.006
27.471 38.344 -0.004 0.023 0.004 -0.008 0.043 0.008
-0.003 -0.004 4.350 0.003 0.001 8.117 0.006 0.001
0.016 0.023 0.003 4.352 0.000 0.006 8.120 0.001
0.003 0.004 0.001 0.000 4.348 0.001 0.001 8.113
-0.006 -0.008 8.117 0.006 0.001 15.155 0.011 0.002
0.031 0.043 0.006 8.120 0.001 0.011 15.161 0.002
0.006 0.008 0.001 0.001 8.113 0.002 0.002 15.147
pseudopotential strength for first ion, spin component: 2
19.684 27.471 -0.003 0.016 0.003 -0.006 0.031 0.006
27.471 38.344 -0.004 0.023 0.004 -0.008 0.043 0.008
-0.003 -0.004 4.350 0.003 0.001 8.117 0.006 0.001
0.016 0.023 0.003 4.352 0.000 0.006 8.120 0.001
0.003 0.004 0.001 0.000 4.348 0.001 0.001 8.113
-0.006 -0.008 8.117 0.006 0.001 15.155 0.011 0.002
0.031 0.043 0.006 8.120 0.001 0.011 15.161 0.002
0.006 0.008 0.001 0.001 8.113 0.002 0.002 15.147
total augmentation occupancy for first ion, spin component: 1
9.556 -4.790 -1.074 0.783 -0.226 0.440 -0.316 0.093
-4.790 2.601 0.734 -0.652 0.140 -0.282 0.233 -0.054
-1.074 0.734 5.173 -0.532 -0.026 -1.633 0.124 0.015
0.783 -0.652 -0.532 3.010 -0.237 0.123 -0.805 0.079
-0.226 0.140 -0.026 -0.237 5.410 0.015 0.080 -1.739
0.440 -0.282 -1.633 0.123 0.015 0.540 -0.030 -0.006
-0.316 0.233 0.124 -0.805 0.080 -0.030 0.228 -0.028
0.093 -0.054 0.015 0.079 -1.739 -0.006 -0.028 0.584
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
------------------------ 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 1462.43339 2272.45298 832.41820 33.04410 -494.41191 -376.29784
Hartree 1969.48120 2847.33117 1673.82692 5.67889 -394.70081 -303.83487
E(xc) -214.61340 -214.53521 -214.85411 0.13431 -0.22933 -0.03528
Local -3987.56305 -5690.43886 -3078.88245 -35.30205 885.86265 674.48756
n-local -88.21082 -93.67152 -99.09355 -0.43073 -4.34555 -3.61709
augment 13.46410 15.58731 16.21102 0.18771 0.82164 1.01145
Kinetic 833.16040 857.68674 864.87542 -0.72203 9.72968 9.58389
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9040217 -4.6432513 -4.5543907 2.5901910 2.7263609 1.2978185
in kB -1.4558480 -0.6199427 -0.6080785 0.3458288 0.3640095 0.1732780
external PRESSURE = -0.8946231 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
-----------------------------------------------------------------------------------------------
-.119E+02 -.103E+02 0.361E+02 0.107E+02 0.104E+02 -.414E+02 0.858E+00 0.294E+00 0.471E+01 -.272E-04 -.157E-03 0.167E-05
0.238E+02 0.653E-01 0.181E+03 -.249E+02 -.497E+01 -.181E+03 0.321E+00 0.306E+01 -.425E+00 0.140E-05 -.318E-04 -.830E-04
-.733E+02 -.214E+03 0.244E+02 0.743E+02 0.216E+03 -.240E+02 -.798E-01 0.376E+00 0.394E+00 0.828E-04 0.129E-03 0.646E-05
0.122E+03 0.172E+03 -.910E+02 -.126E+03 -.175E+03 0.951E+02 0.474E+01 0.262E+01 -.397E+01 0.197E-03 0.107E-03 -.169E-03
-.226E+03 0.101E+02 0.549E+02 0.231E+03 -.989E+01 -.585E+02 -.566E+01 -.105E+01 0.323E+01 0.509E-05 0.533E-04 -.421E-04
0.188E+03 -.132E+03 0.449E+01 -.193E+03 0.137E+03 -.618E+01 0.450E+01 -.430E+01 0.172E+01 0.303E-04 -.252E-05 -.326E-04
0.204E+02 -.107E+02 0.842E+02 -.222E+02 0.108E+02 -.893E+02 0.175E+01 -.564E+00 0.523E+01 -.796E-05 0.503E-05 -.428E-04
-.125E+02 -.744E+02 0.338E+02 0.128E+02 0.783E+02 -.360E+02 -.374E+00 -.456E+01 0.251E+01 0.962E-05 0.138E-04 -.127E-04
-.316E+02 -.462E+02 -.527E+02 0.334E+02 0.464E+02 0.575E+02 -.183E+01 -.629E-01 -.520E+01 0.174E-04 0.120E-04 0.138E-04
-.789E+01 0.779E+02 -.337E+02 0.100E+02 -.823E+02 0.354E+02 -.183E+01 0.474E+01 -.197E+01 0.236E-04 -.511E-04 0.440E-05
0.344E+02 0.250E+00 -.730E+02 -.358E+02 0.310E+01 0.775E+02 0.135E+01 -.322E+01 -.455E+01 0.668E-06 0.257E-04 0.198E-04
0.713E+02 0.420E+02 0.221E+02 -.761E+02 -.432E+02 -.251E+02 0.478E+01 0.138E+01 0.266E+01 -.278E-04 -.164E-04 -.313E-04
-.613E+02 0.591E+02 0.622E+01 0.634E+02 -.636E+02 -.598E+01 -.249E+01 0.470E+01 0.759E-01 0.251E-05 0.589E-06 -.761E-05
-.332E+02 -.574E+01 0.728E+02 0.323E+02 0.704E+01 -.779E+02 0.681E+00 -.969E+00 0.537E+01 0.155E-05 0.141E-04 -.140E-04
-.744E+02 -.387E+02 -.206E+02 0.778E+02 0.425E+02 0.228E+02 -.383E+01 -.351E+01 -.206E+01 0.557E-06 0.163E-04 -.742E-05
0.861E+02 0.109E+02 0.139E+01 -.911E+02 -.137E+02 -.135E+01 0.505E+01 0.240E+01 0.130E+00 -.348E-04 -.149E-04 -.834E-05
0.321E+02 -.647E+02 -.444E+02 -.323E+02 0.683E+02 0.476E+02 0.582E+00 -.402E+01 -.342E+01 0.184E-05 0.275E-04 0.149E-04
0.317E+02 -.443E+02 0.579E+02 -.309E+02 0.462E+02 -.625E+02 -.413E+00 -.215E+01 0.491E+01 0.439E-05 0.196E-04 -.414E-04
-.413E+02 0.228E+03 0.113E+03 0.615E+02 -.244E+03 -.132E+03 -.203E+02 0.160E+02 0.192E+02 0.189E-03 -.213E-04 -.858E-04
-.145E+03 0.329E+02 -.184E+03 0.142E+03 -.394E+02 0.213E+03 0.226E+01 0.671E+01 -.293E+02 0.412E-05 -.433E-04 -.900E-04
0.117E+03 -.274E+02 -.170E+03 -.117E+03 0.101E+02 0.192E+03 0.101E+01 0.175E+02 -.221E+02 0.583E-04 -.182E-03 -.467E-04
-----------------------------------------------------------------------------------------------
0.898E+01 -.354E+02 0.229E+02 0.853E-13 -.266E-13 -.568E-13 -.898E+01 0.354E+02 -.229E+02 0.533E-03 -.975E-04 -.654E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.30603 10.05743 10.24812 -0.263315 0.383113 -0.540130
6.47335 11.38515 8.87496 -0.729468 -1.849254 -0.772656
6.98634 12.46560 9.40530 0.978859 2.527603 0.694358
4.95195 7.79407 11.13940 0.293461 -0.135997 0.161352
9.15376 10.07395 10.01372 -0.008457 -0.856825 -0.424306
3.86140 11.60422 10.58280 0.107947 0.381730 0.031342
6.11912 11.48055 7.84061 -0.103700 -0.463496 0.095108
7.06740 13.44600 8.86387 -0.033567 -0.716473 0.327839
7.34812 12.47748 10.45132 -0.024262 0.160370 -0.365152
5.34358 6.83025 11.53110 0.292562 0.333477 -0.310922
4.69943 8.40975 12.01117 -0.082249 0.133476 -0.041285
4.02689 7.53750 10.60762 -0.048657 0.250212 -0.334480
9.66881 9.08043 10.01091 -0.412662 0.218686 0.313091
9.00062 10.28118 8.93561 -0.178159 0.332673 0.271670
9.89029 10.78029 10.42937 -0.395874 0.251311 0.149963
2.87605 11.11367 10.56345 0.087088 -0.385694 0.167109
3.75563 12.45132 11.30912 0.411264 -0.451827 -0.261032
3.96933 12.04085 9.56158 0.446726 -0.207584 0.400202
5.93487 8.44539 10.30169 -0.172368 -0.291541 0.044972
7.93181 10.00005 10.76541 -0.740774 0.239876 0.226405
4.87702 10.66021 10.97387 0.575605 0.146164 0.166553
-----------------------------------------------------------------------------------
total drift: -0.000317 -0.023069 0.033539
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.9840708353 eV
energy without entropy= -114.9958680405 energy(sigma->0) = -114.98800324
d Force = 0.4755997E-01[-0.422E-01, 0.137E+00] d Energy = 0.4907425E-01-0.151E-02
d Force =-0.2509425E+02[-0.237E+02,-0.265E+02] d Ewald =-0.2509463E+02 0.381E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.4409791E-02 (-0.5186484E+00)
number of electron 53.9999970 magnetization -0.0000001
augmentation part 2.4785354 magnetization -0.0000000
free energy = -0.114979656219E+03 energy without entropy= -0.114991459819E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8998961E-02 (-0.1145053E-01)
number of electron 53.9999970 magnetization -0.0000001
augmentation part 2.4759700 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9192
0.9192
free energy = -0.114988655181E+03 energy without entropy= -0.115000411445E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.2142517E-03 (-0.2482316E-03)
number of electron 53.9999970 magnetization -0.0000001
augmentation part 2.4762767 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5850
0.9837 2.1863
free energy = -0.114988440929E+03 energy without entropy= -0.115000190165E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3004250E-03 (-0.1864050E-03)
number of electron 53.9999970 magnetization -0.0000001
augmentation part 2.4770884 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3733
2.2464 0.9367 0.9367
free energy = -0.114988741354E+03 energy without entropy= -0.115000481445E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2074197E-04 (-0.4734675E-04)
number of electron 53.9999970 magnetization -0.0000001
augmentation part 2.4768278 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3288
2.3927 1.0709 1.0709 0.7804
free energy = -0.114988762096E+03 energy without entropy= -0.115000491765E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.7547883E-05 (-0.7060874E-05)
number of electron 53.9999970 magnetization -0.0000001
augmentation part 2.4768278 magnetization -0.0000001
free energy = -0.114988754548E+03 energy without entropy= -0.115000480588E+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 -94.4517 2 -58.5116 3 -58.7447 4 -59.3880 5 -59.5060
6 -59.6119 7 -42.0208 8 -41.8383 9 -41.9032 10 -41.5998
11 -41.6441 12 -41.7035 13 -41.5397 14 -41.6822 15 -41.7462
16 -41.8101 17 -41.6778 18 -41.7431 19 -80.1726 20 -80.1195
21 -80.2025
E-fermi : -5.7875 XC(G=0): -0.2693 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0868 1.00000
2 -24.4962 1.00000
3 -24.2884 1.00000
4 -19.0092 1.00000
5 -17.0459 1.00000
6 -16.6276 1.00000
7 -16.4414 1.00000
8 -13.8484 1.00000
9 -13.0221 1.00000
10 -11.8271 1.00000
11 -11.7330 1.00000
12 -11.2049 1.00000
13 -10.7106 1.00000
14 -10.5471 1.00000
15 -10.4879 1.00000
16 -10.3575 1.00000
17 -10.1231 1.00000
18 -9.9807 1.00000
19 -9.5677 1.00000
20 -8.2891 1.00000
21 -7.3567 1.00000
22 -7.1739 1.00000
23 -7.0095 1.00000
24 -6.6321 1.00000
25 -6.5912 1.00000
26 -6.3717 1.00014
27 -5.9557 0.99986
28 -1.3004 -0.00000
29 -0.7199 -0.00000
30 -0.4728 -0.00000
31 -0.2309 0.00000
32 -0.1767 0.00000
33 -0.0944 0.00000
34 0.0630 0.00000
35 0.0934 0.00000
36 0.2341 0.00000
37 0.2763 0.00000
38 0.3114 0.00000
39 0.4145 0.00000
40 0.4442 0.00000
41 0.4535 0.00000
42 0.4616 0.00000
43 0.4753 0.00000
44 0.5120 0.00000
45 0.5417 0.00000
46 0.5702 0.00000
47 0.5981 0.00000
48 0.6314 0.00000
49 0.6496 0.00000
50 0.6934 0.00000
51 0.6985 0.00000
52 0.7593 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0868 1.00000
2 -24.4962 1.00000
3 -24.2884 1.00000
4 -19.0092 1.00000
5 -17.0459 1.00000
6 -16.6276 1.00000
7 -16.4414 1.00000
8 -13.8484 1.00000
9 -13.0221 1.00000
10 -11.8271 1.00000
11 -11.7330 1.00000
12 -11.2049 1.00000
13 -10.7106 1.00000
14 -10.5471 1.00000
15 -10.4879 1.00000
16 -10.3575 1.00000
17 -10.1231 1.00000
18 -9.9807 1.00000
19 -9.5677 1.00000
20 -8.2891 1.00000
21 -7.3567 1.00000
22 -7.1739 1.00000
23 -7.0095 1.00000
24 -6.6321 1.00000
25 -6.5912 1.00000
26 -6.3717 1.00014
27 -5.9557 0.99986
28 -1.3004 -0.00000
29 -0.7199 -0.00000
30 -0.4728 -0.00000
31 -0.2309 0.00000
32 -0.1767 0.00000
33 -0.0944 0.00000
34 0.0630 0.00000
35 0.0933 0.00000
36 0.2341 0.00000
37 0.2762 0.00000
38 0.3114 0.00000
39 0.4145 0.00000
40 0.4441 0.00000
41 0.4535 0.00000
42 0.4615 0.00000
43 0.4752 0.00000
44 0.5119 0.00000
45 0.5417 0.00000
46 0.5701 0.00000
47 0.5981 0.00000
48 0.6314 0.00000
49 0.6496 0.00000
50 0.6934 0.00000
51 0.6985 0.00000
52 0.7593 0.00000
--------------------------------------------------------------------------------------------------------
soft 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 27.470 -0.003 0.016 0.003 -0.005 0.031 0.006
27.470 38.342 -0.004 0.023 0.004 -0.007 0.043 0.008
-0.003 -0.004 4.350 0.003 0.001 8.116 0.006 0.001
0.016 0.023 0.003 4.352 0.000 0.006 8.120 0.001
0.003 0.004 0.001 0.000 4.348 0.001 0.001 8.112
-0.005 -0.007 8.116 0.006 0.001 15.153 0.011 0.002
0.031 0.043 0.006 8.120 0.001 0.011 15.160 0.002
0.006 0.008 0.001 0.001 8.112 0.002 0.002 15.146
pseudopotential strength for first ion, spin component: 2
19.683 27.470 -0.003 0.016 0.003 -0.005 0.031 0.006
27.470 38.342 -0.004 0.023 0.004 -0.007 0.043 0.008
-0.003 -0.004 4.350 0.003 0.001 8.116 0.006 0.001
0.016 0.023 0.003 4.352 0.000 0.006 8.120 0.001
0.003 0.004 0.001 0.000 4.348 0.001 0.001 8.112
-0.005 -0.007 8.116 0.006 0.001 15.153 0.011 0.002
0.031 0.043 0.006 8.120 0.001 0.011 15.160 0.002
0.006 0.008 0.001 0.001 8.112 0.002 0.002 15.146
total augmentation occupancy for first ion, spin component: 1
9.498 -4.755 -0.995 0.772 -0.189 0.410 -0.313 0.079
-4.755 2.580 0.688 -0.646 0.119 -0.265 0.231 -0.046
-0.995 0.688 5.075 -0.561 -0.063 -1.595 0.135 0.029
0.772 -0.646 -0.561 2.996 -0.241 0.135 -0.800 0.081
-0.189 0.119 -0.063 -0.241 5.451 0.028 0.081 -1.755
0.410 -0.265 -1.595 0.135 0.028 0.525 -0.034 -0.011
-0.313 0.231 0.135 -0.800 0.081 -0.034 0.227 -0.028
0.079 -0.046 0.029 0.081 -1.755 -0.011 -0.028 0.590
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
------------------------ 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 1465.08209 2272.96000 823.61447 31.14394 -499.94383 -379.41831
Hartree 1970.77477 2848.70858 1666.06591 5.80353 -398.32279 -306.04387
E(xc) -214.58410 -214.50078 -214.83459 0.13366 -0.23131 -0.03704
Local -3991.50622 -5692.39056 -3062.29118 -33.96369 894.77291 679.66764
n-local -88.11454 -93.81255 -99.11450 -0.47945 -4.36085 -3.66015
augment 13.45000 15.57405 16.21342 0.19619 0.82678 1.02468
Kinetic 832.92508 857.53926 864.84509 -0.56823 9.72223 9.71010
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0287746 -4.9778542 -4.5572301 2.2659416 2.4631522 1.2430630
in kB -1.4725044 -0.6646171 -0.6084576 0.3025367 0.3288672 0.1659673
external PRESSURE = -0.9151930 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
-----------------------------------------------------------------------------------------------
-.114E+02 -.105E+02 0.355E+02 0.104E+02 0.107E+02 -.407E+02 0.666E+00 -.621E-01 0.473E+01 0.599E-02 0.110E-01 0.380E-03
0.227E+02 -.124E+01 0.180E+03 -.237E+02 -.344E+01 -.180E+03 0.327E+00 0.321E+01 -.404E+00 0.116E-02 0.200E-02 -.135E-02
-.727E+02 -.212E+03 0.237E+02 0.736E+02 0.214E+03 -.235E+02 -.137E+00 0.207E+00 0.375E+00 0.517E-02 0.144E-01 0.678E-02
0.122E+03 0.172E+03 -.914E+02 -.126E+03 -.174E+03 0.954E+02 0.470E+01 0.263E+01 -.395E+01 0.294E-02 0.650E-02 0.247E-02
-.225E+03 0.939E+01 0.548E+02 0.230E+03 -.908E+01 -.584E+02 -.567E+01 -.963E+00 0.327E+01 0.190E-02 0.390E-02 -.194E-02
0.187E+03 -.133E+03 0.419E+01 -.192E+03 0.137E+03 -.584E+01 0.446E+01 -.441E+01 0.171E+01 -.294E-02 0.118E-01 -.211E-02
0.204E+02 -.108E+02 0.840E+02 -.222E+02 0.109E+02 -.890E+02 0.176E+01 -.555E+00 0.521E+01 -.348E-03 0.997E-03 -.158E-02
-.123E+02 -.746E+02 0.338E+02 0.126E+02 0.786E+02 -.361E+02 -.353E+00 -.462E+01 0.254E+01 0.236E-03 0.101E-02 0.110E-02
-.316E+02 -.459E+02 -.528E+02 0.334E+02 0.461E+02 0.577E+02 -.184E+01 -.727E-01 -.520E+01 0.304E-03 0.187E-02 0.999E-03
-.781E+01 0.780E+02 -.340E+02 0.996E+01 -.825E+02 0.357E+02 -.185E+01 0.478E+01 -.200E+01 0.964E-04 0.495E-03 0.911E-03
0.345E+02 -.340E-01 -.730E+02 -.360E+02 0.341E+01 0.775E+02 0.137E+01 -.323E+01 -.454E+01 -.756E-04 0.161E-02 0.110E-02
0.714E+02 0.418E+02 0.224E+02 -.762E+02 -.429E+02 -.254E+02 0.477E+01 0.134E+01 0.270E+01 -.728E-03 0.870E-03 0.412E-03
-.618E+02 0.589E+02 0.623E+01 0.640E+02 -.636E+02 -.599E+01 -.257E+01 0.475E+01 0.713E-01 0.933E-03 0.159E-02 -.450E-03
-.332E+02 -.623E+01 0.727E+02 0.324E+02 0.757E+01 -.779E+02 0.665E+00 -.101E+01 0.539E+01 0.810E-03 0.102E-02 0.604E-04
-.739E+02 -.391E+02 -.210E+02 0.772E+02 0.428E+02 0.232E+02 -.376E+01 -.353E+01 -.209E+01 0.277E-03 0.829E-03 -.316E-03
0.861E+02 0.105E+02 0.136E+01 -.910E+02 -.133E+02 -.133E+01 0.506E+01 0.237E+01 0.124E+00 -.298E-03 0.251E-02 -.136E-03
0.318E+02 -.647E+02 -.449E+02 -.319E+02 0.684E+02 0.482E+02 0.559E+00 -.404E+01 -.349E+01 0.668E-04 0.141E-02 -.342E-03
0.315E+02 -.445E+02 0.580E+02 -.306E+02 0.465E+02 -.626E+02 -.434E+00 -.217E+01 0.495E+01 -.236E-03 0.169E-02 0.385E-03
-.423E+02 0.228E+03 0.111E+03 0.629E+02 -.244E+03 -.130E+03 -.207E+02 0.160E+02 0.190E+02 0.797E-02 -.121E-01 0.135E-01
-.145E+03 0.346E+02 -.182E+03 0.143E+03 -.418E+02 0.211E+03 0.215E+01 0.740E+01 -.290E+02 0.662E-02 -.640E-02 -.119E-01
0.119E+03 -.262E+02 -.167E+03 -.120E+03 0.835E+01 0.188E+03 0.149E+01 0.181E+02 -.216E+02 -.150E-01 0.108E-02 -.168E-01
-----------------------------------------------------------------------------------------------
0.933E+01 -.362E+02 0.223E+02 -.142E-13 0.302E-13 0.853E-13 -.934E+01 0.361E+02 -.222E+02 0.149E-01 0.482E-01 -.879E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.30730 10.05800 10.24781 -0.333404 0.112026 -0.553400
6.47695 11.38483 8.87779 -0.584822 -1.460300 -0.639995
6.99020 12.47294 9.41009 0.786215 2.046269 0.560824
4.94843 7.79127 11.14681 0.287142 -0.024222 0.073058
9.15782 10.07091 10.00613 -0.049137 -0.642635 -0.299670
3.85783 11.60529 10.57814 0.140155 0.224880 0.048829
6.11897 11.47969 7.84305 -0.079194 -0.447440 0.143794
7.06567 13.44902 8.87007 -0.019860 -0.608531 0.261804
7.35353 12.48613 10.45533 -0.028451 0.141995 -0.360345
5.33817 6.83109 11.53914 0.302964 0.234515 -0.276101
4.69389 8.40890 12.01599 -0.080442 0.144846 -0.027543
4.02533 7.54110 10.60902 -0.058049 0.220799 -0.315163
9.67816 9.08609 10.00423 -0.365857 0.089886 0.309085
9.00839 10.28506 8.93052 -0.202878 0.322048 0.230361
9.88582 10.78427 10.43014 -0.420598 0.198580 0.115242
2.86913 11.12006 10.55947 0.108290 -0.382868 0.156649
3.75895 12.44453 11.30823 0.406472 -0.362856 -0.199959
3.96868 12.04296 9.56056 0.443648 -0.177511 0.341003
5.93730 8.43690 10.31013 -0.127223 -0.097137 0.056358
7.93240 9.98707 10.75596 -0.642579 0.253233 0.204813
4.86886 10.64921 10.96237 0.517607 0.214422 0.170357
-----------------------------------------------------------------------------------
total drift: 0.002748 -0.017387 0.039257
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.9887545480 eV
energy without entropy= -115.0004805880 energy(sigma->0) = -114.99266323
d Force = 0.4796581E-02[-0.317E-03, 0.991E-02] d Energy = 0.4683713E-02 0.113E-03
d Force = 0.5647908E+01[ 0.572E+01, 0.557E+01] d Ewald = 0.5647902E+01 0.620E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4315282E-01 (-0.1402354E+01)
number of electron 53.9999985 magnetization -0.0000001
augmentation part 2.4746428 magnetization -0.0000001
free energy = -0.115031914919E+03 energy without entropy= -0.115043568781E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2604521E-01 (-0.3253075E-01)
number of electron 53.9999984 magnetization -0.0000001
augmentation part 2.4822792 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8416
0.8416
free energy = -0.115057960125E+03 energy without entropy= -0.115069633298E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.1070177E-02 (-0.7188975E-03)
number of electron 53.9999984 magnetization -0.0000000
augmentation part 2.4794951 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5609
0.9402 2.1816
free energy = -0.115056889948E+03 energy without entropy= -0.115068556707E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7637928E-03 (-0.7197593E-03)
number of electron 53.9999984 magnetization -0.0000000
augmentation part 2.4762121 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3734
2.1143 1.0030 1.0030
free energy = -0.115057653741E+03 energy without entropy= -0.115069327044E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.4943902E-05 (-0.1739682E-03)
number of electron 53.9999985 magnetization -0.0000000
augmentation part 2.4774377 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3493
2.4036 1.0972 1.0972 0.7993
free energy = -0.115057658685E+03 energy without entropy= -0.115069343465E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 6) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2138672E-04 (-0.2375680E-04)
number of electron 53.9999984 magnetization -0.0000000
augmentation part 2.4782437 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2670
2.3273 0.9127 0.9127 1.0911 1.0911
free energy = -0.115057680072E+03 energy without entropy= -0.115069368124E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3070833E-05 (-0.2021653E-05)
number of electron 53.9999984 magnetization -0.0000000
augmentation part 2.4782437 magnetization -0.0000001
free energy = -0.115057683143E+03 energy without entropy= -0.115069369405E+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 -58.5114 3 -58.7413 4 -59.4322 5 -59.4998
6 -59.6084 7 -42.0784 8 -41.9041 9 -41.9505 10 -41.5901
11 -41.6519 12 -41.6974 13 -41.5054 14 -41.6705 15 -41.7455
16 -41.7915 17 -41.6479 18 -41.7213 19 -80.2444 20 -80.0977
21 -80.1890
E-fermi : -5.7976 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 -25.1406 1.00000
2 -24.4826 1.00000
3 -24.3443 1.00000
4 -18.9511 1.00000
5 -17.0436 1.00000
6 -16.6130 1.00000
7 -16.4459 1.00000
8 -13.8901 1.00000
9 -13.0342 1.00000
10 -11.8166 1.00000
11 -11.7713 1.00000
12 -11.2430 1.00000
13 -10.7147 1.00000
14 -10.5484 1.00000
15 -10.4776 1.00000
16 -10.3613 1.00000
17 -10.1041 1.00000
18 -10.0046 1.00000
19 -9.5280 1.00000
20 -8.3365 1.00000
21 -7.3861 1.00000
22 -7.1779 1.00000
23 -7.0216 1.00000
24 -6.6029 1.00000
25 -6.5704 1.00000
26 -6.3963 1.00010
27 -5.9659 0.99990
28 -1.3714 -0.00000
29 -0.6394 -0.00000
30 -0.4626 0.00000
31 -0.2136 0.00000
32 -0.1773 0.00000
33 -0.0815 0.00000
34 0.0862 0.00000
35 0.0997 0.00000
36 0.2456 0.00000
37 0.2872 0.00000
38 0.3108 0.00000
39 0.4162 0.00000
40 0.4580 0.00000
41 0.4627 0.00000
42 0.4683 0.00000
43 0.4869 0.00000
44 0.5138 0.00000
45 0.5557 0.00000
46 0.5884 0.00000
47 0.6048 0.00000
48 0.6500 0.00000
49 0.6786 0.00000
50 0.7005 0.00000
51 0.7151 0.00000
52 0.7594 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1406 1.00000
2 -24.4826 1.00000
3 -24.3443 1.00000
4 -18.9511 1.00000
5 -17.0436 1.00000
6 -16.6130 1.00000
7 -16.4459 1.00000
8 -13.8901 1.00000
9 -13.0342 1.00000
10 -11.8166 1.00000
11 -11.7713 1.00000
12 -11.2430 1.00000
13 -10.7147 1.00000
14 -10.5484 1.00000
15 -10.4776 1.00000
16 -10.3613 1.00000
17 -10.1041 1.00000
18 -10.0046 1.00000
19 -9.5280 1.00000
20 -8.3365 1.00000
21 -7.3861 1.00000
22 -7.1779 1.00000
23 -7.0216 1.00000
24 -6.6029 1.00000
25 -6.5704 1.00000
26 -6.3963 1.00010
27 -5.9659 0.99990
28 -1.3714 -0.00000
29 -0.6394 -0.00000
30 -0.4626 0.00000
31 -0.2136 0.00000
32 -0.1773 0.00000
33 -0.0815 0.00000
34 0.0862 0.00000
35 0.0997 0.00000
36 0.2456 0.00000
37 0.2872 0.00000
38 0.3108 0.00000
39 0.4162 0.00000
40 0.4579 0.00000
41 0.4627 0.00000
42 0.4683 0.00000
43 0.4868 0.00000
44 0.5137 0.00000
45 0.5556 0.00000
46 0.5884 0.00000
47 0.6047 0.00000
48 0.6500 0.00000
49 0.6785 0.00000
50 0.7004 0.00000
51 0.7150 0.00000
52 0.7594 0.00000
--------------------------------------------------------------------------------------------------------
soft 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 27.470 -0.003 0.016 0.003 -0.006 0.030 0.006
27.470 38.341 -0.005 0.022 0.004 -0.009 0.041 0.008
-0.003 -0.005 4.351 0.003 0.001 8.118 0.006 0.001
0.016 0.022 0.003 4.352 0.000 0.006 8.121 0.001
0.003 0.004 0.001 0.000 4.348 0.001 0.001 8.113
-0.006 -0.009 8.118 0.006 0.001 15.156 0.011 0.002
0.030 0.041 0.006 8.121 0.001 0.011 15.161 0.001
0.006 0.008 0.001 0.001 8.113 0.002 0.001 15.147
pseudopotential strength for first ion, spin component: 2
19.683 27.470 -0.003 0.016 0.003 -0.006 0.030 0.006
27.470 38.341 -0.005 0.022 0.004 -0.009 0.041 0.008
-0.003 -0.005 4.351 0.003 0.001 8.118 0.006 0.001
0.016 0.022 0.003 4.352 0.000 0.006 8.121 0.001
0.003 0.004 0.001 0.000 4.348 0.001 0.001 8.113
-0.006 -0.009 8.118 0.006 0.001 15.156 0.011 0.002
0.030 0.041 0.006 8.121 0.001 0.011 15.161 0.001
0.006 0.008 0.001 0.001 8.113 0.002 0.001 15.147
total augmentation occupancy for first ion, spin component: 1
9.631 -4.831 -1.079 0.787 -0.252 0.443 -0.320 0.103
-4.831 2.621 0.737 -0.654 0.156 -0.284 0.235 -0.060
-1.079 0.737 5.234 -0.529 -0.015 -1.656 0.123 0.011
0.787 -0.654 -0.529 3.060 -0.242 0.122 -0.823 0.081
-0.252 0.156 -0.015 -0.242 5.398 0.010 0.082 -1.734
0.443 -0.284 -1.656 0.122 0.010 0.548 -0.029 -0.004
-0.320 0.235 0.123 -0.823 0.082 -0.029 0.234 -0.029
0.103 -0.060 0.011 0.081 -1.734 -0.004 -0.029 0.582
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
------------------------ 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 1456.48652 2271.60696 840.46872 31.85318 -493.00554 -375.32064
Hartree 1966.10772 2847.07297 1678.78811 5.94255 -391.56010 -302.58765
E(xc) -214.60353 -214.52753 -214.83457 0.13126 -0.23164 -0.03645
Local -3978.53233 -5689.82190 -3091.41493 -35.03202 880.47666 672.04187
n-local -88.16905 -93.61203 -99.06504 -0.44038 -4.30929 -3.63349
augment 13.49150 15.61646 16.20514 0.20181 0.82614 1.00922
Kinetic 833.07256 857.39822 864.59460 -0.58715 9.80249 9.61056
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2024590 -5.3226916 -4.3138322 2.0692466 1.9987228 1.0834065
in kB -1.4956938 -0.7106580 -0.5759603 0.2762750 0.2668590 0.1446508
external PRESSURE = -0.9274374 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
-----------------------------------------------------------------------------------------------
-.120E+02 -.982E+01 0.376E+02 0.109E+02 0.995E+01 -.427E+02 0.980E+00 0.342E+00 0.465E+01 -.310E-02 -.161E-01 -.168E-02
0.228E+02 -.187E+01 0.180E+03 -.234E+02 -.233E+01 -.180E+03 0.510E+00 0.341E+01 -.263E+00 -.452E-02 -.913E-02 -.525E-02
-.720E+02 -.211E+03 0.258E+02 0.727E+02 0.212E+03 -.258E+02 -.291E+00 -.112E+00 0.171E+00 0.134E-02 0.159E-02 -.422E-02
0.122E+03 0.173E+03 -.912E+02 -.126E+03 -.176E+03 0.954E+02 0.468E+01 0.266E+01 -.403E+01 0.473E-02 -.413E-02 -.805E-02
-.225E+03 0.112E+02 0.546E+02 0.231E+03 -.111E+02 -.583E+02 -.565E+01 -.917E+00 0.328E+01 -.658E-02 -.748E-02 0.276E-02
0.189E+03 -.132E+03 0.459E+01 -.194E+03 0.137E+03 -.630E+01 0.452E+01 -.432E+01 0.174E+01 0.217E-02 -.872E-02 -.683E-03
0.203E+02 -.110E+02 0.844E+02 -.222E+02 0.112E+02 -.898E+02 0.176E+01 -.615E+00 0.533E+01 -.247E-03 -.121E-02 -.105E-03
-.125E+02 -.747E+02 0.344E+02 0.129E+02 0.789E+02 -.369E+02 -.378E+00 -.469E+01 0.264E+01 0.331E-03 0.581E-03 -.851E-03
-.316E+02 -.459E+02 -.528E+02 0.335E+02 0.460E+02 0.580E+02 -.185E+01 0.186E-01 -.532E+01 0.495E-03 0.110E-03 -.130E-02
-.801E+01 0.780E+02 -.336E+02 0.101E+02 -.824E+02 0.352E+02 -.184E+01 0.475E+01 -.196E+01 0.770E-03 -.523E-03 -.135E-02
0.345E+02 0.388E+00 -.729E+02 -.359E+02 0.293E+01 0.774E+02 0.136E+01 -.321E+01 -.454E+01 0.343E-03 -.147E-02 -.132E-02
0.712E+02 0.421E+02 0.220E+02 -.760E+02 -.432E+02 -.249E+02 0.475E+01 0.138E+01 0.263E+01 0.798E-03 -.716E-03 -.123E-02
-.611E+02 0.593E+02 0.602E+01 0.632E+02 -.639E+02 -.577E+01 -.249E+01 0.474E+01 0.581E-01 -.116E-02 -.193E-02 0.197E-03
-.331E+02 -.578E+01 0.728E+02 0.323E+02 0.709E+01 -.779E+02 0.703E+00 -.992E+00 0.538E+01 -.873E-03 -.139E-02 -.356E-03
-.744E+02 -.386E+02 -.204E+02 0.778E+02 0.423E+02 0.225E+02 -.382E+01 -.350E+01 -.204E+01 -.104E-03 -.650E-03 0.291E-03
0.860E+02 0.112E+02 0.136E+01 -.909E+02 -.140E+02 -.131E+01 0.501E+01 0.243E+01 0.128E+00 -.604E-04 -.191E-02 -.475E-03
0.323E+02 -.649E+02 -.443E+02 -.325E+02 0.685E+02 0.475E+02 0.592E+00 -.405E+01 -.342E+01 -.328E-03 -.721E-03 -.209E-03
0.318E+02 -.442E+02 0.581E+02 -.310E+02 0.461E+02 -.626E+02 -.418E+00 -.214E+01 0.493E+01 -.612E-04 -.121E-02 -.762E-03
-.408E+02 0.228E+03 0.114E+03 0.609E+02 -.244E+03 -.133E+03 -.202E+02 0.159E+02 0.193E+02 -.330E-02 0.479E-02 -.150E-01
-.145E+03 0.311E+02 -.185E+03 0.143E+03 -.370E+02 0.215E+03 0.217E+01 0.610E+01 -.295E+02 -.827E-02 0.159E-02 0.724E-02
0.116E+03 -.287E+02 -.172E+03 -.116E+03 0.119E+02 0.195E+03 0.744E+00 0.170E+02 -.226E+02 0.152E-01 -.345E-02 0.821E-02
-----------------------------------------------------------------------------------------------
0.920E+01 -.342E+02 0.235E+02 0.568E-13 0.995E-13 0.114E-12 -.920E+01 0.342E+02 -.234E+02 -.240E-02 -.521E-01 -.241E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.30321 10.05782 10.24476 -0.196019 0.452674 -0.456275
6.46765 11.37602 8.86934 -0.171154 -0.799575 -0.149394
6.98924 12.47462 9.40625 0.394807 1.168526 0.149896
4.95571 7.79545 11.13582 0.169149 -0.154204 0.154173
9.15123 10.07151 10.01596 -0.066216 -0.744454 -0.330412
3.86425 11.60506 10.58566 0.078393 0.299800 0.025013
6.11869 11.47817 7.84019 -0.167735 -0.454554 -0.083147
7.06821 13.44048 8.86215 -0.007911 -0.446310 0.207837
7.34498 12.47366 10.44683 0.052619 0.210158 -0.181345
5.34848 6.83129 11.52494 0.296274 0.335306 -0.301070
4.70194 8.41114 12.00836 -0.072256 0.110424 -0.055593
4.02736 7.53694 10.60484 0.019317 0.266823 -0.292090
9.66137 9.07791 10.01653 -0.394598 0.175108 0.305998
8.99508 10.28111 8.93987 -0.170532 0.317100 0.241614
9.89006 10.77938 10.42968 -0.422566 0.205505 0.129822
2.88052 11.10774 10.56662 0.125640 -0.348369 0.169746
3.75640 12.45272 11.30833 0.395602 -0.421593 -0.229488
3.97252 12.03856 9.56431 0.442374 -0.195598 0.373936
5.93273 8.44942 10.29743 -0.162148 -0.351554 -0.001889
7.92740 10.00875 10.77188 -0.697640 0.229375 0.163160
4.88477 10.66759 10.98124 0.554599 0.145414 0.159507
-----------------------------------------------------------------------------------
total drift: 0.005104 -0.020011 0.030261
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.0576831427 eV
energy without entropy= -115.0693694045 energy(sigma->0) = -115.06157856
d Force = 0.6893783E-01[ 0.562E-01, 0.816E-01] d Energy = 0.6892859E-01 0.924E-05
d Force =-0.6905577E+01[-0.667E+01,-0.714E+01] d Ewald =-0.6905574E+01-0.325E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.068929 1 .order -0.068938 -0.081638 -0.056237
(g-gl).g = 0.608E+00 g.g = 0.615E+00 gl.gl = 0.378E+00
g(Force) = 0.615E+00 g(Stress)= 0.000E+00 ortho = 0.231E-02
gamma = 1.61102
trial = 0.13203
opt step = 0.42434 (harmonic = 0.42434) maximal distance =0.06967727
next E = -115.119947 (d E = -0.13119)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.7767491E-01 (-0.6837874E+01)
number of electron 54.0000043 magnetization -0.0000000
augmentation part 2.4688956 magnetization -0.0000000
free energy = -0.114980005161E+03 energy without entropy= -0.114991622018E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1479896E+00 (-0.1824629E+00)
number of electron 54.0000043 magnetization -0.0000000
augmentation part 2.4942937 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7833
0.7833
free energy = -0.115127994750E+03 energy without entropy= -0.115139645101E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.9899181E-02 (-0.4392667E-02)
number of electron 54.0000043 magnetization -0.0000000
augmentation part 2.4853128 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5170
0.9221 2.1118
free energy = -0.115118095569E+03 energy without entropy= -0.115129727195E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 4) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1396771E-02 (-0.5355461E-02)
number of electron 54.0000043 magnetization -0.0000000
augmentation part 2.4725355 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3071
2.0554 0.9330 0.9330
free energy = -0.115119492340E+03 energy without entropy= -0.115131122425E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.5223445E-03 (-0.1205448E-02)
number of electron 54.0000043 magnetization -0.0000000
augmentation part 2.4766249 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3221
2.3747 1.0616 1.0616 0.7906
free energy = -0.115118969996E+03 energy without entropy= -0.115130612848E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1360981E-03 (-0.2529753E-03)
number of electron 54.0000043 magnetization -0.0000000
augmentation part 2.4797465 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2400
2.3079 0.9170 0.9170 1.0290 1.0290
free energy = -0.115119106094E+03 energy without entropy= -0.115130756374E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3758381E-04 (-0.1861351E-04)
number of electron 54.0000043 magnetization -0.0000000
augmentation part 2.4790259 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3598
2.4791 1.5766 1.0752 1.0752 1.1657 0.7871
free energy = -0.115119143678E+03 energy without entropy= -0.115130792811E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 8) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1210926E-03 (-0.8656920E-05)
number of electron 54.0000043 magnetization -0.0000000
augmentation part 2.4788055 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3157
2.5795 1.9291 0.9965 0.9965 1.0385 0.8349 0.8349
free energy = -0.115119264770E+03 energy without entropy= -0.115130915267E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 9) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.6243106E-04 (-0.2810918E-05)
number of electron 54.0000043 magnetization -0.0000000
augmentation part 2.4790482 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2949
2.5659 1.9920 1.0173 1.0173 1.0787 1.0787 0.8046 0.8046
free energy = -0.115119327201E+03 energy without entropy= -0.115130979639E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1191512E-03 (-0.3574057E-05)
number of electron 54.0000043 magnetization -0.0000000
augmentation part 2.4793884 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4244
2.8923 2.4675 1.4086 1.4086 1.0157 1.0157 0.7712 0.9199 0.9199
free energy = -0.115119446352E+03 energy without entropy= -0.115131100722E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1409416E-03 (-0.1174056E-05)
number of electron 54.0000043 magnetization -0.0000000
augmentation part 2.4794081 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4950
3.6795 2.5543 1.8215 1.0301 1.0301 1.0698 1.0698 1.0609 0.8172 0.8172
free energy = -0.115119587294E+03 energy without entropy= -0.115131243130E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 12) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7127736E-04 (-0.1340741E-05)
number of electron 54.0000043 magnetization -0.0000000
augmentation part 2.4793464 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4479
4.0626 2.5490 1.7776 1.0498 1.0498 1.1246 1.1246 1.0711 0.7695 0.7695
0.5792
free energy = -0.115119658571E+03 energy without entropy= -0.115131314756E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 13) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4092120E-04 (-0.3717777E-06)
number of electron 54.0000043 magnetization -0.0000000
augmentation part 2.4792656 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5509
4.6233 2.5393 2.0251 1.4245 1.4245 1.0356 1.0356 0.9738 0.9738 0.7861
0.8847 0.8847
free energy = -0.115119699493E+03 energy without entropy= -0.115131355515E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4461676E-04 (-0.2548991E-06)
number of electron 54.0000043 magnetization -0.0000000
augmentation part 2.4792325 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6246
5.6329 2.6233 2.2755 1.6201 1.0519 1.0519 1.2731 1.2731 1.1621 0.7920
0.7920 0.7860 0.7860
free energy = -0.115119744109E+03 energy without entropy= -0.115131400044E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3060805E-04 (-0.1629075E-06)
number of electron 54.0000043 magnetization -0.0000000
augmentation part 2.4792088 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6321
6.2043 2.5920 2.3574 1.3354 1.3354 1.0526 1.0526 1.3279 1.3279 0.9432
0.9432 0.7707 0.8030 0.8030
free energy = -0.115119774717E+03 energy without entropy= -0.115131430597E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 16) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1046330E-04 (-0.4247792E-07)
number of electron 54.0000043 magnetization 0.0000000
augmentation part 2.4792171 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6612
6.5086 2.6029 2.3108 1.9709 1.9709 1.0421 1.0421 1.2011 1.2011 0.9384
0.9384 0.8338 0.8338 0.8200 0.7029
free energy = -0.115119785181E+03 energy without entropy= -0.115131441242E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 17) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1420160E-04 (-0.7339584E-07)
number of electron 54.0000043 magnetization 0.0000000
augmentation part 2.4792455 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6906
6.8798 3.2755 2.4703 1.9259 1.5592 1.5592 1.0419 1.0419 1.1103 1.1103
0.9968 0.9968 0.8451 0.8451 0.7791 0.6121
free energy = -0.115119799382E+03 energy without entropy= -0.115131455589E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 18) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6175165E-05 (-0.2402919E-07)
number of electron 54.0000043 magnetization 0.0000000
augmentation part 2.4792455 magnetization 0.0000001
free energy = -0.115119805557E+03 energy without entropy= -0.115131461670E+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 -94.4078 2 -58.5153 3 -58.7341 4 -59.5569 5 -59.4868
6 -59.5922 7 -42.2108 8 -42.0453 9 -42.0440 10 -41.6137
11 -41.7055 12 -41.7264 13 -41.4296 14 -41.6406 15 -41.7398
16 -41.7355 17 -41.5688 18 -41.6601 19 -80.4386 20 -80.0545
21 -80.1616
E-fermi : -5.8210 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 -25.3086 1.00000
2 -24.4648 1.00000
3 -24.4170 1.00000
4 -18.8251 1.00000
5 -17.0619 1.00000
6 -16.6000 1.00000
7 -16.4293 1.00000
8 -13.9772 1.00000
9 -13.0683 1.00000
10 -11.8959 1.00000
11 -11.7736 1.00000
12 -11.3102 1.00000
13 -10.7522 1.00000
14 -10.5570 1.00000
15 -10.4569 1.00000
16 -10.3579 1.00000
17 -10.0671 1.00000
18 -10.0553 1.00000
19 -9.4251 1.00000
20 -8.4369 1.00000
21 -7.4895 1.00000
22 -7.2519 1.00000
23 -7.0050 1.00000
24 -6.5578 1.00000
25 -6.5226 1.00000
26 -6.4388 1.00006
27 -5.9893 0.99994
28 -1.5231 -0.00000
29 -0.5194 -0.00000
30 -0.4435 0.00000
31 -0.2220 0.00000
32 -0.1477 0.00000
33 -0.0862 0.00000
34 0.0919 0.00000
35 0.1074 0.00000
36 0.2551 0.00000
37 0.2875 0.00000
38 0.3161 0.00000
39 0.4174 0.00000
40 0.4573 0.00000
41 0.4651 0.00000
42 0.4752 0.00000
43 0.4891 0.00000
44 0.5213 0.00000
45 0.5537 0.00000
46 0.5935 0.00000
47 0.6095 0.00000
48 0.6485 0.00000
49 0.6633 0.00000
50 0.7036 0.00000
51 0.7154 0.00000
52 0.7678 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3086 1.00000
2 -24.4648 1.00000
3 -24.4170 1.00000
4 -18.8251 1.00000
5 -17.0619 1.00000
6 -16.6000 1.00000
7 -16.4293 1.00000
8 -13.9772 1.00000
9 -13.0683 1.00000
10 -11.8959 1.00000
11 -11.7736 1.00000
12 -11.3102 1.00000
13 -10.7522 1.00000
14 -10.5570 1.00000
15 -10.4569 1.00000
16 -10.3579 1.00000
17 -10.0671 1.00000
18 -10.0553 1.00000
19 -9.4251 1.00000
20 -8.4369 1.00000
21 -7.4895 1.00000
22 -7.2519 1.00000
23 -7.0050 1.00000
24 -6.5578 1.00000
25 -6.5226 1.00000
26 -6.4388 1.00006
27 -5.9893 0.99994
28 -1.5231 -0.00000
29 -0.5194 -0.00000
30 -0.4435 0.00000
31 -0.2220 0.00000
32 -0.1477 0.00000
33 -0.0862 0.00000
34 0.0919 0.00000
35 0.1075 0.00000
36 0.2552 0.00000
37 0.2875 0.00000
38 0.3161 0.00000
39 0.4174 0.00000
40 0.4573 0.00000
41 0.4651 0.00000
42 0.4753 0.00000
43 0.4891 0.00000
44 0.5213 0.00000
45 0.5537 0.00000
46 0.5935 0.00000
47 0.6096 0.00000
48 0.6485 0.00000
49 0.6634 0.00000
50 0.7036 0.00000
51 0.7154 0.00000
52 0.7678 0.00000
--------------------------------------------------------------------------------------------------------
soft 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 -0.005 0.014 0.003 -0.010 0.027 0.006
27.471 38.343 -0.007 0.020 0.004 -0.014 0.038 0.008
-0.005 -0.007 4.353 0.003 0.001 8.122 0.006 0.001
0.014 0.020 0.003 4.353 0.000 0.006 8.122 0.000
0.003 0.004 0.001 0.000 4.349 0.001 0.000 8.115
-0.010 -0.014 8.122 0.006 0.001 15.163 0.011 0.003
0.027 0.038 0.006 8.122 0.000 0.011 15.164 0.001
0.006 0.008 0.001 0.000 8.115 0.003 0.001 15.150
pseudopotential strength for first ion, spin component: 2
19.684 27.471 -0.005 0.014 0.003 -0.010 0.027 0.006
27.471 38.343 -0.007 0.020 0.004 -0.014 0.038 0.008
-0.005 -0.007 4.353 0.003 0.001 8.122 0.006 0.001
0.014 0.020 0.003 4.353 0.000 0.006 8.122 0.000
0.003 0.004 0.001 0.000 4.349 0.001 0.000 8.115
-0.010 -0.014 8.122 0.006 0.001 15.163 0.011 0.003
0.027 0.038 0.006 8.122 0.000 0.011 15.164 0.001
0.006 0.008 0.001 0.000 8.115 0.003 0.001 15.150
total augmentation occupancy for first ion, spin component: 1
9.912 -4.994 -1.304 0.796 -0.395 0.530 -0.327 0.159
-4.994 2.711 0.870 -0.656 0.238 -0.336 0.238 -0.092
-1.304 0.870 5.600 -0.451 0.103 -1.797 0.092 -0.034
0.796 -0.656 -0.451 3.197 -0.239 0.091 -0.872 0.081
-0.395 0.238 0.103 -0.239 5.248 -0.034 0.082 -1.674
0.530 -0.336 -1.797 0.091 -0.034 0.602 -0.017 0.013
-0.327 0.238 0.092 -0.872 0.082 -0.017 0.251 -0.029
0.159 -0.092 -0.034 0.081 -1.674 0.013 -0.029 0.559
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1435.19025 2268.60106 878.35986 34.17315 -476.71342 -365.28364
Hartree 1954.63438 2842.78830 1707.22806 6.50381 -376.03756 -294.37274
E(xc) -214.61333 -214.55457 -214.80432 0.12607 -0.23232 -0.03414
Local -3946.57289 -5683.21534 -3156.72577 -38.28933 847.43103 653.70755
n-local -88.27356 -93.05283 -98.87261 -0.31609 -4.16930 -3.55294
augment 13.57237 15.68509 16.16540 0.20801 0.81142 0.96997
Kinetic 833.46388 856.85986 863.99554 -0.69111 9.89795 9.35577
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.6547459 -5.9442855 -3.7096887 1.7145001 0.9878088 0.7898195
in kB -1.5560808 -0.7936500 -0.4952983 0.2289111 0.1318871 0.1054526
external PRESSURE = -0.9483430 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
-----------------------------------------------------------------------------------------------
-.134E+02 -.871E+01 0.419E+02 0.118E+02 0.869E+01 -.466E+02 0.167E+01 0.136E+01 0.450E+01 0.462E-04 0.246E-03 -.708E-04
0.229E+02 -.305E+01 0.180E+03 -.231E+02 -.257E+00 -.180E+03 0.889E+00 0.379E+01 0.666E-01 0.625E-04 0.108E-03 0.860E-05
-.706E+02 -.208E+03 0.303E+02 0.708E+02 0.208E+03 -.306E+02 -.629E+00 -.798E+00 -.284E+00 -.383E-04 -.104E-03 -.849E-04
0.121E+03 0.176E+03 -.909E+02 -.126E+03 -.179E+03 0.955E+02 0.463E+01 0.270E+01 -.421E+01 -.221E-03 -.208E-03 0.176E-03
-.226E+03 0.153E+02 0.540E+02 0.231E+03 -.154E+02 -.577E+02 -.560E+01 -.832E+00 0.327E+01 -.617E-04 0.199E-04 -.434E-04
0.193E+03 -.130E+03 0.538E+01 -.198E+03 0.135E+03 -.720E+01 0.464E+01 -.411E+01 0.181E+01 0.977E-04 -.761E-04 -.384E-04
0.200E+02 -.117E+02 0.853E+02 -.221E+02 0.120E+02 -.915E+02 0.175E+01 -.760E+00 0.559E+01 0.177E-04 0.772E-05 0.217E-04
-.132E+02 -.748E+02 0.358E+02 0.136E+02 0.796E+02 -.386E+02 -.436E+00 -.482E+01 0.284E+01 -.497E-05 -.476E-04 -.830E-06
-.315E+02 -.457E+02 -.528E+02 0.336E+02 0.458E+02 0.586E+02 -.185E+01 0.236E+00 -.558E+01 -.175E-04 -.164E-04 -.513E-04
-.844E+01 0.779E+02 -.326E+02 0.105E+02 -.820E+02 0.341E+02 -.180E+01 0.467E+01 -.188E+01 -.133E-04 -.760E-04 0.192E-04
0.343E+02 0.130E+01 -.729E+02 -.357E+02 0.189E+01 0.773E+02 0.134E+01 -.315E+01 -.454E+01 -.260E-04 -.117E-04 0.217E-04
0.709E+02 0.427E+02 0.210E+02 -.754E+02 -.438E+02 -.237E+02 0.469E+01 0.145E+01 0.247E+01 -.437E-04 -.467E-04 -.175E-05
-.597E+02 0.601E+02 0.555E+01 0.616E+02 -.645E+02 -.528E+01 -.232E+01 0.471E+01 0.318E-01 -.167E-04 0.189E-04 -.114E-04
-.329E+02 -.476E+01 0.728E+02 0.320E+02 0.601E+01 -.778E+02 0.785E+00 -.940E+00 0.536E+01 -.709E-05 0.479E-05 0.146E-04
-.755E+02 -.375E+02 -.190E+02 0.790E+02 0.411E+02 0.211E+02 -.394E+01 -.343E+01 -.192E+01 -.346E-04 -.172E-04 -.277E-04
0.856E+02 0.128E+02 0.133E+01 -.904E+02 -.156E+02 -.126E+01 0.491E+01 0.255E+01 0.137E+00 0.639E-04 0.176E-04 -.888E-05
0.335E+02 -.652E+02 -.429E+02 -.338E+02 0.687E+02 0.459E+02 0.663E+00 -.406E+01 -.327E+01 0.224E-04 -.652E-04 -.568E-04
0.326E+02 -.435E+02 0.582E+02 -.318E+02 0.454E+02 -.626E+02 -.382E+00 -.208E+01 0.491E+01 0.149E-04 -.311E-04 0.444E-04
-.373E+02 0.228E+03 0.120E+03 0.562E+02 -.245E+03 -.141E+03 -.192E+02 0.156E+02 0.200E+02 0.106E-03 0.182E-05 0.338E-04
-.146E+03 0.235E+02 -.192E+03 0.143E+03 -.266E+02 0.222E+03 0.224E+01 0.321E+01 -.306E+02 0.150E-03 -.166E-03 -.333E-03
0.109E+03 -.343E+02 -.184E+03 -.108E+03 0.198E+02 0.208E+03 -.100E+01 0.146E+02 -.246E+02 -.427E-03 0.104E-03 -.384E-03
-----------------------------------------------------------------------------------------------
0.894E+01 -.299E+02 0.258E+02 -.142E-13 0.995E-13 -.114E-12 -.894E+01 0.299E+02 -.258E+02 -.330E-03 -.338E-03 -.774E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.29414 10.05742 10.23800 0.119221 1.336986 -0.209091
6.44706 11.35651 8.85061 0.661948 0.476009 0.892851
6.98712 12.47834 9.39776 -0.410451 -0.605004 -0.668756
4.97181 7.80472 11.11148 -0.084941 -0.441759 0.338230
9.13663 10.07284 10.03770 -0.108491 -0.967272 -0.381600
3.87845 11.60454 10.60232 -0.056985 0.448480 -0.009914
6.11807 11.47480 7.83387 -0.362489 -0.461002 -0.609997
7.07384 13.42155 8.84462 0.026002 -0.072070 0.070045
7.32605 12.44604 10.42802 0.231978 0.349516 0.229366
5.37131 6.83173 11.49348 0.284120 0.552751 -0.355167
4.71975 8.41611 11.99145 -0.051517 0.038000 -0.116760
4.03186 7.52774 10.59559 0.197459 0.374059 -0.245149
9.62421 9.05980 10.04377 -0.457136 0.373431 0.304153
8.96560 10.27235 8.96056 -0.102241 0.306452 0.271268
9.89943 10.76856 10.42864 -0.445307 0.203568 0.155936
2.90574 11.08046 10.58247 0.175357 -0.264369 0.200914
3.75076 12.47085 11.30857 0.378414 -0.569806 -0.299106
3.98102 12.02881 9.57263 0.444897 -0.236764 0.449603
5.92261 8.47713 10.26931 -0.277190 -1.000938 -0.119977
7.91633 10.05675 10.80713 -0.802584 0.156256 0.017273
4.92000 10.70828 11.02302 0.639937 0.003476 0.085879
-----------------------------------------------------------------------------------
total drift: -0.003933 -0.031387 0.004067
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.1198055575 eV
energy without entropy= -115.1314616696 energy(sigma->0) = -115.12369093
d Force = 0.6211756E-01[-0.273E-03, 0.125E+00] d Energy = 0.6212241E-01-0.486E-05
d Force =-0.1359047E+02[-0.124E+02,-0.148E+02] d Ewald =-0.1358892E+02-0.154E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5142405E-01 (-0.2378761E+01)
number of electron 54.0000032 magnetization -0.0000000
augmentation part 2.4739356 magnetization 0.0000000
free energy = -0.115171223431E+03 energy without entropy= -0.115182835240E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4494153E-01 (-0.5689650E-01)
number of electron 54.0000032 magnetization -0.0000000
augmentation part 2.4824843 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8458
0.8458
free energy = -0.115216164958E+03 energy without entropy= -0.115227781649E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1962298E-02 (-0.1207789E-02)
number of electron 54.0000032 magnetization -0.0000000
augmentation part 2.4795224 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5856
0.9643 2.2069
free energy = -0.115214202660E+03 energy without entropy= -0.115225817295E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 4) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1245111E-02 (-0.1478535E-02)
number of electron 54.0000032 magnetization -0.0000000
augmentation part 2.4742395 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3115
2.2079 0.8633 0.8633
free energy = -0.115215447771E+03 energy without entropy= -0.115227061808E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1266619E-04 (-0.3136896E-03)
number of electron 54.0000032 magnetization -0.0000000
augmentation part 2.4754838 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3342
2.4181 1.0484 1.0484 0.8218
free energy = -0.115215435105E+03 energy without entropy= -0.115227049557E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4029252E-05 (-0.8335129E-04)
number of electron 54.0000032 magnetization -0.0000000
augmentation part 2.4771960 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2284
2.3154 0.9443 0.9443 0.9689 0.9689
free energy = -0.115215439134E+03 energy without entropy= -0.115227053649E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1759846E-04 (-0.5110932E-05)
number of electron 54.0000032 magnetization -0.0000000
augmentation part 2.4770578 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4061
2.5301 1.9882 1.0418 0.8388 1.0188 1.0188
free energy = -0.115215456733E+03 energy without entropy= -0.115227071343E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6558179E-04 (-0.4667985E-05)
number of electron 54.0000032 magnetization -0.0000000
augmentation part 2.4771072 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3055
2.5266 1.8841 0.9808 0.9808 0.9725 0.9725 0.8213
free energy = -0.115215522315E+03 energy without entropy= -0.115227137098E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2147703E-04 (-0.6457251E-06)
number of electron 54.0000032 magnetization -0.0000000
augmentation part 2.4770234 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3596
2.5342 2.1733 1.0259 1.0259 1.1510 1.1510 0.9629 0.8523
free energy = -0.115215543792E+03 energy without entropy= -0.115227158392E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 10) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.3749772E-04 (-0.6324265E-06)
number of electron 54.0000032 magnetization -0.0000000
augmentation part 2.4770095 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2848
2.5795 2.0734 1.0438 1.0438 1.1212 1.1212 0.7949 0.8927 0.8927
free energy = -0.115215581289E+03 energy without entropy= -0.115227195752E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1746268E-04 (-0.1812858E-06)
number of electron 54.0000032 magnetization -0.0000000
augmentation part 2.4770414 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4073
2.7798 2.5157 1.0414 1.0414 1.3402 1.3402 1.1146 1.1146 0.8925 0.8925
free energy = -0.115215598752E+03 energy without entropy= -0.115227213258E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 12) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.5168029E-04 (-0.4355405E-06)
number of electron 54.0000032 magnetization -0.0000000
augmentation part 2.4770814 magnetization -0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4629
3.8028 2.5415 1.7701 1.0665 1.0665 1.0451 1.0451 0.9939 0.9939 0.9576
0.8084
free energy = -0.115215650432E+03 energy without entropy= -0.115227265011E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1822325E-04 (-0.1743105E-06)
number of electron 54.0000032 magnetization -0.0000000
augmentation part 2.4770665 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4511
4.1425 2.5273 1.8319 1.1016 1.1016 1.0015 1.0015 1.1070 1.1070 0.9059
0.8270 0.7581
free energy = -0.115215668656E+03 energy without entropy= -0.115227283207E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1330236E-04 (-0.9468654E-07)
number of electron 54.0000032 magnetization -0.0000000
augmentation part 2.4770406 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5470
5.0443 2.5117 2.0077 1.3687 1.3687 1.1407 1.1407 1.0843 1.0843 0.9292
0.9292 0.8296 0.6718
free energy = -0.115215681958E+03 energy without entropy= -0.115227296452E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1283904E-04 (-0.9576870E-07)
number of electron 54.0000032 magnetization -0.0000000
augmentation part 2.4770177 magnetization 0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5792
5.5957 2.6157 2.3215 1.4622 1.4622 1.1550 1.1550 1.0369 1.0369 0.9749
0.9749 0.8570 0.8570 0.6044
free energy = -0.115215694797E+03 energy without entropy= -0.115227309266E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 16) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4266591E-05 (-0.2951890E-07)
number of electron 54.0000032 magnetization -0.0000000
augmentation part 2.4770177 magnetization 0.0000004
free energy = -0.115215699063E+03 energy without entropy= -0.115227313557E+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 -94.3658 2 -58.5265 3 -58.7470 4 -59.5344 5 -59.4941
6 -59.5977 7 -42.1691 8 -42.1331 9 -42.0211 10 -41.6326
11 -41.6790 12 -41.6780 13 -41.5262 14 -41.6859 15 -41.6948
16 -41.7237 17 -41.6344 18 -41.7109 19 -80.4057 20 -80.0246
21 -80.1475
E-fermi : -5.8145 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 -25.2819 1.00000
2 -24.4458 1.00000
3 -24.3542 1.00000
4 -18.8654 1.00000
5 -17.0435 1.00000
6 -16.6027 1.00000
7 -16.4378 1.00000
8 -13.9924 1.00000
9 -13.0422 1.00000
10 -11.9143 1.00000
11 -11.7289 1.00000
12 -11.2996 1.00000
13 -10.7579 1.00000
14 -10.5557 1.00000
15 -10.4105 1.00000
16 -10.3648 1.00000
17 -10.0897 1.00000
18 -10.0860 1.00000
19 -9.4071 1.00000
20 -8.4749 1.00000
21 -7.4847 1.00000
22 -7.2588 1.00000
23 -7.0067 1.00000
24 -6.5657 1.00000
25 -6.5251 1.00000
26 -6.4795 1.00001
27 -5.9829 0.99998
28 -1.5588 -0.00000
29 -0.4866 0.00000
30 -0.4106 0.00000
31 -0.2220 0.00000
32 -0.1430 0.00000
33 -0.0699 0.00000
34 0.0924 0.00000
35 0.1086 0.00000
36 0.2535 0.00000
37 0.2902 0.00000
38 0.3158 0.00000
39 0.4181 0.00000
40 0.4625 0.00000
41 0.4642 0.00000
42 0.4694 0.00000
43 0.4805 0.00000
44 0.5162 0.00000
45 0.5548 0.00000
46 0.5904 0.00000
47 0.6153 0.00000
48 0.6541 0.00000
49 0.6667 0.00000
50 0.7048 0.00000
51 0.7134 0.00000
52 0.7711 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2819 1.00000
2 -24.4458 1.00000
3 -24.3542 1.00000
4 -18.8654 1.00000
5 -17.0435 1.00000
6 -16.6027 1.00000
7 -16.4378 1.00000
8 -13.9924 1.00000
9 -13.0422 1.00000
10 -11.9143 1.00000
11 -11.7289 1.00000
12 -11.2996 1.00000
13 -10.7579 1.00000
14 -10.5557 1.00000
15 -10.4105 1.00000
16 -10.3648 1.00000
17 -10.0897 1.00000
18 -10.0860 1.00000
19 -9.4071 1.00000
20 -8.4749 1.00000
21 -7.4847 1.00000
22 -7.2588 1.00000
23 -7.0067 1.00000
24 -6.5657 1.00000
25 -6.5251 1.00000
26 -6.4795 1.00001
27 -5.9829 0.99998
28 -1.5588 -0.00000
29 -0.4866 0.00000
30 -0.4106 0.00000
31 -0.2220 0.00000
32 -0.1430 0.00000
33 -0.0699 0.00000
34 0.0924 0.00000
35 0.1086 0.00000
36 0.2535 0.00000
37 0.2902 0.00000
38 0.3158 0.00000
39 0.4181 0.00000
40 0.4625 0.00000
41 0.4642 0.00000
42 0.4694 0.00000
43 0.4806 0.00000
44 0.5162 0.00000
45 0.5548 0.00000
46 0.5904 0.00000
47 0.6153 0.00000
48 0.6541 0.00000
49 0.6667 0.00000
50 0.7048 0.00000
51 0.7134 0.00000
52 0.7711 0.00000
--------------------------------------------------------------------------------------------------------
soft 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 -0.006 0.013 0.003 -0.010 0.024 0.006
27.466 38.337 -0.008 0.018 0.004 -0.014 0.034 0.008
-0.006 -0.008 4.353 0.003 0.001 8.122 0.006 0.001
0.013 0.018 0.003 4.353 0.000 0.006 8.122 0.000
0.003 0.004 0.001 0.000 4.349 0.001 0.000 8.115
-0.010 -0.014 8.122 0.006 0.001 15.163 0.010 0.002
0.024 0.034 0.006 8.122 0.000 0.010 15.164 0.000
0.006 0.008 0.001 0.000 8.115 0.002 0.000 15.151
pseudopotential strength for first ion, spin component: 2
19.681 27.466 -0.006 0.013 0.003 -0.010 0.024 0.006
27.466 38.337 -0.008 0.018 0.004 -0.014 0.034 0.008
-0.006 -0.008 4.353 0.003 0.001 8.122 0.006 0.001
0.013 0.018 0.003 4.353 0.000 0.006 8.122 0.000
0.003 0.004 0.001 0.000 4.349 0.001 0.000 8.115
-0.010 -0.014 8.122 0.006 0.001 15.163 0.010 0.002
0.024 0.034 0.006 8.122 0.000 0.010 15.164 0.000
0.006 0.008 0.001 0.000 8.115 0.002 0.000 15.151
total augmentation occupancy for first ion, spin component: 1
9.972 -5.023 -1.142 0.807 -0.396 0.468 -0.335 0.159
-5.023 2.723 0.776 -0.663 0.239 -0.301 0.244 -0.092
-1.142 0.776 5.584 -0.423 0.095 -1.791 0.080 -0.031
0.807 -0.663 -0.423 3.329 -0.247 0.080 -0.919 0.085
-0.396 0.239 0.095 -0.247 5.227 -0.032 0.085 -1.664
0.468 -0.301 -1.791 0.080 -0.032 0.599 -0.013 0.012
-0.335 0.244 0.080 -0.919 0.085 -0.013 0.267 -0.031
0.159 -0.092 -0.031 0.085 -1.664 0.012 -0.031 0.555
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
------------------------ 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 1420.30033 2268.91500 901.65061 33.58856 -466.37141 -360.80124
Hartree 1946.06836 2842.80680 1724.69016 6.79013 -367.36238 -290.56037
E(xc) -214.68156 -214.58896 -214.83725 0.13516 -0.22546 -0.02765
Local -3923.96974 -5683.24520 -3197.18311 -38.42796 828.28837 645.34205
n-local -88.13210 -93.15239 -98.52294 -0.48618 -4.11280 -3.54216
augment 13.57570 15.68254 16.08742 0.24187 0.78866 0.96015
Kinetic 834.15729 856.92282 863.77369 -0.31695 9.72794 9.22203
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.7375690 -5.7152418 -3.3972725 1.5246303 0.7329097 0.5928158
in kB -1.5671389 -0.7630692 -0.4535861 0.2035607 0.0978543 0.0791497
external PRESSURE = -0.9279314 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
-----------------------------------------------------------------------------------------------
-.124E+02 -.441E+01 0.447E+02 0.108E+02 0.483E+01 -.491E+02 0.167E+01 0.596E+00 0.446E+01 0.680E-04 -.906E-04 0.373E-03
0.236E+02 -.245E+01 0.183E+03 -.239E+02 -.789E+00 -.182E+03 0.873E+00 0.386E+01 -.138E+00 -.141E-04 -.555E-04 -.468E-04
-.707E+02 -.209E+03 0.327E+02 0.710E+02 0.209E+03 -.329E+02 -.622E+00 -.952E+00 -.229E+00 0.737E-04 0.121E-03 0.748E-04
0.121E+03 0.177E+03 -.918E+02 -.126E+03 -.180E+03 0.964E+02 0.447E+01 0.281E+01 -.432E+01 0.306E-03 0.214E-03 -.251E-03
-.225E+03 0.189E+02 0.529E+02 0.230E+03 -.190E+02 -.564E+02 -.555E+01 -.400E+00 0.335E+01 -.521E-03 -.985E-04 0.416E-03
0.194E+03 -.128E+03 0.532E+01 -.199E+03 0.132E+03 -.713E+01 0.470E+01 -.412E+01 0.182E+01 0.448E-03 -.354E-03 0.244E-03
0.198E+02 -.115E+02 0.853E+02 -.218E+02 0.118E+02 -.912E+02 0.170E+01 -.754E+00 0.550E+01 -.137E-04 0.853E-05 -.822E-04
-.137E+02 -.751E+02 0.363E+02 0.142E+02 0.801E+02 -.392E+02 -.496E+00 -.491E+01 0.290E+01 0.872E-05 0.583E-04 -.420E-04
-.315E+02 -.460E+02 -.523E+02 0.336E+02 0.461E+02 0.581E+02 -.182E+01 0.301E+00 -.557E+01 0.150E-04 -.286E-04 0.514E-04
-.906E+01 0.783E+02 -.322E+02 0.112E+02 -.826E+02 0.338E+02 -.187E+01 0.473E+01 -.185E+01 0.438E-04 0.616E-05 -.376E-04
0.343E+02 0.151E+01 -.728E+02 -.357E+02 0.164E+01 0.772E+02 0.132E+01 -.316E+01 -.452E+01 0.399E-04 0.576E-04 -.400E-04
0.709E+02 0.428E+02 0.207E+02 -.753E+02 -.439E+02 -.233E+02 0.466E+01 0.145E+01 0.243E+01 0.222E-04 0.159E-04 -.376E-04
-.592E+02 0.609E+02 0.497E+01 0.612E+02 -.656E+02 -.465E+01 -.232E+01 0.484E+01 -.165E-01 0.277E-04 -.105E-03 0.140E-04
-.328E+02 -.469E+01 0.728E+02 0.319E+02 0.594E+01 -.780E+02 0.840E+00 -.996E+00 0.539E+01 -.238E-04 -.853E-05 -.824E-04
-.756E+02 -.370E+02 -.183E+02 0.789E+02 0.404E+02 0.202E+02 -.389E+01 -.338E+01 -.183E+01 0.478E-04 0.419E-04 0.516E-04
0.852E+02 0.139E+02 0.118E+01 -.898E+02 -.167E+02 -.110E+01 0.481E+01 0.264E+01 0.128E+00 -.323E-04 -.411E-04 0.794E-05
0.342E+02 -.657E+02 -.425E+02 -.346E+02 0.694E+02 0.456E+02 0.704E+00 -.416E+01 -.329E+01 0.133E-04 0.324E-04 0.374E-04
0.330E+02 -.431E+02 0.585E+02 -.321E+02 0.449E+02 -.631E+02 -.398E+00 -.205E+01 0.498E+01 0.150E-04 0.242E-04 -.604E-04
-.358E+02 0.226E+03 0.125E+03 0.545E+02 -.242E+03 -.146E+03 -.188E+02 0.151E+02 0.206E+02 0.133E-03 -.846E-04 -.144E-03
-.148E+03 0.193E+02 -.195E+03 0.145E+03 -.207E+02 0.226E+03 0.191E+01 0.147E+01 -.311E+02 -.373E-03 0.222E-03 0.797E-03
0.107E+03 -.379E+02 -.190E+03 -.105E+03 0.248E+02 0.216E+03 -.163E+01 0.131E+02 -.258E+02 0.376E-03 -.161E-03 0.541E-03
-----------------------------------------------------------------------------------------------
0.975E+01 -.261E+02 0.270E+02 0.568E-13 -.426E-13 0.000E+00 -.975E+01 0.261E+02 -.270E+02 0.660E-03 -.225E-03 0.178E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.29014 10.06948 10.23227 0.129899 1.015332 0.099048
6.44156 11.34991 8.84828 0.576010 0.629860 0.443839
6.98215 12.47487 9.38683 -0.368472 -0.807062 -0.425650
4.98010 7.80587 11.10089 -0.259670 -0.350967 0.288649
9.12742 10.06470 10.04644 -0.229350 -0.553332 -0.119722
3.88592 11.60836 10.61160 -0.035151 0.150396 0.009282
6.11439 11.46867 7.82470 -0.304631 -0.511879 -0.417431
7.07725 13.41024 8.83540 0.029766 0.106914 -0.042069
7.31753 12.43372 10.41954 0.233294 0.415535 0.185261
5.38677 6.83706 11.47251 0.308339 0.453122 -0.277927
4.72930 8.41925 11.98086 -0.050036 -0.006940 -0.104268
4.03620 7.52600 10.58813 0.237313 0.372400 -0.189043
9.59909 9.05305 10.06189 -0.397958 0.205112 0.296489
8.94807 10.27024 8.97470 -0.084833 0.261271 0.186798
9.90061 10.76434 10.42950 -0.566641 0.046127 0.095947
2.92154 11.06269 10.59323 0.249852 -0.173793 0.210970
3.75107 12.47582 11.30595 0.336753 -0.478520 -0.198786
3.98989 12.02115 9.58145 0.436266 -0.196438 0.361210
5.91437 8.48352 10.25239 -0.135993 -0.747800 -0.266109
7.90272 10.08520 10.82712 -0.599137 0.079230 -0.153110
4.94571 10.73120 11.04732 0.494381 0.091432 0.016622
-----------------------------------------------------------------------------------
total drift: -0.001025 -0.014584 -0.014188
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.2156990635 eV
energy without entropy= -115.2273135570 energy(sigma->0) = -115.21957056
d Force = 0.9575064E-01[ 0.828E-01, 0.109E+00] d Energy = 0.9589351E-01-0.143E-03
d Force =-0.8715939E+01[-0.832E+01,-0.912E+01] d Ewald =-0.8714788E+01-0.115E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.095894 1 .order -0.095751 -0.108693 -0.082808
(g-gl).g = 0.531E+00 g.g = 0.571E+00 gl.gl = 0.615E+00
g(Force) = 0.571E+00 g(Stress)= 0.000E+00 ortho =-0.935E-03
gamma = 0.86345
trial = 0.19049
opt step = 0.76197 (harmonic = 0.79989) maximal distance =0.11377594
next E = -115.348010 (d E = -0.22820)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.4237407E+00 (-0.2100197E+02)
number of electron 54.0000039 magnetization -0.0000000
augmentation part 2.4430726 magnetization 0.0000002
free energy = -0.114791954092E+03 energy without entropy= -0.114803557726E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.6022562E+00 (-0.7569009E+00)
number of electron 54.0000040 magnetization -0.0000000
augmentation part 2.5029883 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7193
0.7193
free energy = -0.115394210306E+03 energy without entropy= -0.115405826083E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.5210381E-01 (-0.2100764E-01)
number of electron 54.0000039 magnetization -0.0000000
augmentation part 2.4838515 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4526
0.9309 1.9742
free energy = -0.115342106500E+03 energy without entropy= -0.115353714198E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1451967E-02 (-0.3478117E-01)
number of electron 54.0000039 magnetization -0.0000000
augmentation part 2.4454884 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1940
2.0554 0.7634 0.7634
free energy = -0.115343558468E+03 energy without entropy= -0.115355170168E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.4357882E-02 (-0.5381321E-02)
number of electron 54.0000039 magnetization -0.0000000
augmentation part 2.4531270 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2715
2.3623 0.8169 0.9535 0.9535
free energy = -0.115339200586E+03 energy without entropy= -0.115350810119E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1662863E-02 (-0.2535074E-02)
number of electron 54.0000039 magnetization -0.0000000
augmentation part 2.4629894 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2049
2.2808 0.9366 0.9366 0.9353 0.9353
free energy = -0.115337537723E+03 energy without entropy= -0.115349145428E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 7) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.2557939E-03 (-0.1916886E-03)
number of electron 54.0000039 magnetization 0.0000000
augmentation part 2.4642513 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3351
2.4136 1.8837 0.9606 0.9606 0.9645 0.8275
free energy = -0.115337793517E+03 energy without entropy= -0.115349401849E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3840816E-03 (-0.5675435E-04)
number of electron 54.0000039 magnetization 0.0000000
augmentation part 2.4653743 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2600
2.4042 1.7372 0.9715 0.9715 0.9644 0.9644 0.8071
free energy = -0.115338177598E+03 energy without entropy= -0.115349786731E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 9) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1110229E-03 (-0.3007601E-04)
number of electron 54.0000039 magnetization 0.0000000
augmentation part 2.4640408 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2938
2.5069 1.9216 1.0276 0.8177 1.0093 1.0093 1.0290 1.0290
free energy = -0.115338288621E+03 energy without entropy= -0.115349897583E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 10) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1856289E-03 (-0.4850294E-05)
number of electron 54.0000039 magnetization 0.0000000
augmentation part 2.4641552 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2875
2.5727 1.9946 1.0124 1.0124 1.0911 1.0911 1.0012 1.0012 0.8109
free energy = -0.115338474250E+03 energy without entropy= -0.115350083094E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1755039E-03 (-0.1337821E-05)
number of electron 54.0000039 magnetization 0.0000000
augmentation part 2.4641201 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4243
3.0548 2.4747 1.7253 1.0084 1.0084 1.0675 1.0675 1.0082 1.0082 0.8200
free energy = -0.115338649754E+03 energy without entropy= -0.115350258685E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 12) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2995592E-03 (-0.4015898E-05)
number of electron 54.0000039 magnetization 0.0000000
augmentation part 2.4641150 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4661
3.7361 2.4875 1.6868 1.0209 1.0209 1.0529 1.0529 1.1520 1.1520 0.8077
0.9572
free energy = -0.115338949313E+03 energy without entropy= -0.115350558374E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 13) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1182777E-03 (-0.9348808E-06)
number of electron 54.0000039 magnetization 0.0000000
augmentation part 2.4641471 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5789
4.9604 2.5245 1.7866 1.7866 1.0120 1.0120 1.0568 1.0568 1.0215 1.0215
0.8176 0.8909
free energy = -0.115339067591E+03 energy without entropy= -0.115350676648E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 14) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.7452330E-04 (-0.3877104E-06)
number of electron 54.0000039 magnetization 0.0000000
augmentation part 2.4641267 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5982
5.5998 2.5757 2.0891 1.0129 1.0129 1.0450 1.0450 1.3097 1.3097 0.8159
0.9079 1.0264 1.0264
free energy = -0.115339142114E+03 energy without entropy= -0.115350751180E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 15) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3278595E-04 (-0.2370195E-06)
number of electron 54.0000039 magnetization 0.0000001
augmentation part 2.4640888 magnetization -0.0000005
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6232
6.0036 2.6271 2.1877 1.5749 1.3540 1.3540 1.0123 1.0123 1.0501 1.0501
1.0258 0.9461 0.8185 0.7085
free energy = -0.115339174900E+03 energy without entropy= -0.115350784009E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 16) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.3489917E-04 (-0.1471103E-06)
number of electron 54.0000039 magnetization 0.0000002
augmentation part 2.4640973 magnetization -0.0000005
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7085
6.7853 3.2068 2.5211 1.9576 1.3664 1.3664 1.0109 1.0109 1.0438 1.0438
0.9723 0.9723 0.8115 0.9105 0.6483
free energy = -0.115339209799E+03 energy without entropy= -0.115350818921E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 17) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1703998E-04 (-0.8929868E-07)
number of electron 54.0000039 magnetization 0.0000002
augmentation part 2.4641045 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6773
7.0222 3.3715 2.5381 1.8696 1.0151 1.0151 1.1209 1.1209 1.0976 1.0976
1.1893 1.1893 0.9548 0.8074 0.8074 0.6195
free energy = -0.115339226839E+03 energy without entropy= -0.115350835943E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 18) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4626227E-05 (-0.3420024E-07)
number of electron 54.0000039 magnetization 0.0000002
augmentation part 2.4641045 magnetization -0.0000000
free energy = -0.115339231466E+03 energy without entropy= -0.115350840557E+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 -94.2469 2 -58.5720 3 -58.7970 4 -59.4765 5 -59.5233
6 -59.6093 7 -42.0629 8 -42.4110 9 -41.9526 10 -41.6955
11 -41.6081 12 -41.5426 13 -41.8273 14 -41.8279 15 -41.5781
16 -41.6697 17 -41.8308 18 -41.8562 19 -80.3285 20 -79.9311
21 -80.0929
E-fermi : -5.7975 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 -25.2049 1.00000
2 -24.3716 1.00000
3 -24.1173 1.00000
4 -18.9946 1.00000
5 -16.9906 1.00000
6 -16.5902 1.00000
7 -16.4639 1.00000
8 -14.0567 1.00000
9 -12.9561 1.00000
10 -11.9829 1.00000
11 -11.5921 1.00000
12 -11.2058 1.00000
13 -10.7681 1.00000
14 -10.5566 1.00000
15 -10.3813 1.00000
16 -10.2796 1.00000
17 -10.1471 1.00000
18 -10.1137 1.00000
19 -9.3729 1.00000
20 -8.5745 1.00000
21 -7.4966 1.00000
22 -7.2862 1.00000
23 -7.0177 1.00000
24 -6.6455 1.00000
25 -6.5875 1.00000
26 -6.4655 1.00001
27 -5.9658 0.99999
28 -1.6801 -0.00000
29 -0.4861 -0.00000
30 -0.2965 0.00000
31 -0.2200 0.00000
32 -0.1310 0.00000
33 -0.0325 0.00000
34 0.0913 0.00000
35 0.1089 0.00000
36 0.2540 0.00000
37 0.2817 0.00000
38 0.3182 0.00000
39 0.4098 0.00000
40 0.4576 0.00000
41 0.4588 0.00000
42 0.4671 0.00000
43 0.4761 0.00000
44 0.5117 0.00000
45 0.5465 0.00000
46 0.5827 0.00000
47 0.6178 0.00000
48 0.6517 0.00000
49 0.6671 0.00000
50 0.6960 0.00000
51 0.7102 0.00000
52 0.7745 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2049 1.00000
2 -24.3716 1.00000
3 -24.1173 1.00000
4 -18.9946 1.00000
5 -16.9906 1.00000
6 -16.5902 1.00000
7 -16.4639 1.00000
8 -14.0567 1.00000
9 -12.9561 1.00000
10 -11.9829 1.00000
11 -11.5921 1.00000
12 -11.2058 1.00000
13 -10.7681 1.00000
14 -10.5566 1.00000
15 -10.3813 1.00000
16 -10.2796 1.00000
17 -10.1471 1.00000
18 -10.1137 1.00000
19 -9.3729 1.00000
20 -8.5745 1.00000
21 -7.4966 1.00000
22 -7.2862 1.00000
23 -7.0177 1.00000
24 -6.6455 1.00000
25 -6.5875 1.00000
26 -6.4655 1.00001
27 -5.9658 0.99999
28 -1.6801 -0.00000
29 -0.4861 -0.00000
30 -0.2965 0.00000
31 -0.2201 0.00000
32 -0.1311 0.00000
33 -0.0325 0.00000
34 0.0913 0.00000
35 0.1089 0.00000
36 0.2540 0.00000
37 0.2818 0.00000
38 0.3182 0.00000
39 0.4098 0.00000
40 0.4576 0.00000
41 0.4589 0.00000
42 0.4671 0.00000
43 0.4761 0.00000
44 0.5117 0.00000
45 0.5465 0.00000
46 0.5827 0.00000
47 0.6178 0.00000
48 0.6517 0.00000
49 0.6671 0.00000
50 0.6961 0.00000
51 0.7102 0.00000
52 0.7746 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.672 27.454 -0.006 0.007 0.003 -0.012 0.014 0.005
27.454 38.320 -0.009 0.010 0.004 -0.016 0.020 0.007
-0.006 -0.009 4.353 0.002 0.000 8.122 0.005 0.001
0.007 0.010 0.002 4.354 -0.000 0.005 8.123 -0.000
0.003 0.004 0.000 -0.000 4.350 0.001 -0.000 8.117
-0.012 -0.016 8.122 0.005 0.001 15.163 0.008 0.001
0.014 0.020 0.005 8.123 -0.000 0.008 15.165 -0.000
0.005 0.007 0.001 -0.000 8.117 0.001 -0.000 15.153
pseudopotential strength for first ion, spin component: 2
19.672 27.454 -0.006 0.007 0.003 -0.012 0.014 0.005
27.454 38.320 -0.009 0.010 0.004 -0.016 0.020 0.007
-0.006 -0.009 4.353 0.002 0.000 8.122 0.005 0.001
0.007 0.010 0.002 4.354 -0.000 0.005 8.123 -0.000
0.003 0.004 0.000 -0.000 4.350 0.001 -0.000 8.117
-0.012 -0.016 8.122 0.005 0.001 15.163 0.008 0.001
0.014 0.020 0.005 8.123 -0.000 0.008 15.165 -0.000
0.005 0.007 0.001 -0.000 8.117 0.001 -0.000 15.153
total augmentation occupancy for first ion, spin component: 1
10.090 -5.075 -0.673 0.794 -0.370 0.287 -0.345 0.148
-5.075 2.742 0.507 -0.655 0.224 -0.199 0.250 -0.085
-0.673 0.507 5.522 -0.356 0.094 -1.768 0.052 -0.033
0.794 -0.655 -0.356 3.741 -0.260 0.054 -1.062 0.090
-0.370 0.224 0.094 -0.260 5.068 -0.033 0.090 -1.600
0.287 -0.199 -1.768 0.054 -0.033 0.589 -0.001 0.012
-0.345 0.250 0.052 -1.062 0.090 -0.001 0.316 -0.032
0.148 -0.085 -0.033 0.090 -1.600 0.012 -0.032 0.531
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1369.78954 2269.38324 973.14144 33.84598 -434.42834 -344.42662
Hartree 1917.65326 2840.53780 1777.54506 8.04535 -340.37390 -277.56105
E(xc) -214.79704 -214.60141 -214.86128 0.16310 -0.20375 -0.00417
Local -3848.03563 -5679.98595 -3320.75621 -41.01475 769.03842 615.94893
n-local -87.70126 -93.13445 -97.08023 -0.89427 -3.93810 -3.47315
augment 13.56923 15.61503 15.77430 0.32696 0.69420 0.91174
Kinetic 836.43971 856.26598 862.69688 0.54770 8.96341 8.60184
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.1380306 -4.9756040 -2.5958864 1.0200761 -0.2480627 -0.0024826
in kB -1.6206065 -0.6643167 -0.3465892 0.1361952 -0.0331200 -0.0003315
external PRESSURE = -0.8771708 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
-----------------------------------------------------------------------------------------------
-.863E+01 0.805E+01 0.524E+02 0.723E+01 -.631E+01 -.556E+02 0.154E+01 -.169E+01 0.432E+01 0.102E-04 0.492E-04 0.338E-05
0.258E+02 -.488E+00 0.189E+03 -.263E+02 -.247E+01 -.189E+03 0.825E+00 0.411E+01 -.727E+00 0.262E-04 0.174E-03 -.972E-04
-.709E+02 -.212E+03 0.399E+02 0.712E+02 0.212E+03 -.395E+02 -.624E+00 -.143E+01 -.740E-01 -.703E-04 -.362E-04 -.115E-03
0.120E+03 0.180E+03 -.946E+02 -.125E+03 -.183E+03 0.993E+02 0.397E+01 0.312E+01 -.462E+01 -.398E-04 0.240E-04 0.704E-04
-.222E+03 0.287E+02 0.489E+02 0.227E+03 -.287E+02 -.519E+02 -.533E+01 0.842E+00 0.352E+01 -.136E-04 -.366E-04 0.111E-03
0.198E+03 -.121E+03 0.454E+01 -.203E+03 0.124E+03 -.627E+01 0.480E+01 -.413E+01 0.183E+01 -.294E-04 -.116E-03 0.542E-04
0.194E+02 -.110E+02 0.851E+02 -.211E+02 0.111E+02 -.902E+02 0.156E+01 -.741E+00 0.525E+01 0.139E-04 0.121E-04 0.127E-04
-.153E+02 -.758E+02 0.378E+02 0.161E+02 0.816E+02 -.413E+02 -.691E+00 -.517E+01 0.309E+01 -.148E-04 -.261E-04 -.716E-05
-.317E+02 -.472E+02 -.508E+02 0.337E+02 0.473E+02 0.564E+02 -.173E+01 0.492E+00 -.553E+01 -.157E-04 -.340E-05 -.242E-04
-.109E+02 0.795E+02 -.310E+02 0.134E+02 -.842E+02 0.327E+02 -.208E+01 0.490E+01 -.176E+01 -.563E-05 0.231E-04 -.116E-04
0.341E+02 0.207E+01 -.724E+02 -.355E+02 0.970E+00 0.768E+02 0.129E+01 -.318E+01 -.447E+01 0.497E-05 -.148E-05 -.360E-04
0.708E+02 0.431E+02 0.199E+02 -.750E+02 -.442E+02 -.222E+02 0.457E+01 0.144E+01 0.233E+01 0.212E-04 0.172E-04 0.146E-04
-.577E+02 0.633E+02 0.312E+01 0.597E+02 -.689E+02 -.265E+01 -.228E+01 0.525E+01 -.179E+00 -.619E-05 0.460E-04 0.439E-05
-.326E+02 -.446E+01 0.726E+02 0.316E+02 0.575E+01 -.781E+02 0.101E+01 -.117E+01 0.546E+01 0.198E-04 -.149E-04 0.519E-04
-.757E+02 -.352E+02 -.163E+02 0.785E+02 0.380E+02 0.178E+02 -.372E+01 -.321E+01 -.159E+01 -.389E-04 -.497E-04 -.131E-04
0.837E+02 0.170E+02 0.689E+00 -.877E+02 -.197E+02 -.547E+00 0.448E+01 0.286E+01 0.103E+00 0.281E-04 0.258E-05 0.107E-04
0.363E+02 -.669E+02 -.412E+02 -.370E+02 0.711E+02 0.447E+02 0.832E+00 -.444E+01 -.331E+01 -.390E-05 -.201E-04 -.103E-04
0.340E+02 -.417E+02 0.594E+02 -.331E+02 0.436E+02 -.645E+02 -.444E+00 -.196E+01 0.519E+01 -.270E-05 -.624E-05 0.151E-04
-.310E+02 0.219E+03 0.137E+03 0.488E+02 -.233E+03 -.160E+03 -.176E+02 0.137E+02 0.224E+02 -.899E-05 -.267E-03 0.393E-03
-.155E+03 0.750E+01 -.204E+03 0.154E+03 -.433E+01 0.236E+03 0.902E+00 -.341E+01 -.322E+02 0.585E-03 -.211E-03 -.105E-03
0.101E+03 -.482E+02 -.209E+03 -.972E+02 0.397E+02 0.238E+03 -.373E+01 0.876E+01 -.290E+02 -.650E-03 0.460E-04 -.309E-03
-----------------------------------------------------------------------------------------------
0.124E+02 -.150E+02 0.300E+02 -.142E-13 -.568E-13 -.853E-13 -.124E+02 0.150E+02 -.300E+02 -.191E-03 -.394E-03 0.130E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.27812 10.10567 10.21509 0.145390 0.059339 1.129879
6.42505 11.33010 8.84129 0.345441 1.147304 -0.924597
6.96725 12.46446 9.35405 -0.275112 -1.449779 0.334481
5.00495 7.80933 11.06913 -0.769490 -0.089578 0.161292
9.09979 10.04028 10.07263 -0.568684 0.755962 0.617517
3.90832 11.61984 10.63945 0.039211 -0.795613 0.105216
6.10334 11.45028 7.79721 -0.152906 -0.665085 0.125195
7.08747 13.37631 8.80773 0.066281 0.673579 -0.408003
7.29197 12.39675 10.39410 0.243219 0.624440 0.045339
5.43314 6.85305 11.40962 0.392487 0.156608 -0.058428
4.75796 8.42868 11.94910 -0.036534 -0.141200 -0.066647
4.04924 7.52077 10.56576 0.362177 0.366790 -0.025830
9.52375 9.03278 10.11624 -0.224862 -0.322219 0.295175
8.89549 10.26390 9.01711 -0.040067 0.126766 -0.053660
9.90416 10.75169 10.43206 -0.927729 -0.414368 -0.054355
2.96894 11.00936 10.62551 0.517179 0.151668 0.246917
3.75198 12.49072 11.29810 0.203373 -0.198367 0.101297
4.01651 11.99816 9.60789 0.421345 -0.087435 0.094626
5.88965 8.50271 10.20161 0.259791 0.013048 -0.664345
7.86190 10.17053 10.88710 0.006469 -0.241473 -0.719813
5.02282 10.79998 11.12022 -0.006980 0.329612 -0.281256
-----------------------------------------------------------------------------------
total drift: -0.019907 0.027423 -0.039156
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.3392314656 eV
energy without entropy= -115.3508405566 energy(sigma->0) = -115.34310116
d Force = 0.1189580E+00[-0.105E-01, 0.248E+00] d Energy = 0.1235324E+00-0.457E-02
d Force =-0.2148838E+02[-0.180E+02,-0.249E+02] d Ewald =-0.2144828E+02-0.401E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3528132E-01 (-0.4536928E+01)
number of electron 53.9999983 magnetization 0.0000002
augmentation part 2.4545224 magnetization -0.0000002
free energy = -0.115374508161E+03 energy without entropy= -0.115386115747E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9071930E-01 (-0.1202367E+00)
number of electron 53.9999983 magnetization 0.0000002
augmentation part 2.4743613 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8091
0.8091
free energy = -0.115465227464E+03 energy without entropy= -0.115476834144E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.6873104E-02 (-0.3252248E-02)
number of electron 53.9999983 magnetization 0.0000002
augmentation part 2.4679751 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5572
0.9347 2.1798
free energy = -0.115458354360E+03 energy without entropy= -0.115469962778E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 4) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2548845E-02 (-0.4417693E-02)
number of electron 53.9999983 magnetization 0.0000002
augmentation part 2.4568288 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2913
2.1613 0.8563 0.8563
free energy = -0.115460903205E+03 energy without entropy= -0.115472514912E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.6074958E-03 (-0.8624494E-03)
number of electron 53.9999983 magnetization 0.0000002
augmentation part 2.4600093 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3147
2.3954 1.0267 1.0267 0.8100
free energy = -0.115460295710E+03 energy without entropy= -0.115471905727E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 6) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2188786E-05 (-0.2766241E-03)
number of electron 53.9999983 magnetization 0.0000001
augmentation part 2.4628774 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2100
2.3201 0.9088 0.9088 0.9562 0.9562
free energy = -0.115460297898E+03 energy without entropy= -0.115471906924E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7935517E-05 (-0.1375872E-04)
number of electron 53.9999983 magnetization 0.0000001
augmentation part 2.4626305 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3659
2.4476 1.8290 1.0200 1.0200 0.8126 1.0661
free energy = -0.115460305834E+03 energy without entropy= -0.115471915196E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5890891E-04 (-0.1078889E-04)
number of electron 53.9999983 magnetization 0.0000001
augmentation part 2.4628122 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2682
2.4458 1.8591 0.9857 0.9857 0.9095 0.8458 0.8458
free energy = -0.115460364743E+03 energy without entropy= -0.115471974517E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 9) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1958798E-04 (-0.1448692E-05)
number of electron 53.9999983 magnetization 0.0000001
augmentation part 2.4626739 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2993
2.4985 1.9411 0.9787 0.9787 1.0830 1.0830 1.0048 0.8266
free energy = -0.115460384331E+03 energy without entropy= -0.115471993984E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3108983E-04 (-0.1306939E-05)
number of electron 53.9999983 magnetization 0.0000001
augmentation part 2.4625852 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2590
2.5409 1.7221 1.4030 1.0194 1.0194 0.9618 0.8275 0.9185 0.9185
free energy = -0.115460415421E+03 energy without entropy= -0.115472024943E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2049746E-04 (-0.3996012E-06)
number of electron 53.9999983 magnetization 0.0000001
augmentation part 2.4626637 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3355
2.5578 2.3973 1.0077 1.0077 1.2925 1.2925 1.0231 1.0231 0.8767 0.8767
free energy = -0.115460435918E+03 energy without entropy= -0.115472045451E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 12) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.4370376E-04 (-0.3818509E-06)
number of electron 53.9999983 magnetization 0.0000001
augmentation part 2.4627225 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4192
3.3194 2.5598 1.5300 1.5300 1.0340 1.0340 0.9639 0.9639 0.8232 0.9265
0.9265
free energy = -0.115460479622E+03 energy without entropy= -0.115472089189E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3181976E-04 (-0.2680661E-06)
number of electron 53.9999983 magnetization 0.0000000
augmentation part 2.4627409 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4448
3.8340 2.5725 1.6694 1.4741 1.0429 1.0429 1.0040 1.0040 1.0314 1.0314
0.8152 0.8152
free energy = -0.115460511442E+03 energy without entropy= -0.115472121064E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 14) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2183727E-04 (-0.2170088E-06)
number of electron 53.9999983 magnetization -0.0000000
augmentation part 2.4626995 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4856
4.4535 2.5598 2.0196 1.3924 1.3924 1.0434 1.0434 1.0263 1.0263 0.9677
0.8177 0.8177 0.7528
free energy = -0.115460533279E+03 energy without entropy= -0.115472142933E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1090104E-04 (-0.9041306E-07)
number of electron 53.9999983 magnetization -0.0000001
augmentation part 2.4626854 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5694
5.1190 2.4317 2.4317 1.7508 1.7508 1.0387 1.0387 1.0235 1.0235 0.9936
0.9936 0.8933 0.8659 0.6163
free energy = -0.115460544180E+03 energy without entropy= -0.115472153827E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 16) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.9390429E-05 (-0.5490293E-07)
number of electron 53.9999983 magnetization -0.0000001
augmentation part 2.4626854 magnetization 0.0000000
free energy = -0.115460553570E+03 energy without entropy= -0.115472163203E+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 -94.1905 2 -58.5199 3 -58.7609 4 -59.4679 5 -59.5337
6 -59.6177 7 -42.0842 8 -42.1954 9 -41.9416 10 -41.7384
11 -41.6759 12 -41.6335 13 -41.8139 14 -41.8188 15 -41.6260
16 -41.7377 17 -41.8617 18 -41.8783 19 -80.2654 20 -79.9418
21 -80.1124
E-fermi : -5.8144 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 -25.1182 1.00000
2 -24.3866 1.00000
3 -24.1316 1.00000
4 -19.0983 1.00000
5 -16.9906 1.00000
6 -16.6105 1.00000
7 -16.4747 1.00000
8 -13.9670 1.00000
9 -12.9503 1.00000
10 -11.9354 1.00000
11 -11.5607 1.00000
12 -11.1946 1.00000
13 -10.7708 1.00000
14 -10.5672 1.00000
15 -10.4005 1.00000
16 -10.2923 1.00000
17 -10.1835 1.00000
18 -10.1522 1.00000
19 -9.4409 1.00000
20 -8.4713 1.00000
21 -7.5005 1.00000
22 -7.3211 1.00000
23 -7.0495 1.00000
24 -6.6958 1.00000
25 -6.6048 1.00000
26 -6.4811 1.00001
27 -5.9828 0.99999
28 -1.5636 -0.00000
29 -0.4802 0.00000
30 -0.2732 0.00000
31 -0.2135 0.00000
32 -0.1068 0.00000
33 -0.0114 0.00000
34 0.0972 0.00000
35 0.1179 0.00000
36 0.2660 0.00000
37 0.2936 0.00000
38 0.3232 0.00000
39 0.4130 0.00000
40 0.4579 0.00000
41 0.4659 0.00000
42 0.4745 0.00000
43 0.4864 0.00000
44 0.5187 0.00000
45 0.5598 0.00000
46 0.5903 0.00000
47 0.6293 0.00000
48 0.6667 0.00000
49 0.6803 0.00000
50 0.6996 0.00000
51 0.7306 0.00000
52 0.7858 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1182 1.00000
2 -24.3866 1.00000
3 -24.1316 1.00000
4 -19.0983 1.00000
5 -16.9906 1.00000
6 -16.6105 1.00000
7 -16.4747 1.00000
8 -13.9670 1.00000
9 -12.9503 1.00000
10 -11.9354 1.00000
11 -11.5607 1.00000
12 -11.1946 1.00000
13 -10.7708 1.00000
14 -10.5672 1.00000
15 -10.4005 1.00000
16 -10.2923 1.00000
17 -10.1835 1.00000
18 -10.1522 1.00000
19 -9.4409 1.00000
20 -8.4713 1.00000
21 -7.5005 1.00000
22 -7.3211 1.00000
23 -7.0495 1.00000
24 -6.6958 1.00000
25 -6.6048 1.00000
26 -6.4811 1.00001
27 -5.9828 0.99999
28 -1.5636 -0.00000
29 -0.4801 0.00000
30 -0.2732 0.00000
31 -0.2135 0.00000
32 -0.1068 0.00000
33 -0.0114 0.00000
34 0.0972 0.00000
35 0.1179 0.00000
36 0.2660 0.00000
37 0.2936 0.00000
38 0.3232 0.00000
39 0.4130 0.00000
40 0.4579 0.00000
41 0.4659 0.00000
42 0.4745 0.00000
43 0.4864 0.00000
44 0.5187 0.00000
45 0.5598 0.00000
46 0.5904 0.00000
47 0.6294 0.00000
48 0.6668 0.00000
49 0.6804 0.00000
50 0.6996 0.00000
51 0.7306 0.00000
52 0.7858 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.667 27.447 -0.006 0.008 0.002 -0.011 0.014 0.005
27.447 38.309 -0.008 0.011 0.003 -0.015 0.020 0.006
-0.006 -0.008 4.353 0.002 0.000 8.121 0.004 0.001
0.008 0.011 0.002 4.353 -0.000 0.004 8.122 -0.000
0.002 0.003 0.000 -0.000 4.350 0.001 -0.000 8.117
-0.011 -0.015 8.121 0.004 0.001 15.161 0.008 0.001
0.014 0.020 0.004 8.122 -0.000 0.008 15.163 -0.001
0.005 0.006 0.001 -0.000 8.117 0.001 -0.001 15.153
pseudopotential strength for first ion, spin component: 2
19.667 27.447 -0.006 0.008 0.002 -0.011 0.014 0.005
27.447 38.309 -0.008 0.011 0.003 -0.015 0.020 0.006
-0.006 -0.008 4.353 0.002 0.000 8.121 0.004 0.001
0.008 0.011 0.002 4.353 -0.000 0.004 8.122 -0.000
0.002 0.003 0.000 -0.000 4.350 0.001 -0.000 8.117
-0.011 -0.015 8.121 0.004 0.001 15.161 0.008 0.001
0.014 0.020 0.004 8.122 -0.000 0.008 15.163 -0.001
0.005 0.006 0.001 -0.000 8.117 0.001 -0.001 15.153
total augmentation occupancy for first ion, spin component: 1
10.125 -5.100 -0.520 0.884 -0.310 0.224 -0.378 0.124
-5.100 2.762 0.410 -0.707 0.185 -0.160 0.268 -0.071
-0.520 0.410 5.438 -0.216 0.067 -1.738 0.002 -0.023
0.884 -0.707 -0.216 3.847 -0.240 0.003 -1.100 0.083
-0.310 0.185 0.067 -0.240 5.095 -0.024 0.083 -1.610
0.224 -0.160 -1.738 0.003 -0.024 0.579 0.017 0.008
-0.378 0.268 0.002 -1.100 0.083 0.017 0.331 -0.030
0.124 -0.071 -0.023 0.083 -1.610 0.008 -0.030 0.535
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
------------------------ 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 1359.12853 2263.42125 1004.98132 35.26904 -410.54191 -332.37004
Hartree 1908.79422 2838.34649 1803.73840 8.94761 -327.20671 -270.97206
E(xc) -214.93010 -214.70512 -214.96055 0.17301 -0.18894 0.01296
Local -3828.32729 -5671.88295 -3378.83401 -43.03742 733.87962 598.31367
n-local -87.57470 -93.42185 -96.77986 -1.08931 -3.60781 -3.41696
augment 13.52320 15.58035 15.68076 0.34420 0.59944 0.87680
Kinetic 837.24505 857.31292 862.79149 0.83715 7.54649 7.90944
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.1969468 -4.4047641 -2.4382918 1.4442786 0.4801868 0.3538089
in kB -1.4949579 -0.5881011 -0.3255480 0.1928325 0.0641120 0.0472387
external PRESSURE = -0.8028690 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
-----------------------------------------------------------------------------------------------
-.599E+01 0.126E+02 0.530E+02 0.472E+01 -.107E+02 -.560E+02 0.141E+01 -.211E+01 0.394E+01 -.180E-04 -.343E-04 0.286E-03
0.279E+02 0.268E+01 0.193E+03 -.287E+02 -.638E+01 -.193E+03 0.675E+00 0.367E+01 -.551E+00 0.239E-04 0.138E-03 0.396E-04
-.724E+02 -.216E+03 0.418E+02 0.731E+02 0.217E+03 -.413E+02 -.397E+00 -.806E+00 -.199E+00 -.945E-04 -.235E-03 -.344E-04
0.118E+03 0.179E+03 -.946E+02 -.123E+03 -.182E+03 0.992E+02 0.397E+01 0.321E+01 -.466E+01 0.153E-03 0.909E-05 -.120E-03
-.223E+03 0.327E+02 0.474E+02 0.227E+03 -.330E+02 -.504E+02 -.534E+01 0.100E+01 0.345E+01 -.273E-03 -.348E-04 0.334E-03
0.201E+03 -.117E+03 0.434E+01 -.206E+03 0.121E+03 -.609E+01 0.503E+01 -.388E+01 0.186E+01 0.292E-03 -.348E-03 0.270E-03
0.198E+02 -.100E+02 0.855E+02 -.216E+02 0.100E+02 -.908E+02 0.161E+01 -.624E+00 0.531E+01 0.497E-05 -.170E-05 0.619E-04
-.159E+02 -.752E+02 0.377E+02 0.167E+02 0.803E+02 -.407E+02 -.731E+00 -.491E+01 0.293E+01 -.193E-04 -.702E-04 0.793E-05
-.321E+02 -.486E+02 -.501E+02 0.340E+02 0.488E+02 0.557E+02 -.175E+01 0.404E+00 -.555E+01 -.234E-04 -.718E-04 -.193E-04
-.124E+02 0.796E+02 -.302E+02 0.150E+02 -.844E+02 0.319E+02 -.225E+01 0.491E+01 -.168E+01 0.483E-05 -.234E-04 0.741E-05
0.337E+02 0.212E+01 -.723E+02 -.350E+02 0.991E+00 0.768E+02 0.124E+01 -.323E+01 -.451E+01 0.360E-05 -.181E-04 -.636E-05
0.711E+02 0.433E+02 0.199E+02 -.756E+02 -.445E+02 -.224E+02 0.466E+01 0.147E+01 0.242E+01 -.238E-06 -.212E-04 0.147E-04
-.567E+02 0.639E+02 0.236E+01 0.586E+02 -.693E+02 -.186E+01 -.216E+01 0.524E+01 -.224E+00 0.912E-05 -.449E-04 0.415E-04
-.329E+02 -.397E+01 0.725E+02 0.319E+02 0.520E+01 -.779E+02 0.104E+01 -.118E+01 0.543E+01 -.197E-04 -.129E-04 0.285E-04
-.766E+02 -.347E+02 -.155E+02 0.795E+02 0.375E+02 0.170E+02 -.382E+01 -.322E+01 -.152E+01 -.364E-05 -.318E-04 0.310E-04
0.836E+02 0.183E+02 0.330E+00 -.876E+02 -.212E+02 -.168E+00 0.447E+01 0.300E+01 0.882E-01 -.372E-04 -.495E-04 0.304E-04
0.372E+02 -.674E+02 -.404E+02 -.379E+02 0.717E+02 0.438E+02 0.861E+00 -.452E+01 -.325E+01 -.768E-05 -.469E-04 0.266E-04
0.343E+02 -.414E+02 0.596E+02 -.335E+02 0.432E+02 -.647E+02 -.489E+00 -.194E+01 0.521E+01 0.114E-04 -.299E-04 -.380E-05
-.273E+02 0.217E+03 0.142E+03 0.442E+02 -.231E+03 -.166E+03 -.167E+02 0.137E+02 0.235E+02 -.108E-03 -.352E-03 0.133E-03
-.157E+03 0.365E+01 -.208E+03 0.156E+03 0.108E+01 0.240E+03 0.724E+00 -.510E+01 -.323E+02 -.677E-04 0.183E-03 0.555E-03
0.972E+02 -.525E+02 -.217E+03 -.924E+02 0.463E+02 0.247E+03 -.493E+01 0.650E+01 -.301E+02 0.207E-04 0.258E-04 0.419E-03
-----------------------------------------------------------------------------------------------
0.129E+02 -.116E+02 0.305E+02 -.426E-13 0.711E-13 -.171E-12 -.129E+02 0.116E+02 -.305E+02 -.148E-03 -.107E-02 0.210E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.27438 10.12290 10.22081 0.133873 -0.184830 0.948944
6.42166 11.33483 8.82700 -0.134602 -0.023127 -1.003081
6.95714 12.44230 9.34309 0.291916 0.237170 0.278353
5.00706 7.80984 11.05656 -0.379050 0.096886 -0.054281
9.08034 10.03820 10.09200 -0.644683 0.663378 0.506658
3.91902 11.61554 10.65343 0.242448 -0.720471 0.116897
6.09646 11.43390 7.78615 -0.150622 -0.590274 0.020444
7.09293 13.36890 8.79020 -0.000408 0.187211 -0.095230
7.28322 12.38736 10.38302 0.218586 0.578925 0.049507
5.45902 6.86223 11.38020 0.340971 0.081042 0.018915
4.77060 8.43129 11.93379 -0.064328 -0.120046 0.028022
4.05953 7.52278 10.55523 0.161108 0.278244 -0.068495
9.48665 9.01966 10.14461 -0.276428 -0.182370 0.276575
8.87101 10.26253 9.03583 -0.003301 0.056873 -0.024785
9.89465 10.74093 10.43257 -0.860230 -0.358005 0.037482
2.99679 10.98683 10.64322 0.424548 0.125387 0.250441
3.75484 12.49514 11.29573 0.135785 -0.186033 0.147879
4.03373 11.98662 9.62110 0.374462 -0.095523 0.046618
5.88149 8.51163 10.17045 0.167705 0.235271 -0.514480
7.84334 10.20659 10.90585 0.196667 -0.369676 -0.698925
5.05795 10.83534 11.15013 -0.174418 0.289966 -0.267458
-----------------------------------------------------------------------------------
total drift: -0.018179 0.001885 -0.009431
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.4605535704 eV
energy without entropy= -115.4721632028 energy(sigma->0) = -115.46442345
d Force = 0.1208214E+00[ 0.824E-01, 0.159E+00] d Energy = 0.1213221E+00-0.501E-03
d Force =-0.1521861E+02[-0.146E+02,-0.158E+02] d Ewald =-0.1521685E+02-0.176E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.121322 1 .order -0.120821 -0.159271 -0.082372
(g-gl).g = 0.599E+00 g.g = 0.659E+00 gl.gl = 0.571E+00
g(Force) = 0.659E+00 g(Stress)= 0.000E+00 ortho =-0.184E-01
gamma = 1.04866
trial = 0.24883
opt step = 0.49611 (harmonic = 0.51537) maximal distance =0.07190314
next E = -115.501975 (d E = -0.16274)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.4256050E-01 (-0.4468378E+01)
number of electron 53.9999979 magnetization -0.0000001
augmentation part 2.4509155 magnetization 0.0000002
free energy = -0.115417983683E+03 energy without entropy= -0.115429590141E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 2) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8872975E-01 (-0.1202068E+00)
number of electron 53.9999979 magnetization -0.0000001
augmentation part 2.4715059 magnetization -0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8123
0.8123
free energy = -0.115506713434E+03 energy without entropy= -0.115518317633E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.6822386E-02 (-0.3333738E-02)
number of electron 53.9999979 magnetization 0.0000000
augmentation part 2.4650765 magnetization -0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5563
0.9390 2.1735
free energy = -0.115499891048E+03 energy without entropy= -0.115511497114E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 4) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.2632743E-02 (-0.4629449E-02)
number of electron 53.9999979 magnetization 0.0000000
augmentation part 2.4534050 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2837
2.1760 0.8375 0.8375
free energy = -0.115502523791E+03 energy without entropy= -0.115514134388E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.6469862E-03 (-0.8864456E-03)
number of electron 53.9999979 magnetization 0.0000001
augmentation part 2.4565586 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3056
2.3938 1.0044 1.0044 0.8198
free energy = -0.115501876805E+03 energy without entropy= -0.115513485252E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.3974338E-04 (-0.3079019E-03)
number of electron 53.9999979 magnetization 0.0000001
augmentation part 2.4595830 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2091
2.3184 0.9105 0.9105 0.9532 0.9532
free energy = -0.115501837062E+03 energy without entropy= -0.115513444226E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1244098E-04 (-0.1580313E-04)
number of electron 53.9999979 magnetization 0.0000001
augmentation part 2.4594670 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3528
2.4148 1.8142 1.0046 1.0046 0.8192 1.0594
free energy = -0.115501849503E+03 energy without entropy= -0.115513456981E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 8) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5705464E-04 (-0.1048928E-04)
number of electron 53.9999979 magnetization 0.0000001
augmentation part 2.4598009 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2699
2.4084 1.8723 0.9862 0.9862 0.8682 0.8839 0.8839
free energy = -0.115501906558E+03 energy without entropy= -0.115513514425E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 9) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2242126E-04 (-0.2051790E-05)
number of electron 53.9999979 magnetization 0.0000001
augmentation part 2.4595468 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2904
2.4965 1.9279 0.9722 0.9722 1.0143 0.8363 1.0519 1.0519
free energy = -0.115501928979E+03 energy without entropy= -0.115513536762E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 10) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.3042765E-04 (-0.7837576E-06)
number of electron 53.9999979 magnetization 0.0000001
augmentation part 2.4594880 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2801
2.5459 1.6202 1.6202 1.0315 1.0315 0.9828 0.8321 0.9285 0.9285
free energy = -0.115501959406E+03 energy without entropy= -0.115513567066E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2811176E-04 (-0.5398569E-06)
number of electron 53.9999979 magnetization 0.0000001
augmentation part 2.4595397 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3345
2.5079 2.3624 1.0267 1.0267 1.2600 1.2600 1.0642 1.0642 0.8719 0.9009
free energy = -0.115501987518E+03 energy without entropy= -0.115513595153E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 12) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.4020113E-04 (-0.3419185E-06)
number of electron 53.9999979 magnetization 0.0000001
augmentation part 2.4595865 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4011
3.1587 2.5308 1.5031 1.5031 1.0459 1.0459 0.9868 0.9868 0.9265 0.9265
0.7984
free energy = -0.115502027719E+03 energy without entropy= -0.115513635416E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3109695E-04 (-0.2719683E-06)
number of electron 53.9999979 magnetization 0.0000001
augmentation part 2.4596011 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4628
3.9331 2.5579 1.8309 1.0502 1.0502 1.0859 1.0859 1.1480 1.1480 1.0431
0.8100 0.8100
free energy = -0.115502058816E+03 energy without entropy= -0.115513666547E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2130482E-04 (-0.1991222E-06)
number of electron 53.9999979 magnetization 0.0000001
augmentation part 2.4595703 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4808
4.3768 2.5416 1.8718 1.2553 1.2553 1.0348 1.0348 1.1401 1.1401 0.9804
0.8434 0.8881 0.8881
free energy = -0.115502080121E+03 energy without entropy= -0.115513687867E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1332325E-04 (-0.8864007E-07)
number of electron 53.9999979 magnetization 0.0000001
augmentation part 2.4595593 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5748
5.4001 2.4964 2.3067 1.6038 1.6038 1.0392 1.0392 1.1003 1.1003 0.9706
0.9706 0.8805 0.8805 0.6546
free energy = -0.115502093444E+03 energy without entropy= -0.115513701198E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 16) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9495505E-05 (-0.6342201E-07)
number of electron 53.9999979 magnetization 0.0000001
augmentation part 2.4595593 magnetization -0.0000000
free energy = -0.115502102940E+03 energy without entropy= -0.115513710695E+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 -94.1388 2 -58.4735 3 -58.7291 4 -59.4615 5 -59.5458
6 -59.6272 7 -42.1058 8 -41.9899 9 -41.9311 10 -41.7759
11 -41.7447 12 -41.7282 13 -41.7998 14 -41.8123 15 -41.6722
16 -41.8053 17 -41.8926 18 -41.9030 19 -80.2090 20 -79.9536
21 -80.1316
E-fermi : -5.8307 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 -25.0425 1.00000
2 -24.3837 1.00000
3 -24.1390 1.00000
4 -19.2063 1.00000
5 -16.9917 1.00000
6 -16.6285 1.00000
7 -16.4839 1.00000
8 -13.8808 1.00000
9 -12.9477 1.00000
10 -11.8862 1.00000
11 -11.5225 1.00000
12 -11.1818 1.00000
13 -10.7715 1.00000
14 -10.5797 1.00000
15 -10.4229 1.00000
16 -10.3031 1.00000
17 -10.2206 1.00000
18 -10.1693 1.00000
19 -9.5113 1.00000
20 -8.3722 1.00000
21 -7.4966 1.00000
22 -7.3532 1.00000
23 -7.0898 1.00000
24 -6.7508 1.00000
25 -6.6114 1.00000
26 -6.5026 1.00001
27 -5.9991 0.99999
28 -1.4468 -0.00000
29 -0.4785 0.00000
30 -0.2600 0.00000
31 -0.2100 0.00000
32 -0.0909 0.00000
33 0.0034 0.00000
34 0.0972 0.00000
35 0.1201 0.00000
36 0.2685 0.00000
37 0.2935 0.00000
38 0.3246 0.00000
39 0.4148 0.00000
40 0.4580 0.00000
41 0.4664 0.00000
42 0.4745 0.00000
43 0.4881 0.00000
44 0.5194 0.00000
45 0.5599 0.00000
46 0.5898 0.00000
47 0.6332 0.00000
48 0.6693 0.00000
49 0.6820 0.00000
50 0.7009 0.00000
51 0.7316 0.00000
52 0.7877 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0425 1.00000
2 -24.3837 1.00000
3 -24.1390 1.00000
4 -19.2063 1.00000
5 -16.9917 1.00000
6 -16.6285 1.00000
7 -16.4839 1.00000
8 -13.8808 1.00000
9 -12.9477 1.00000
10 -11.8862 1.00000
11 -11.5225 1.00000
12 -11.1818 1.00000
13 -10.7715 1.00000
14 -10.5797 1.00000
15 -10.4229 1.00000
16 -10.3031 1.00000
17 -10.2206 1.00000
18 -10.1693 1.00000
19 -9.5113 1.00000
20 -8.3722 1.00000
21 -7.4966 1.00000
22 -7.3532 1.00000
23 -7.0898 1.00000
24 -6.7508 1.00000
25 -6.6114 1.00000
26 -6.5026 1.00001
27 -5.9991 0.99999
28 -1.4468 -0.00000
29 -0.4785 0.00000
30 -0.2600 0.00000
31 -0.2100 0.00000
32 -0.0909 0.00000
33 0.0034 0.00000
34 0.0972 0.00000
35 0.1201 0.00000
36 0.2685 0.00000
37 0.2934 0.00000
38 0.3246 0.00000
39 0.4148 0.00000
40 0.4580 0.00000
41 0.4664 0.00000
42 0.4745 0.00000
43 0.4881 0.00000
44 0.5194 0.00000
45 0.5599 0.00000
46 0.5898 0.00000
47 0.6332 0.00000
48 0.6693 0.00000
49 0.6820 0.00000
50 0.7009 0.00000
51 0.7316 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
19.662 27.440 -0.006 0.007 0.002 -0.010 0.014 0.004
27.440 38.299 -0.008 0.010 0.003 -0.014 0.020 0.006
-0.006 -0.008 4.352 0.002 0.000 8.120 0.004 0.000
0.007 0.010 0.002 4.352 -0.000 0.004 8.120 -0.000
0.002 0.003 0.000 -0.000 4.350 0.000 -0.000 8.117
-0.010 -0.014 8.120 0.004 0.000 15.159 0.008 0.000
0.014 0.020 0.004 8.120 -0.000 0.008 15.160 -0.001
0.004 0.006 0.000 -0.000 8.117 0.000 -0.001 15.154
pseudopotential strength for first ion, spin component: 2
19.662 27.440 -0.006 0.007 0.002 -0.010 0.014 0.004
27.440 38.299 -0.008 0.010 0.003 -0.014 0.020 0.006
-0.006 -0.008 4.352 0.002 0.000 8.120 0.004 0.000
0.007 0.010 0.002 4.352 -0.000 0.004 8.120 -0.000
0.002 0.003 0.000 -0.000 4.350 0.000 -0.000 8.117
-0.010 -0.014 8.120 0.004 0.000 15.159 0.008 0.000
0.014 0.020 0.004 8.120 -0.000 0.008 15.160 -0.001
0.004 0.006 0.000 -0.000 8.117 0.000 -0.001 15.154
total augmentation occupancy for first ion, spin component: 1
10.143 -5.115 -0.365 0.975 -0.237 0.160 -0.411 0.095
-5.115 2.777 0.312 -0.759 0.139 -0.121 0.286 -0.053
-0.365 0.312 5.348 -0.080 0.045 -1.705 -0.047 -0.015
0.975 -0.759 -0.080 3.952 -0.214 -0.045 -1.138 0.074
-0.237 0.139 0.045 -0.214 5.105 -0.016 0.074 -1.614
0.160 -0.121 -1.705 -0.045 -0.016 0.567 0.034 0.006
-0.411 0.286 -0.047 -1.138 0.074 0.034 0.345 -0.027
0.095 -0.053 -0.015 0.074 -1.614 0.006 -0.027 0.537
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
------------------------ 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 1347.50192 2256.87926 1037.10122 37.15947 -386.50651 -319.81491
Hartree 1899.37730 2835.45348 1829.89907 9.89098 -313.97344 -264.09722
E(xc) -215.03755 -214.78413 -215.03747 0.18369 -0.17433 0.02965
Local -3807.17451 -5662.38018 -3437.15542 -45.42790 698.56185 579.94140
n-local -87.44921 -93.64381 -96.38358 -1.27555 -3.27191 -3.34164
augment 13.46795 15.53778 15.56772 0.35536 0.50008 0.83785
Kinetic 838.09700 858.20931 862.75640 1.02770 6.07640 7.19038
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.2729456 -3.7841384 -2.3079279 1.9137563 1.2121486 0.7455076
in kB -1.3715900 -0.5052384 -0.3081425 0.2555148 0.1618398 0.0995363
external PRESSURE = -0.7283236 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
-----------------------------------------------------------------------------------------------
-.310E+01 0.172E+02 0.537E+02 0.199E+01 -.151E+02 -.564E+02 0.123E+01 -.255E+01 0.351E+01 -.130E-03 -.769E-04 0.201E-03
0.301E+02 0.583E+01 0.196E+03 -.313E+02 -.103E+02 -.197E+03 0.509E+00 0.320E+01 -.381E+00 -.524E-05 0.148E-03 -.321E-04
-.741E+02 -.220E+03 0.436E+02 0.751E+02 0.222E+03 -.429E+02 -.158E+00 -.175E+00 -.303E+00 -.103E-03 -.155E-03 -.647E-04
0.117E+03 0.179E+03 -.947E+02 -.121E+03 -.182E+03 0.991E+02 0.397E+01 0.329E+01 -.468E+01 0.216E-03 0.667E-04 -.198E-03
-.223E+03 0.367E+02 0.457E+02 0.228E+03 -.373E+02 -.487E+02 -.534E+01 0.116E+01 0.338E+01 -.673E-04 -.810E-04 0.151E-03
0.204E+03 -.114E+03 0.394E+01 -.209E+03 0.117E+03 -.568E+01 0.523E+01 -.362E+01 0.189E+01 0.325E-03 -.288E-03 0.263E-03
0.202E+02 -.896E+01 0.860E+02 -.220E+02 0.894E+01 -.914E+02 0.166E+01 -.503E+00 0.537E+01 0.422E-05 0.798E-06 0.529E-04
-.165E+02 -.746E+02 0.376E+02 0.172E+02 0.790E+02 -.402E+02 -.762E+00 -.466E+01 0.277E+01 -.227E-04 -.656E-04 0.497E-05
-.324E+02 -.501E+02 -.494E+02 0.344E+02 0.503E+02 0.550E+02 -.177E+01 0.316E+00 -.556E+01 -.305E-04 -.466E-04 -.198E-04
-.138E+02 0.797E+02 -.295E+02 0.165E+02 -.846E+02 0.312E+02 -.242E+01 0.490E+01 -.159E+01 0.106E-04 -.215E-04 0.821E-06
0.333E+02 0.216E+01 -.722E+02 -.346E+02 0.102E+01 0.768E+02 0.119E+01 -.328E+01 -.455E+01 0.996E-05 -.119E-04 -.745E-05
0.714E+02 0.436E+02 0.200E+02 -.762E+02 -.449E+02 -.226E+02 0.476E+01 0.150E+01 0.250E+01 0.240E-05 -.182E-04 0.111E-05
-.558E+02 0.644E+02 0.160E+01 0.575E+02 -.697E+02 -.108E+01 -.204E+01 0.522E+01 -.266E+00 0.299E-04 -.633E-04 0.203E-04
-.333E+02 -.347E+01 0.723E+02 0.322E+02 0.464E+01 -.777E+02 0.106E+01 -.118E+01 0.540E+01 -.814E-05 -.142E-04 -.111E-04
-.774E+02 -.340E+02 -.146E+02 0.806E+02 0.370E+02 0.162E+02 -.392E+01 -.323E+01 -.144E+01 0.271E-04 -.201E-04 0.195E-04
0.834E+02 0.197E+02 -.490E-01 -.875E+02 -.227E+02 0.234E+00 0.444E+01 0.313E+01 0.739E-01 -.502E-04 -.532E-04 0.260E-04
0.381E+02 -.678E+02 -.396E+02 -.389E+02 0.723E+02 0.429E+02 0.889E+00 -.459E+01 -.317E+01 -.113E-05 -.254E-04 0.382E-04
0.347E+02 -.410E+02 0.597E+02 -.339E+02 0.428E+02 -.649E+02 -.534E+00 -.191E+01 0.524E+01 0.230E-04 -.169E-04 -.279E-04
-.237E+02 0.215E+03 0.146E+03 0.397E+02 -.228E+03 -.171E+03 -.159E+02 0.136E+02 0.245E+02 -.411E-04 -.261E-03 0.113E-03
-.159E+03 -.957E-01 -.212E+03 0.159E+03 0.634E+01 0.243E+03 0.545E+00 -.676E+01 -.324E+02 -.174E-03 0.127E-03 0.551E-03
0.938E+02 -.571E+02 -.224E+03 -.880E+02 0.531E+02 0.255E+03 -.612E+01 0.427E+01 -.311E+02 0.153E-03 0.102E-03 0.461E-03
-----------------------------------------------------------------------------------------------
0.135E+02 -.811E+01 0.309E+02 0.000E+00 0.121E-12 -.284E-13 -.135E+02 0.810E+01 -.309E+02 0.167E-03 -.774E-03 0.154E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.27067 10.14003 10.22649 0.113800 -0.428294 0.761270
6.41829 11.33953 8.81279 -0.683052 -1.307134 -1.166859
6.94710 12.42028 9.33221 0.938431 1.995097 0.338192
5.00915 7.81034 11.04407 0.022099 0.260353 -0.245885
9.06102 10.03614 10.11125 -0.719692 0.574856 0.410858
3.92965 11.61126 10.66732 0.446406 -0.638924 0.147590
6.08962 11.41762 7.77517 -0.147352 -0.521905 -0.074285
7.09836 13.36154 8.77278 -0.071386 -0.241731 0.183385
7.27452 12.37803 10.37202 0.191856 0.537015 0.046749
5.48475 6.87135 11.35096 0.283552 0.020521 0.088632
4.78317 8.43388 11.91859 -0.090355 -0.099517 0.121423
4.06977 7.52479 10.54477 -0.046977 0.186532 -0.117069
9.44978 9.00662 10.17280 -0.328684 -0.031221 0.258649
8.84667 10.26117 9.05444 0.029688 -0.013375 0.005245
9.88519 10.73025 10.43308 -0.797578 -0.309073 0.124579
3.02447 10.96444 10.66081 0.346373 0.101774 0.258772
3.75768 12.49954 11.29338 0.068739 -0.185000 0.187992
4.05083 11.97514 9.63423 0.329869 -0.107364 0.002002
5.87337 8.52049 10.13949 0.083773 0.463862 -0.351476
7.82490 10.24243 10.92448 0.411935 -0.516016 -0.677574
5.09286 10.87048 11.17985 -0.381445 0.259544 -0.302188
-----------------------------------------------------------------------------------
total drift: -0.011311 -0.008017 0.013915
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.5021029399 eV
energy without entropy= -115.5137106953 energy(sigma->0) = -115.50597219
d Force = 0.4093479E-01[ 0.100E-04, 0.819E-01] d Energy = 0.4154937E-01-0.615E-03
d Force =-0.1395338E+02[-0.134E+02,-0.145E+02] d Ewald =-0.1395125E+02-0.213E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3032480E-01 (-0.5651621E+01)
number of electron 54.0000032 magnetization 0.0000000
augmentation part 2.4450942 magnetization 0.0000001
free energy = -0.115532418243E+03 energy without entropy= -0.115544029776E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1114441E+00 (-0.1567813E+00)
number of electron 54.0000033 magnetization 0.0000000
augmentation part 2.4748686 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7795
0.7795
free energy = -0.115643862314E+03 energy without entropy= -0.115655473869E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.1144336E-01 (-0.4827739E-02)
number of electron 54.0000033 magnetization 0.0000000
augmentation part 2.4656526 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5107
0.9263 2.0952
free energy = -0.115632418950E+03 energy without entropy= -0.115644028936E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2477169E-02 (-0.6720508E-02)
number of electron 54.0000032 magnetization 0.0000000
augmentation part 2.4511006 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3021
2.1442 0.8811 0.8811
free energy = -0.115634896118E+03 energy without entropy= -0.115646513404E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.1078015E-02 (-0.1301128E-02)
number of electron 54.0000033 magnetization 0.0000000
augmentation part 2.4557375 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3146
2.3752 1.0376 1.0376 0.8081
free energy = -0.115633818103E+03 energy without entropy= -0.115645431949E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 6) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.6555280E-04 (-0.4604115E-03)
number of electron 54.0000033 magnetization 0.0000000
augmentation part 2.4594875 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2298
2.3045 0.9516 0.9516 0.9708 0.9708
free energy = -0.115633883656E+03 energy without entropy= -0.115645496828E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5161457E-05 (-0.3189502E-04)
number of electron 54.0000033 magnetization 0.0000000
augmentation part 2.4588082 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3381
2.4421 1.5546 1.0383 1.0383 0.8111 1.1439
free energy = -0.115633888818E+03 energy without entropy= -0.115645503237E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 8) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6878761E-04 (-0.1396285E-04)
number of electron 54.0000033 magnetization 0.0000000
augmentation part 2.4586563 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3003
2.4945 1.7689 0.9511 0.9511 1.0402 1.0402 0.8559
free energy = -0.115633957605E+03 energy without entropy= -0.115645573018E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 9) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3703473E-04 (-0.2338919E-05)
number of electron 54.0000033 magnetization 0.0000000
augmentation part 2.4587438 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3198
2.5321 2.0066 0.9991 0.9991 1.1621 1.1621 0.8814 0.8161
free energy = -0.115633994640E+03 energy without entropy= -0.115645609887E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 10) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5027556E-04 (-0.2142109E-05)
number of electron 54.0000033 magnetization 0.0000000
augmentation part 2.4588813 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2890
2.6029 1.9890 1.0185 1.0185 1.1428 1.1428 0.8017 0.9423 0.9423
free energy = -0.115634044916E+03 energy without entropy= -0.115645660095E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3709204E-04 (-0.3106445E-06)
number of electron 54.0000033 magnetization 0.0000000
augmentation part 2.4589222 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4383
3.0605 2.5964 1.7363 1.0049 1.0049 1.1275 1.1275 1.1119 0.8067 0.8067
free energy = -0.115634082008E+03 energy without entropy= -0.115645697378E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 12) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.9474286E-04 (-0.1016474E-05)
number of electron 54.0000033 magnetization 0.0000000
augmentation part 2.4589793 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4538
3.7607 2.5797 1.7833 1.0166 1.0166 1.0456 1.0456 1.1909 0.9025 0.9025
0.7478
free energy = -0.115634176751E+03 energy without entropy= -0.115645792431E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 13) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2995618E-04 (-0.5162473E-06)
number of electron 54.0000033 magnetization -0.0000000
augmentation part 2.4589778 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4423
4.1798 2.5667 1.7575 1.0266 1.0266 1.0811 1.0811 1.2873 0.9580 0.9580
0.7928 0.5918
free energy = -0.115634206707E+03 energy without entropy= -0.115645822477E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2610475E-04 (-0.2557341E-06)
number of electron 54.0000033 magnetization -0.0000000
augmentation part 2.4589203 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5266
5.0731 2.5113 2.0195 1.3589 1.3589 1.0134 1.0134 1.0967 1.0967 0.8850
0.8237 0.8237 0.7715
free energy = -0.115634232811E+03 energy without entropy= -0.115645848618E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2164853E-04 (-0.1598442E-06)
number of electron 54.0000033 magnetization -0.0000000
augmentation part 2.4588889 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5792
5.5616 2.4433 2.4433 1.5337 1.5337 1.1822 1.1822 1.0131 1.0131 0.9684
0.9684 0.8037 0.7817 0.6808
free energy = -0.115634254460E+03 energy without entropy= -0.115645870263E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 16) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1445391E-04 (-0.7108191E-07)
number of electron 54.0000033 magnetization -0.0000001
augmentation part 2.4588963 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6107
6.3011 2.6780 2.4738 1.7502 1.2518 1.2518 1.0086 1.0086 1.2451 1.0776
1.0776 0.8006 0.7446 0.7453 0.7453
free energy = -0.115634268914E+03 energy without entropy= -0.115645884724E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 17) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9630723E-05 (-0.6084923E-07)
number of electron 54.0000033 magnetization -0.0000001
augmentation part 2.4588963 magnetization 0.0000001
free energy = -0.115634278545E+03 energy without entropy= -0.115645894354E+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 -94.1194 2 -58.4544 3 -58.7191 4 -59.5139 5 -59.5328
6 -59.6127 7 -42.2753 8 -42.0186 9 -42.0101 10 -41.7998
11 -41.8637 12 -41.8843 13 -41.6454 14 -41.7369 15 -41.7605
16 -41.8880 17 -41.8234 18 -41.8423 19 -80.2200 20 -80.0508
21 -80.2030
E-fermi : -5.8928 XC(G=0): -0.2573 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0795 1.00000
2 -24.4649 1.00000
3 -24.3302 1.00000
4 -19.0149 1.00000
5 -17.0006 1.00000
6 -16.6661 1.00000
7 -16.4681 1.00000
8 -13.9358 1.00000
9 -12.9867 1.00000
10 -11.8494 1.00000
11 -11.5456 1.00000
12 -11.2626 1.00000
13 -10.7861 1.00000
14 -10.6217 1.00000
15 -10.4761 1.00000
16 -10.3150 1.00000
17 -10.2826 1.00000
18 -10.2165 1.00000
19 -9.4746 1.00000
20 -8.3526 1.00000
21 -7.5354 1.00000
22 -7.3902 1.00000
23 -7.0099 1.00000
24 -6.7737 1.00000
25 -6.6281 1.00000
26 -6.5490 1.00002
27 -6.0611 0.99998
28 -1.5346 -0.00000
29 -0.4704 0.00000
30 -0.2339 0.00000
31 -0.1885 0.00000
32 -0.0462 0.00000
33 0.0298 0.00000
34 0.0992 0.00000
35 0.1352 0.00000
36 0.2738 0.00000
37 0.2891 0.00000
38 0.3230 0.00000
39 0.4193 0.00000
40 0.4605 0.00000
41 0.4621 0.00000
42 0.4737 0.00000
43 0.4961 0.00000
44 0.5217 0.00000
45 0.5544 0.00000
46 0.5909 0.00000
47 0.6320 0.00000
48 0.6742 0.00000
49 0.6793 0.00000
50 0.7001 0.00000
51 0.7288 0.00000
52 0.7928 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0795 1.00000
2 -24.4649 1.00000
3 -24.3302 1.00000
4 -19.0149 1.00000
5 -17.0006 1.00000
6 -16.6661 1.00000
7 -16.4681 1.00000
8 -13.9358 1.00000
9 -12.9867 1.00000
10 -11.8494 1.00000
11 -11.5456 1.00000
12 -11.2626 1.00000
13 -10.7861 1.00000
14 -10.6217 1.00000
15 -10.4761 1.00000
16 -10.3150 1.00000
17 -10.2826 1.00000
18 -10.2165 1.00000
19 -9.4746 1.00000
20 -8.3526 1.00000
21 -7.5354 1.00000
22 -7.3902 1.00000
23 -7.0099 1.00000
24 -6.7737 1.00000
25 -6.6281 1.00000
26 -6.5490 1.00002
27 -6.0611 0.99998
28 -1.5346 -0.00000
29 -0.4704 0.00000
30 -0.2339 0.00000
31 -0.1885 0.00000
32 -0.0462 0.00000
33 0.0298 0.00000
34 0.0992 0.00000
35 0.1352 0.00000
36 0.2738 0.00000
37 0.2891 0.00000
38 0.3231 0.00000
39 0.4193 0.00000
40 0.4605 0.00000
41 0.4620 0.00000
42 0.4737 0.00000
43 0.4961 0.00000
44 0.5217 0.00000
45 0.5544 0.00000
46 0.5909 0.00000
47 0.6320 0.00000
48 0.6742 0.00000
49 0.6793 0.00000
50 0.7002 0.00000
51 0.7288 0.00000
52 0.7928 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.660 27.437 -0.005 0.010 0.002 -0.010 0.018 0.004
27.437 38.296 -0.007 0.013 0.003 -0.014 0.025 0.006
-0.005 -0.007 4.352 0.002 0.000 8.119 0.004 0.000
0.010 0.013 0.002 4.352 -0.000 0.004 8.120 -0.000
0.002 0.003 0.000 -0.000 4.351 0.000 -0.000 8.118
-0.010 -0.014 8.119 0.004 0.000 15.158 0.008 0.000
0.018 0.025 0.004 8.120 -0.000 0.008 15.159 -0.001
0.004 0.006 0.000 -0.000 8.118 0.000 -0.001 15.155
pseudopotential strength for first ion, spin component: 2
19.660 27.437 -0.005 0.010 0.002 -0.010 0.018 0.004
27.437 38.296 -0.007 0.013 0.003 -0.014 0.025 0.006
-0.005 -0.007 4.352 0.002 0.000 8.119 0.004 0.000
0.010 0.013 0.002 4.352 -0.000 0.004 8.120 -0.000
0.002 0.003 0.000 -0.000 4.351 0.000 -0.000 8.118
-0.010 -0.014 8.119 0.004 0.000 15.158 0.008 0.000
0.018 0.025 0.004 8.120 -0.000 0.008 15.159 -0.001
0.004 0.006 0.000 -0.000 8.118 0.000 -0.001 15.155
total augmentation occupancy for first ion, spin component: 1
10.230 -5.175 -0.328 1.058 -0.139 0.143 -0.438 0.056
-5.175 2.819 0.277 -0.803 0.076 -0.107 0.300 -0.030
-0.328 0.277 5.320 0.131 0.037 -1.695 -0.121 -0.013
1.058 -0.803 0.131 4.015 -0.148 -0.120 -1.164 0.049
-0.139 0.076 0.037 -0.148 5.180 -0.014 0.049 -1.644
0.143 -0.107 -1.695 -0.120 -0.014 0.564 0.061 0.005
-0.438 0.300 -0.121 -1.164 0.049 0.061 0.355 -0.018
0.056 -0.030 -0.013 0.049 -1.644 0.005 -0.018 0.548
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
------------------------ 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 1342.17360 2242.46883 1071.44112 36.69701 -360.30815 -306.49941
Hartree 1889.31604 2831.24614 1857.68292 11.84193 -296.69205 -255.73638
E(xc) -215.05239 -214.82653 -215.03859 0.17541 -0.17256 0.03173
Local -3790.22665 -5645.77268 -3498.99218 -47.46288 655.56498 558.78889
n-local -87.34619 -93.81536 -96.38043 -1.34476 -2.59781 -3.17372
augment 13.46839 15.56388 15.55980 0.34866 0.39054 0.79332
Kinetic 837.78487 858.85836 862.36964 1.08435 4.29459 6.49038
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.9381887 -5.3332083 -2.4135686 1.3397206 0.4795406 0.6948054
in kB -1.1933803 -0.7120621 -0.3222471 0.1788725 0.0640258 0.0927668
external PRESSURE = -0.7425632 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
-----------------------------------------------------------------------------------------------
-.379E+00 0.190E+02 0.506E+02 -.614E+00 -.171E+02 -.536E+02 0.106E+01 -.217E+01 0.302E+01 0.514E-04 0.468E-03 0.419E-04
0.294E+02 0.411E+01 0.196E+03 -.300E+02 -.789E+01 -.196E+03 0.854E+00 0.359E+01 0.424E+00 -.315E-04 0.820E-04 -.394E-04
-.725E+02 -.216E+03 0.466E+02 0.730E+02 0.217E+03 -.465E+02 -.410E+00 -.613E+00 -.769E+00 -.419E-04 -.140E-04 0.388E-05
0.114E+03 0.178E+03 -.942E+02 -.118E+03 -.181E+03 0.984E+02 0.406E+01 0.334E+01 -.460E+01 -.298E-03 -.267E-03 0.337E-03
-.227E+03 0.408E+02 0.455E+02 0.232E+03 -.419E+02 -.488E+02 -.543E+01 0.100E+01 0.331E+01 -.964E-04 0.121E-03 0.191E-04
0.209E+03 -.111E+03 0.432E+01 -.214E+03 0.114E+03 -.624E+01 0.548E+01 -.315E+01 0.202E+01 0.155E-03 0.240E-04 -.121E-04
0.206E+02 -.830E+01 0.867E+02 -.227E+02 0.834E+01 -.931E+02 0.179E+01 -.447E+00 0.569E+01 0.379E-05 0.557E-05 0.578E-04
-.168E+02 -.744E+02 0.386E+02 0.176E+02 0.791E+02 -.414E+02 -.789E+00 -.470E+01 0.292E+01 -.169E-04 -.559E-04 0.238E-04
-.323E+02 -.505E+02 -.487E+02 0.343E+02 0.507E+02 0.546E+02 -.177E+01 0.350E+00 -.569E+01 -.235E-04 -.132E-04 -.245E-04
-.153E+02 0.793E+02 -.286E+02 0.180E+02 -.840E+02 0.302E+02 -.257E+01 0.479E+01 -.148E+01 -.400E-04 -.547E-04 0.523E-04
0.327E+02 0.251E+01 -.720E+02 -.340E+02 0.696E+00 0.768E+02 0.115E+01 -.328E+01 -.460E+01 -.201E-04 -.387E-04 0.327E-04
0.717E+02 0.439E+02 0.200E+02 -.769E+02 -.453E+02 -.228E+02 0.489E+01 0.154E+01 0.258E+01 -.265E-04 -.446E-04 0.372E-04
-.548E+02 0.648E+02 0.847E+00 0.562E+02 -.694E+02 -.353E+00 -.185E+01 0.504E+01 -.286E+00 0.150E-05 0.363E-05 0.110E-04
-.341E+02 -.268E+01 0.724E+02 0.331E+02 0.374E+01 -.777E+02 0.101E+01 -.113E+01 0.536E+01 -.348E-04 0.282E-04 0.624E-05
-.792E+02 -.334E+02 -.138E+02 0.828E+02 0.366E+02 0.154E+02 -.417E+01 -.326E+01 -.136E+01 -.254E-04 0.567E-05 0.730E-05
0.836E+02 0.209E+02 -.618E+00 -.880E+02 -.242E+02 0.823E+00 0.450E+01 0.327E+01 0.496E-01 -.767E-05 0.278E-05 -.421E-05
0.392E+02 -.682E+02 -.384E+02 -.401E+02 0.725E+02 0.415E+02 0.925E+00 -.458E+01 -.301E+01 0.225E-04 -.200E-04 -.646E-05
0.352E+02 -.409E+02 0.597E+02 -.344E+02 0.426E+02 -.648E+02 -.570E+00 -.190E+01 0.518E+01 0.357E-04 -.183E-05 -.146E-04
-.186E+02 0.214E+03 0.152E+03 0.331E+02 -.228E+03 -.178E+03 -.146E+02 0.136E+02 0.262E+02 -.896E-04 -.563E-04 0.401E-03
-.158E+03 -.433E+01 -.215E+03 0.158E+03 0.121E+02 0.248E+03 0.880E+00 -.831E+01 -.326E+02 -.880E-04 0.232E-03 0.113E-03
0.871E+02 -.622E+02 -.232E+03 -.796E+02 0.605E+02 0.264E+03 -.787E+01 0.170E+01 -.320E+02 0.102E-03 0.239E-04 -.163E-03
-----------------------------------------------------------------------------------------------
0.135E+02 -.469E+01 0.296E+02 -.142E-13 -.639E-13 -.568E-13 -.135E+02 0.469E+01 -.296E+02 -.469E-03 0.430E-03 0.879E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.26809 10.15325 10.24380 0.066876 -0.267105 0.078233
6.40472 11.32615 8.78006 0.235207 -0.187772 0.783922
6.94917 12.42393 9.32475 0.092509 0.462286 -0.714334
5.01184 7.81463 11.02645 0.576699 0.261513 -0.359761
9.02890 10.04203 10.13888 -0.572096 -0.115710 -0.002758
3.94805 11.59728 10.68512 0.519279 -0.036034 0.097471
6.07979 11.39177 7.76170 -0.307155 -0.403178 -0.697030
7.10347 13.34977 8.75572 -0.013233 -0.002768 0.123480
7.26744 12.37517 10.36026 0.232234 0.519429 0.198607
5.51786 6.88195 11.31920 0.124193 0.123129 0.080540
4.79607 8.43539 11.90314 -0.095117 -0.070794 0.160461
4.08066 7.52972 10.53128 -0.261656 0.082615 -0.188439
9.40342 8.99144 10.20834 -0.438980 0.386507 0.206213
8.81960 10.25944 9.07553 0.054804 -0.072673 0.079293
9.86310 10.71375 10.43544 -0.538234 -0.058370 0.308126
3.06069 10.94060 10.68439 0.152457 -0.047972 0.252968
3.76187 12.50186 11.29341 0.020748 -0.326185 0.123698
4.07487 11.96064 9.64909 0.253623 -0.174716 0.052136
5.86539 8.53713 10.09948 -0.146668 0.458191 0.009113
7.80995 10.27555 10.93584 0.331589 -0.525373 -0.363544
5.12684 10.91389 11.20911 -0.287079 -0.005020 -0.228395
-----------------------------------------------------------------------------------
total drift: -0.007198 -0.002519 0.028290
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.6342785446 eV
energy without entropy= -115.6458943543 energy(sigma->0) = -115.63815048
d Force = 0.1327897E+00[ 0.537E-01, 0.212E+00] d Energy = 0.1321756E+00 0.614E-03
d Force =-0.1460027E+02[-0.139E+02,-0.153E+02] d Ewald =-0.1460126E+02 0.998E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.132176 1 .order -0.132790 -0.211904 -0.053675
(g-gl).g = 0.622E+00 g.g = 0.715E+00 gl.gl = 0.659E+00
g(Force) = 0.715E+00 g(Stress)= 0.000E+00 ortho = 0.406E-04
gamma = 0.94274
trial = 0.29636
opt step = 0.40015 (harmonic = 0.39689) maximal distance =0.05861851
next E = -115.643652 (d E = -0.14155)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1878742E-02 (-0.6948247E+00)
number of electron 54.0000018 magnetization -0.0000001
augmentation part 2.4539555 magnetization 0.0000001
free energy = -0.115632390172E+03 energy without entropy= -0.115644012705E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1151597E-01 (-0.1716064E-01)
number of electron 54.0000019 magnetization -0.0000001
augmentation part 2.4623981 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8401
0.8401
free energy = -0.115643906140E+03 energy without entropy= -0.115655530295E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.1071131E-02 (-0.4581739E-03)
number of electron 54.0000018 magnetization -0.0000001
augmentation part 2.4598335 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5302
0.9398 2.1207
free energy = -0.115642835009E+03 energy without entropy= -0.115654456990E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7542739E-03 (-0.5757383E-03)
number of electron 54.0000018 magnetization -0.0000001
augmentation part 2.4563400 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3510
2.1971 0.9279 0.9279
free energy = -0.115643589283E+03 energy without entropy= -0.115655212518E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.5332730E-04 (-0.1180689E-03)
number of electron 54.0000018 magnetization -0.0000000
augmentation part 2.4575855 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3327
2.3930 1.0582 1.0582 0.8216
free energy = -0.115643535956E+03 energy without entropy= -0.115655159485E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.9990333E-05 (-0.3179465E-04)
number of electron 54.0000018 magnetization -0.0000000
augmentation part 2.4583828 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2451
2.3311 0.9324 0.9324 1.0148 1.0148
free energy = -0.115643545946E+03 energy without entropy= -0.115655169768E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1511113E-05 (-0.2278930E-05)
number of electron 54.0000018 magnetization -0.0000000
augmentation part 2.4583828 magnetization -0.0000000
free energy = -0.115643547457E+03 energy without entropy= -0.115655171680E+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 -94.1141 2 -58.4513 3 -58.7178 4 -59.5285 5 -59.5287
6 -59.6079 7 -42.3410 8 -42.0306 9 -42.0401 10 -41.8001
11 -41.9000 12 -41.9334 13 -41.5918 14 -41.7110 15 -41.7911
16 -41.9186 17 -41.7995 18 -41.8230 19 -80.2206 20 -80.0844
21 -80.2258
E-fermi : -5.9114 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 -25.0989 1.00000
2 -24.4864 1.00000
3 -24.3888 1.00000
4 -18.9510 1.00000
5 -17.0021 1.00000
6 -16.6768 1.00000
7 -16.4612 1.00000
8 -13.9583 1.00000
9 -13.0005 1.00000
10 -11.8375 1.00000
11 -11.5504 1.00000
12 -11.2890 1.00000
13 -10.7888 1.00000
14 -10.6374 1.00000
15 -10.4962 1.00000
16 -10.3182 1.00000
17 -10.2991 1.00000
18 -10.2242 1.00000
19 -9.4722 1.00000
20 -8.3363 1.00000
21 -7.5519 1.00000
22 -7.3965 1.00000
23 -6.9876 1.00000
24 -6.7773 1.00000
25 -6.6357 1.00000
26 -6.5556 1.00003
27 -6.0798 0.99997
28 -1.5657 -0.00000
29 -0.4627 0.00000
30 -0.2232 0.00000
31 -0.1761 0.00000
32 -0.0280 0.00000
33 0.0441 0.00000
34 0.0968 0.00000
35 0.1450 0.00000
36 0.2688 0.00000
37 0.2893 0.00000
38 0.3222 0.00000
39 0.4228 0.00000
40 0.4582 0.00000
41 0.4592 0.00000
42 0.4756 0.00000
43 0.4900 0.00000
44 0.5160 0.00000
45 0.5545 0.00000
46 0.5920 0.00000
47 0.6270 0.00000
48 0.6566 0.00000
49 0.6794 0.00000
50 0.6930 0.00000
51 0.7241 0.00000
52 0.7946 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0989 1.00000
2 -24.4864 1.00000
3 -24.3888 1.00000
4 -18.9510 1.00000
5 -17.0021 1.00000
6 -16.6768 1.00000
7 -16.4612 1.00000
8 -13.9583 1.00000
9 -13.0005 1.00000
10 -11.8375 1.00000
11 -11.5504 1.00000
12 -11.2890 1.00000
13 -10.7888 1.00000
14 -10.6374 1.00000
15 -10.4962 1.00000
16 -10.3182 1.00000
17 -10.2991 1.00000
18 -10.2242 1.00000
19 -9.4722 1.00000
20 -8.3363 1.00000
21 -7.5519 1.00000
22 -7.3965 1.00000
23 -6.9876 1.00000
24 -6.7773 1.00000
25 -6.6357 1.00000
26 -6.5556 1.00003
27 -6.0798 0.99997
28 -1.5657 -0.00000
29 -0.4627 0.00000
30 -0.2232 0.00000
31 -0.1761 0.00000
32 -0.0281 0.00000
33 0.0441 0.00000
34 0.0968 0.00000
35 0.1450 0.00000
36 0.2688 0.00000
37 0.2893 0.00000
38 0.3222 0.00000
39 0.4228 0.00000
40 0.4582 0.00000
41 0.4592 0.00000
42 0.4757 0.00000
43 0.4900 0.00000
44 0.5160 0.00000
45 0.5545 0.00000
46 0.5921 0.00000
47 0.6270 0.00000
48 0.6566 0.00000
49 0.6794 0.00000
50 0.6930 0.00000
51 0.7241 0.00000
52 0.7947 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.660 27.437 -0.005 0.010 0.002 -0.010 0.019 0.004
27.437 38.295 -0.007 0.014 0.003 -0.013 0.027 0.006
-0.005 -0.007 4.352 0.002 0.000 8.119 0.004 0.000
0.010 0.014 0.002 4.352 -0.000 0.004 8.119 -0.000
0.002 0.003 0.000 -0.000 4.351 0.000 -0.000 8.118
-0.010 -0.013 8.119 0.004 0.000 15.158 0.008 0.000
0.019 0.027 0.004 8.119 -0.000 0.008 15.158 -0.001
0.004 0.006 0.000 -0.000 8.118 0.000 -0.001 15.156
pseudopotential strength for first ion, spin component: 2
19.660 27.437 -0.005 0.010 0.002 -0.010 0.019 0.004
27.437 38.295 -0.007 0.014 0.003 -0.013 0.027 0.006
-0.005 -0.007 4.352 0.002 0.000 8.119 0.004 0.000
0.010 0.014 0.002 4.352 -0.000 0.004 8.119 -0.000
0.002 0.003 0.000 -0.000 4.351 0.000 -0.000 8.118
-0.010 -0.013 8.119 0.004 0.000 15.158 0.008 0.000
0.019 0.027 0.004 8.119 -0.000 0.008 15.158 -0.001
0.004 0.006 0.000 -0.000 8.118 0.000 -0.001 15.156
total augmentation occupancy for first ion, spin component: 1
10.252 -5.192 -0.309 1.086 -0.100 0.134 -0.447 0.041
-5.192 2.831 0.261 -0.818 0.050 -0.100 0.305 -0.021
-0.309 0.261 5.304 0.204 0.035 -1.690 -0.147 -0.013
1.086 -0.818 0.204 4.034 -0.123 -0.146 -1.172 0.040
-0.100 0.050 0.035 -0.123 5.204 -0.013 0.040 -1.653
0.134 -0.100 -1.690 -0.146 -0.013 0.563 0.070 0.005
-0.447 0.305 -0.147 -1.172 0.040 0.070 0.358 -0.015
0.041 -0.021 -0.013 0.040 -1.653 0.005 -0.015 0.552
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
------------------------ 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 1340.08351 2237.33552 1083.45312 36.72434 -350.98989 -301.71709
Hartree 1885.56944 2829.65134 1867.36204 12.56787 -290.59449 -252.71519
E(xc) -215.05353 -214.83724 -215.03513 0.17286 -0.17151 0.03234
Local -3783.84256 -5639.72055 -3520.57657 -48.36238 640.33785 551.17529
n-local -87.30276 -93.85610 -96.36285 -1.36232 -2.36044 -3.10747
augment 13.46534 15.56575 15.55379 0.34482 0.35142 0.77675
Kinetic 837.69476 859.06679 862.18632 1.07914 3.64954 6.23893
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.4416528 -5.8503416 -2.4751418 1.1643290 0.2224902 0.6835731
in kB -1.1270854 -0.7811071 -0.3304680 0.1554551 0.0297057 0.0912671
external PRESSURE = -0.7462202 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
-----------------------------------------------------------------------------------------------
0.675E+00 0.198E+02 0.496E+02 -.161E+01 -.179E+02 -.526E+02 0.973E+00 -.207E+01 0.283E+01 -.960E-03 -.932E-02 0.864E-02
0.291E+02 0.354E+01 0.196E+03 -.295E+02 -.710E+01 -.196E+03 0.966E+00 0.372E+01 0.690E+00 -.275E-02 -.654E-02 -.109E-03
-.719E+02 -.215E+03 0.477E+02 0.722E+02 0.215E+03 -.478E+02 -.493E+00 -.754E+00 -.928E+00 0.257E-02 0.851E-03 0.247E-02
0.113E+03 0.178E+03 -.940E+02 -.117E+03 -.181E+03 0.981E+02 0.409E+01 0.336E+01 -.457E+01 -.412E-03 -.200E-02 0.114E-02
-.229E+03 0.422E+02 0.453E+02 0.233E+03 -.435E+02 -.488E+02 -.546E+01 0.957E+00 0.327E+01 -.654E-02 -.223E-02 0.107E-01
0.211E+03 -.110E+03 0.440E+01 -.216E+03 0.113E+03 -.639E+01 0.556E+01 -.298E+01 0.206E+01 0.167E-02 -.100E-01 0.665E-02
0.208E+02 -.806E+01 0.870E+02 -.230E+02 0.812E+01 -.937E+02 0.183E+01 -.425E+00 0.580E+01 -.220E-03 -.557E-03 0.597E-03
-.169E+02 -.744E+02 0.390E+02 0.177E+02 0.791E+02 -.419E+02 -.798E+00 -.472E+01 0.298E+01 0.396E-03 0.159E-03 0.406E-03
-.323E+02 -.507E+02 -.484E+02 0.343E+02 0.508E+02 0.544E+02 -.177E+01 0.363E+00 -.573E+01 0.732E-03 -.902E-03 0.142E-02
-.159E+02 0.791E+02 -.283E+02 0.185E+02 -.837E+02 0.298E+02 -.261E+01 0.475E+01 -.144E+01 0.910E-04 0.159E-03 0.398E-03
0.325E+02 0.264E+01 -.720E+02 -.338E+02 0.582E+00 0.768E+02 0.113E+01 -.328E+01 -.462E+01 0.207E-04 -.193E-03 0.387E-03
0.718E+02 0.440E+02 0.200E+02 -.771E+02 -.455E+02 -.228E+02 0.493E+01 0.156E+01 0.261E+01 0.425E-03 -.394E-04 0.716E-03
-.545E+02 0.649E+02 0.579E+00 0.558E+02 -.693E+02 -.990E-01 -.179E+01 0.497E+01 -.293E+00 -.129E-02 -.463E-03 0.195E-02
-.344E+02 -.240E+01 0.724E+02 0.334E+02 0.343E+01 -.777E+02 0.100E+01 -.112E+01 0.534E+01 -.398E-03 -.643E-03 0.208E-02
-.798E+02 -.331E+02 -.135E+02 0.836E+02 0.364E+02 0.152E+02 -.425E+01 -.327E+01 -.133E+01 -.109E-02 -.583E-03 0.165E-02
0.837E+02 0.214E+02 -.827E+00 -.881E+02 -.248E+02 0.104E+01 0.452E+01 0.332E+01 0.411E-01 0.662E-03 -.171E-02 0.120E-02
0.396E+02 -.683E+02 -.380E+02 -.405E+02 0.725E+02 0.410E+02 0.936E+00 -.458E+01 -.295E+01 0.105E-03 -.170E-02 0.959E-03
0.354E+02 -.409E+02 0.596E+02 -.346E+02 0.426E+02 -.647E+02 -.583E+00 -.190E+01 0.517E+01 -.421E-03 -.149E-02 0.143E-02
-.169E+02 0.214E+03 0.153E+03 0.309E+02 -.227E+03 -.180E+03 -.142E+02 0.136E+02 0.267E+02 -.406E-02 0.169E-03 -.478E-02
-.158E+03 -.585E+01 -.217E+03 0.157E+03 0.142E+02 0.249E+03 0.100E+01 -.886E+01 -.326E+02 -.463E-02 -.311E-02 0.782E-02
0.849E+02 -.642E+02 -.235E+03 -.767E+02 0.633E+02 0.267E+03 -.846E+01 0.798E+00 -.323E+02 0.443E-02 0.256E-02 0.124E-01
-----------------------------------------------------------------------------------------------
0.135E+02 -.341E+01 0.292E+02 0.000E+00 0.142E-13 0.568E-13 -.135E+02 0.345E+01 -.292E+02 -.117E-01 -.376E-01 0.581E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.26719 10.15789 10.24986 0.037055 -0.228076 -0.152267
6.39997 11.32147 8.76860 0.537449 0.151034 1.461038
6.94989 12.42521 9.32213 -0.178670 -0.015871 -1.059814
5.01278 7.81613 11.02027 0.772577 0.257459 -0.396352
9.01765 10.04409 10.14856 -0.519579 -0.350773 -0.152909
3.95449 11.59239 10.69136 0.542957 0.180737 0.081310
6.07635 11.38271 7.75698 -0.371305 -0.363921 -0.935663
7.10526 13.34564 8.74974 0.008024 0.081301 0.102785
7.26496 12.37417 10.35614 0.246620 0.513388 0.254998
5.52946 6.88566 11.30807 0.065106 0.162982 0.078302
4.80059 8.43592 11.89773 -0.096553 -0.061456 0.174215
4.08447 7.53144 10.52656 -0.340374 0.044903 -0.213738
9.38718 8.98612 10.22079 -0.471653 0.527176 0.188923
8.81012 10.25883 9.08292 0.063209 -0.093801 0.105232
9.85537 10.70798 10.43627 -0.443668 0.027674 0.371750
3.07338 10.93225 10.69265 0.086206 -0.102704 0.254445
3.76334 12.50267 11.29342 0.004003 -0.379329 0.101615
4.08329 11.95557 9.65429 0.227060 -0.198862 0.070875
5.86260 8.54296 10.08546 -0.216872 0.465977 0.127656
7.80471 10.28714 10.93982 0.303302 -0.523337 -0.253315
5.13875 10.92910 11.21936 -0.254895 -0.094502 -0.209086
-----------------------------------------------------------------------------------
total drift: -0.005089 -0.001940 0.002780
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.6435474573 eV
energy without entropy= -115.6551716796 energy(sigma->0) = -115.64742220
d Force = 0.9389623E-02[-0.197E-04, 0.188E-01] d Energy = 0.9268913E-02 0.121E-03
d Force =-0.4788777E+01[-0.470E+01,-0.487E+01] d Ewald =-0.4788801E+01 0.236E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6811557E-01 (-0.2328108E+01)
number of electron 54.0000008 magnetization -0.0000000
augmentation part 2.4523929 magnetization -0.0000001
free energy = -0.115711661520E+03 energy without entropy= -0.115723299515E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 2) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.3584246E-01 (-0.5623504E-01)
number of electron 54.0000009 magnetization -0.0000000
augmentation part 2.4735873 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8505
0.8505
free energy = -0.115747503985E+03 energy without entropy= -0.115759153270E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 3) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) : 0.4926720E-02 (-0.1909560E-02)
number of electron 54.0000009 magnetization -0.0000000
augmentation part 2.4675647 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5039
0.9236 2.0843
free energy = -0.115742577265E+03 energy without entropy= -0.115754215034E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1728579E-02 (-0.2303495E-02)
number of electron 54.0000009 magnetization -0.0000000
augmentation part 2.4594243 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3259
2.1915 0.8931 0.8931
free energy = -0.115744305843E+03 energy without entropy= -0.115755945116E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.3001673E-03 (-0.4320299E-03)
number of electron 54.0000009 magnetization -0.0000000
augmentation part 2.4620708 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3121
2.3658 1.0376 1.0376 0.8075
free energy = -0.115744005676E+03 energy without entropy= -0.115755648117E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1250932E-04 (-0.1327122E-03)
number of electron 54.0000009 magnetization -0.0000000
augmentation part 2.4643127 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2631
2.3191 1.0018 1.0018 0.9963 0.9963
free energy = -0.115743993167E+03 energy without entropy= -0.115755638179E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1314773E-04 (-0.8911695E-05)
number of electron 54.0000009 magnetization -0.0000000
augmentation part 2.4639325 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3555
2.5237 1.0368 1.0368 0.8389 1.3485 1.3485
free energy = -0.115744006315E+03 energy without entropy= -0.115755652515E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 8) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.5059848E-04 (-0.4083003E-05)
number of electron 54.0000009 magnetization -0.0000000
augmentation part 2.4637601 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3416
2.5427 1.5450 1.5450 0.9732 0.9732 0.9490 0.8629
free energy = -0.115744056913E+03 energy without entropy= -0.115755704436E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 9) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4101588E-04 (-0.1233060E-05)
number of electron 54.0000009 magnetization -0.0000000
augmentation part 2.4638837 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3569
2.5726 1.9909 1.0335 1.0335 1.2524 1.2524 0.8600 0.8600
free energy = -0.115744097929E+03 energy without entropy= -0.115755745832E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5284534E-04 (-0.1556005E-05)
number of electron 54.0000009 magnetization -0.0000000
augmentation part 2.4640663 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3743
2.6172 2.0956 1.4511 1.4511 1.0120 1.0120 0.9614 0.9614 0.8067
free energy = -0.115744150774E+03 energy without entropy= -0.115755799331E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4655375E-04 (-0.3684784E-06)
number of electron 54.0000009 magnetization -0.0000000
augmentation part 2.4640739 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4876
3.5259 2.5621 1.5551 1.5551 1.0309 1.0309 1.0185 1.0185 0.8216 0.7578
free energy = -0.115744197328E+03 energy without entropy= -0.115755846491E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 12) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5122341E-04 (-0.4805280E-06)
number of electron 54.0000009 magnetization -0.0000001
augmentation part 2.4640366 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5241
4.3398 2.5286 1.5220 1.4970 1.0438 1.0438 1.1221 1.1221 0.8764 0.8764
0.7925
free energy = -0.115744248551E+03 energy without entropy= -0.115755898153E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 13) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2581210E-04 (-0.3092083E-06)
number of electron 54.0000009 magnetization -0.0000001
augmentation part 2.4640063 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5312
4.9018 2.4907 1.6466 1.0326 1.0326 1.3988 1.3988 1.1608 0.9549 0.8901
0.8901 0.5771
free energy = -0.115744274363E+03 energy without entropy= -0.115755923975E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1894279E-04 (-0.1237550E-06)
number of electron 54.0000009 magnetization -0.0000001
augmentation part 2.4639829 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6039
5.5684 2.4288 2.2483 1.7578 1.0503 1.0503 1.2486 1.0776 1.0776 0.9323
0.9323 0.7923 0.6867
free energy = -0.115744293306E+03 energy without entropy= -0.115755942898E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1612480E-04 (-0.8787654E-07)
number of electron 54.0000009 magnetization -0.0000001
augmentation part 2.4639831 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6251
6.0852 2.6139 2.3961 1.0391 1.0391 1.4331 1.4331 1.3167 1.3167 0.9413
0.9413 0.8381 0.7558 0.6011
free energy = -0.115744309431E+03 energy without entropy= -0.115755959070E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 16) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5862401E-05 (-0.3887053E-07)
number of electron 54.0000009 magnetization -0.0000001
augmentation part 2.4639831 magnetization -0.0000002
free energy = -0.115744315293E+03 energy without entropy= -0.115755964958E+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 -94.1275 2 -58.4515 3 -58.6984 4 -59.6076 5 -59.4898
6 -59.5806 7 -42.0919 8 -42.1341 9 -41.8667 10 -41.8483
11 -41.9194 12 -41.9118 13 -41.5621 14 -41.6894 15 -41.7526
16 -41.8662 17 -41.7762 18 -41.7899 19 -80.3297 20 -80.1579
21 -80.2737
E-fermi : -5.9633 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 -25.2436 1.00000
2 -24.6361 1.00000
3 -24.5840 1.00000
4 -18.9160 1.00000
5 -17.0147 1.00000
6 -16.6961 1.00000
7 -16.4352 1.00000
8 -13.9078 1.00000
9 -13.0102 1.00000
10 -11.8862 1.00000
11 -11.6200 1.00000
12 -11.3777 1.00000
13 -10.8341 1.00000
14 -10.6797 1.00000
15 -10.5506 1.00000
16 -10.3773 1.00000
17 -10.3476 1.00000
18 -10.2721 1.00000
19 -9.3789 1.00000
20 -8.3176 1.00000
21 -7.6008 1.00000
22 -7.4031 1.00000
23 -6.9703 1.00000
24 -6.7987 1.00000
25 -6.6672 1.00000
26 -6.5845 1.00005
27 -6.1316 0.99995
28 -1.5454 -0.00000
29 -0.4763 0.00000
30 -0.2155 0.00000
31 -0.1713 0.00000
32 0.0027 0.00000
33 0.0467 0.00000
34 0.1019 0.00000
35 0.1367 0.00000
36 0.2713 0.00000
37 0.2919 0.00000
38 0.3216 0.00000
39 0.4212 0.00000
40 0.4578 0.00000
41 0.4604 0.00000
42 0.4736 0.00000
43 0.4974 0.00000
44 0.5194 0.00000
45 0.5502 0.00000
46 0.5922 0.00000
47 0.6335 0.00000
48 0.6700 0.00000
49 0.6834 0.00000
50 0.7036 0.00000
51 0.7261 0.00000
52 0.7936 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2436 1.00000
2 -24.6361 1.00000
3 -24.5840 1.00000
4 -18.9160 1.00000
5 -17.0147 1.00000
6 -16.6961 1.00000
7 -16.4352 1.00000
8 -13.9078 1.00000
9 -13.0102 1.00000
10 -11.8862 1.00000
11 -11.6200 1.00000
12 -11.3777 1.00000
13 -10.8341 1.00000
14 -10.6797 1.00000
15 -10.5506 1.00000
16 -10.3773 1.00000
17 -10.3476 1.00000
18 -10.2721 1.00000
19 -9.3789 1.00000
20 -8.3176 1.00000
21 -7.6008 1.00000
22 -7.4031 1.00000
23 -6.9703 1.00000
24 -6.7987 1.00000
25 -6.6672 1.00000
26 -6.5845 1.00005
27 -6.1316 0.99995
28 -1.5454 -0.00000
29 -0.4763 0.00000
30 -0.2155 0.00000
31 -0.1712 0.00000
32 0.0027 0.00000
33 0.0467 0.00000
34 0.1019 0.00000
35 0.1367 0.00000
36 0.2713 0.00000
37 0.2919 0.00000
38 0.3216 0.00000
39 0.4212 0.00000
40 0.4578 0.00000
41 0.4604 0.00000
42 0.4735 0.00000
43 0.4974 0.00000
44 0.5194 0.00000
45 0.5502 0.00000
46 0.5922 0.00000
47 0.6335 0.00000
48 0.6701 0.00000
49 0.6834 0.00000
50 0.7036 0.00000
51 0.7261 0.00000
52 0.7936 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.663 27.442 -0.006 0.011 0.002 -0.012 0.021 0.003
27.442 38.302 -0.009 0.015 0.002 -0.016 0.029 0.004
-0.006 -0.009 4.353 0.002 0.000 8.122 0.004 0.000
0.011 0.015 0.002 4.353 -0.000 0.004 8.121 -0.000
0.002 0.002 0.000 -0.000 4.353 0.000 -0.000 8.121
-0.012 -0.016 8.122 0.004 0.000 15.163 0.007 0.000
0.021 0.029 0.004 8.121 -0.000 0.007 15.162 -0.001
0.003 0.004 0.000 -0.000 8.121 0.000 -0.001 15.161
pseudopotential strength for first ion, spin component: 2
19.663 27.442 -0.006 0.011 0.002 -0.012 0.021 0.003
27.442 38.302 -0.009 0.015 0.002 -0.016 0.029 0.004
-0.006 -0.009 4.353 0.002 0.000 8.122 0.004 0.000
0.011 0.015 0.002 4.353 -0.000 0.004 8.121 -0.000
0.002 0.002 0.000 -0.000 4.353 0.000 -0.000 8.121
-0.012 -0.016 8.122 0.004 0.000 15.163 0.007 0.000
0.021 0.029 0.004 8.121 -0.000 0.007 15.162 -0.001
0.003 0.004 0.000 -0.000 8.121 0.000 -0.001 15.161
total augmentation occupancy for first ion, spin component: 1
10.395 -5.278 -0.352 1.047 -0.047 0.150 -0.430 0.020
-5.278 2.882 0.287 -0.793 0.019 -0.110 0.295 -0.009
-0.352 0.287 5.398 0.287 0.073 -1.724 -0.179 -0.028
1.047 -0.793 0.287 4.084 -0.077 -0.177 -1.190 0.022
-0.047 0.019 0.073 -0.077 5.234 -0.028 0.022 -1.664
0.150 -0.110 -1.724 -0.177 -0.028 0.576 0.082 0.010
-0.430 0.295 -0.179 -1.190 0.022 0.082 0.365 -0.008
0.020 -0.009 -0.028 0.022 -1.664 0.010 -0.008 0.556
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000
------------------------ 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 1339.40886 2241.57271 1100.68556 36.43192 -339.36320 -298.63588
Hartree 1883.20723 2832.82610 1885.66719 12.61879 -281.87951 -248.84266
E(xc) -215.13882 -214.95177 -215.11976 0.16803 -0.16847 0.02636
Local -3780.33920 -5646.52304 -3557.33855 -48.17995 620.06482 543.70484
n-local -87.49415 -93.69041 -96.29533 -1.24329 -2.14757 -2.90600
augment 13.50557 15.54732 15.58204 0.33129 0.30944 0.75170
Kinetic 838.67801 859.22358 862.50310 0.79103 3.11702 5.96872
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.2283585 -5.0513636 -3.3716078 0.9178148 -0.0674659 0.0670791
in kB -0.9650927 -0.6744317 -0.4501595 0.1225418 -0.0090077 0.0089561
external PRESSURE = -0.6965613 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
-----------------------------------------------------------------------------------------------
0.232E+01 0.203E+02 0.465E+02 -.306E+01 -.183E+02 -.497E+02 0.784E+00 -.190E+01 0.297E+01 -.149E-03 0.135E-03 0.107E-03
0.298E+02 0.394E+01 0.198E+03 -.305E+02 -.754E+01 -.198E+03 0.831E+00 0.378E+01 0.163E+00 -.271E-04 0.582E-04 -.534E-04
-.721E+02 -.214E+03 0.503E+02 0.724E+02 0.215E+03 -.500E+02 -.401E+00 -.905E+00 -.455E+00 -.173E-05 0.107E-03 -.378E-04
0.112E+03 0.180E+03 -.942E+02 -.116E+03 -.183E+03 0.984E+02 0.388E+01 0.351E+01 -.454E+01 0.144E-03 -.451E-04 -.140E-03
-.233E+03 0.451E+02 0.471E+02 0.238E+03 -.466E+02 -.507E+02 -.539E+01 0.107E+01 0.331E+01 -.528E-04 0.651E-04 0.201E-04
0.215E+03 -.110E+03 0.504E+01 -.220E+03 0.113E+03 -.720E+01 0.553E+01 -.288E+01 0.214E+01 0.456E-03 -.110E-03 0.183E-03
0.207E+02 -.708E+01 0.858E+02 -.225E+02 0.698E+01 -.912E+02 0.173E+01 -.305E+00 0.541E+01 -.197E-05 0.555E-06 0.168E-04
-.173E+02 -.749E+02 0.393E+02 0.182E+02 0.801E+02 -.425E+02 -.868E+00 -.490E+01 0.304E+01 -.129E-04 -.475E-04 0.209E-04
-.321E+02 -.513E+02 -.474E+02 0.339E+02 0.515E+02 0.526E+02 -.166E+01 0.326E+00 -.549E+01 -.155E-04 -.274E-05 0.149E-04
-.165E+02 0.790E+02 -.280E+02 0.192E+02 -.835E+02 0.295E+02 -.264E+01 0.472E+01 -.143E+01 0.331E-05 -.641E-04 0.198E-04
0.326E+02 0.344E+01 -.718E+02 -.338E+02 -.398E+00 0.765E+02 0.116E+01 -.316E+01 -.458E+01 0.717E-05 -.124E-04 0.318E-04
0.716E+02 0.440E+02 0.194E+02 -.765E+02 -.455E+02 -.220E+02 0.486E+01 0.152E+01 0.251E+01 0.672E-05 -.445E-04 -.629E-05
-.546E+02 0.657E+02 -.150E+00 0.559E+02 -.702E+02 0.638E+00 -.176E+01 0.500E+01 -.349E+00 -.490E-05 -.330E-04 0.169E-04
-.353E+02 -.215E+01 0.728E+02 0.344E+02 0.316E+01 -.782E+02 0.933E+00 -.113E+01 0.538E+01 -.398E-04 0.201E-04 -.169E-04
-.808E+02 -.327E+02 -.132E+02 0.848E+02 0.360E+02 0.149E+02 -.431E+01 -.324E+01 -.129E+01 -.300E-04 0.144E-04 0.219E-04
0.837E+02 0.219E+02 -.140E+01 -.880E+02 -.253E+02 0.162E+01 0.445E+01 0.333E+01 0.397E-02 0.211E-04 -.289E-04 0.163E-04
0.408E+02 -.686E+02 -.375E+02 -.419E+02 0.729E+02 0.405E+02 0.103E+01 -.460E+01 -.290E+01 0.667E-04 -.252E-04 0.255E-04
0.359E+02 -.407E+02 0.599E+02 -.352E+02 0.424E+02 -.650E+02 -.582E+00 -.187E+01 0.518E+01 0.656E-04 -.855E-05 -.143E-04
-.128E+02 0.213E+03 0.158E+03 0.259E+02 -.226E+03 -.186E+03 -.133E+02 0.132E+02 0.280E+02 -.562E-04 -.154E-03 -.221E-03
-.156E+03 -.877E+01 -.220E+03 0.154E+03 0.182E+02 0.253E+03 0.149E+01 -.994E+01 -.329E+02 -.109E-03 0.411E-03 0.214E-03
0.797E+02 -.668E+02 -.240E+03 -.699E+02 0.669E+02 0.272E+03 -.974E+01 -.406E+00 -.327E+02 0.233E-03 0.423E-03 0.325E-03
-----------------------------------------------------------------------------------------------
0.140E+02 -.122E+01 0.286E+02 -.142E-13 0.711E-13 0.000E+00 -.140E+02 0.121E+01 -.286E+02 0.504E-03 0.660E-03 0.544E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.26608 10.16303 10.25883 0.048750 0.057228 -0.248721
6.39933 11.31505 8.76959 0.202685 0.183957 0.493650
6.94851 12.42735 9.30105 -0.035642 -0.335655 -0.186426
5.02635 7.82287 11.00270 0.436547 0.199443 -0.320252
8.98873 10.04256 10.16425 -0.093942 -0.405719 -0.306211
3.97480 11.58603 10.70423 0.191991 0.281852 -0.014323
6.06425 11.36027 7.73387 -0.087725 -0.400932 -0.069280
7.10872 13.33920 8.74018 0.042901 0.388715 -0.167788
7.26411 12.38016 10.35236 0.102855 0.548224 -0.251459
5.55208 6.89508 11.28853 0.036711 0.197129 0.033920
4.80754 8.43596 11.89031 -0.024426 -0.124488 0.033207
4.08638 7.53535 10.51448 -0.098690 0.068276 -0.091758
9.34970 8.98428 10.24688 -0.417724 0.465755 0.139562
8.79341 10.25626 9.09830 0.038702 -0.119889 0.006639
9.83416 10.69763 10.44350 -0.363858 0.066523 0.396634
3.09835 10.91511 10.71193 0.127707 -0.052027 0.224205
3.76614 12.49838 11.29499 -0.013366 -0.323915 0.125764
4.10246 11.94306 9.66507 0.180931 -0.188654 0.049111
5.85408 8.56096 10.06130 -0.239411 0.365138 0.210149
7.79959 10.30076 10.94336 -0.093226 -0.483983 0.068013
5.15703 10.95599 11.23527 0.058230 -0.386978 -0.124635
-----------------------------------------------------------------------------------
total drift: -0.001850 -0.013098 -0.012116
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.7443152935 eV
energy without entropy= -115.7559649585 energy(sigma->0) = -115.74819852
d Force = 0.1007994E+00[ 0.624E-01, 0.139E+00] d Energy = 0.1007678E+00 0.316E-04
d Force =-0.2079358E+02[-0.206E+02,-0.210E+02] d Ewald =-0.2079486E+02 0.128E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.100768 1 .order -0.100799 -0.139215 -0.062384
(g-gl).g = 0.436E+00 g.g = 0.439E+00 gl.gl = 0.715E+00
g(Force) = 0.439E+00 g(Stress)= 0.000E+00 ortho =-0.190E-03
gamma = 0.61010
trial = 0.31712
opt step = 0.57461 (harmonic = 0.57461) maximal distance =0.04873480
next E = -115.769674 (d E = -0.12613)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4523507E-02 (-0.1532504E+01)
number of electron 53.9999994 magnetization -0.0000001
augmentation part 2.4589060 magnetization -0.0000001
free energy = -0.115748832938E+03 energy without entropy= -0.115760499956E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2276842E-01 (-0.3637397E-01)
number of electron 53.9999994 magnetization -0.0000000
augmentation part 2.4754871 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8590
0.8590
free energy = -0.115771601356E+03 energy without entropy= -0.115783284572E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 3) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) : 0.2919052E-02 (-0.1275363E-02)
number of electron 53.9999994 magnetization -0.0000000
augmentation part 2.4711570 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5261
0.9280 2.1243
free energy = -0.115768682304E+03 energy without entropy= -0.115780348118E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1245067E-02 (-0.1569964E-02)
number of electron 53.9999994 magnetization -0.0000000
augmentation part 2.4644532 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3115
2.2006 0.8670 0.8670
free energy = -0.115769927371E+03 energy without entropy= -0.115781591588E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.2356307E-03 (-0.2953080E-03)
number of electron 53.9999994 magnetization -0.0000000
augmentation part 2.4664712 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3081
2.3719 1.0271 1.0271 0.8064
free energy = -0.115769691740E+03 energy without entropy= -0.115781360850E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 6) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.3254032E-04 (-0.1047709E-03)
number of electron 53.9999994 magnetization 0.0000000
augmentation part 2.4685350 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2564
2.3137 1.0092 1.0092 0.9750 0.9750
free energy = -0.115769659200E+03 energy without entropy= -0.115781332078E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4281733E-05 (-0.6810319E-05)
number of electron 53.9999994 magnetization 0.0000000
augmentation part 2.4685350 magnetization -0.0000000
free energy = -0.115769663482E+03 energy without entropy= -0.115781337947E+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 -94.1354 2 -58.4555 3 -58.6863 4 -59.6604 5 -59.4564
6 -59.5578 7 -41.9114 8 -42.2270 9 -41.7387 10 -41.8702
11 -41.9200 12 -41.8789 13 -41.5364 14 -41.6697 15 -41.7190
16 -41.8215 17 -41.7555 18 -41.7637 19 -80.4073 20 -80.2150
21 -80.3078
E-fermi : -5.9953 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 -25.3581 1.00000
2 -24.7695 1.00000
3 -24.7172 1.00000
4 -18.8903 1.00000
5 -17.0198 1.00000
6 -16.7017 1.00000
7 -16.4090 1.00000
8 -13.8852 1.00000
9 -13.0104 1.00000
10 -11.9241 1.00000
11 -11.6673 1.00000
12 -11.4371 1.00000
13 -10.8674 1.00000
14 -10.7066 1.00000
15 -10.5886 1.00000
16 -10.4267 1.00000
17 -10.3764 1.00000
18 -10.3091 1.00000
19 -9.3089 1.00000
20 -8.2983 1.00000
21 -7.6287 1.00000
22 -7.4011 1.00000
23 -6.9548 1.00000
24 -6.8119 1.00000
25 -6.6828 1.00001
26 -6.6029 1.00008
27 -6.1636 0.99992
28 -1.5313 -0.00000
29 -0.4695 0.00000
30 -0.1985 0.00000
31 -0.1456 0.00000
32 0.0312 0.00000
33 0.0627 0.00000
34 0.1058 0.00000
35 0.1514 0.00000
36 0.2540 0.00000
37 0.2913 0.00000
38 0.3146 0.00000
39 0.4188 0.00000
40 0.4441 0.00000
41 0.4490 0.00000
42 0.4685 0.00000
43 0.4864 0.00000
44 0.5109 0.00000
45 0.5389 0.00000
46 0.5745 0.00000
47 0.6184 0.00000
48 0.6488 0.00000
49 0.6726 0.00000
50 0.6951 0.00000
51 0.7122 0.00000
52 0.7944 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3581 1.00000
2 -24.7695 1.00000
3 -24.7172 1.00000
4 -18.8903 1.00000
5 -17.0198 1.00000
6 -16.7017 1.00000
7 -16.4090 1.00000
8 -13.8852 1.00000
9 -13.0104 1.00000
10 -11.9241 1.00000
11 -11.6673 1.00000
12 -11.4371 1.00000
13 -10.8674 1.00000
14 -10.7066 1.00000
15 -10.5886 1.00000
16 -10.4267 1.00000
17 -10.3764 1.00000
18 -10.3091 1.00000
19 -9.3089 1.00000
20 -8.2983 1.00000
21 -7.6287 1.00000
22 -7.4011 1.00000
23 -6.9548 1.00000
24 -6.8119 1.00000
25 -6.6828 1.00001
26 -6.6029 1.00008
27 -6.1636 0.99992
28 -1.5313 -0.00000
29 -0.4695 0.00000
30 -0.1985 0.00000
31 -0.1457 0.00000
32 0.0312 0.00000
33 0.0627 0.00000
34 0.1058 0.00000
35 0.1514 0.00000
36 0.2540 0.00000
37 0.2913 0.00000
38 0.3146 0.00000
39 0.4188 0.00000
40 0.4442 0.00000
41 0.4490 0.00000
42 0.4685 0.00000
43 0.4864 0.00000
44 0.5109 0.00000
45 0.5389 0.00000
46 0.5745 0.00000
47 0.6184 0.00000
48 0.6488 0.00000
49 0.6725 0.00000
50 0.6951 0.00000
51 0.7122 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
19.666 27.446 -0.007 0.012 0.001 -0.013 0.022 0.003
27.446 38.307 -0.010 0.016 0.002 -0.018 0.030 0.003
-0.007 -0.010 4.354 0.002 0.000 8.124 0.004 0.000
0.012 0.016 0.002 4.354 -0.000 0.004 8.123 -0.000
0.001 0.002 0.000 -0.000 4.354 0.000 -0.000 8.123
-0.013 -0.018 8.124 0.004 0.000 15.166 0.007 0.001
0.022 0.030 0.004 8.123 -0.000 0.007 15.164 -0.000
0.003 0.003 0.000 -0.000 8.123 0.001 -0.000 15.164
pseudopotential strength for first ion, spin component: 2
19.666 27.446 -0.007 0.012 0.001 -0.013 0.022 0.003
27.446 38.307 -0.010 0.016 0.002 -0.018 0.030 0.003
-0.007 -0.010 4.354 0.002 0.000 8.124 0.004 0.000
0.012 0.016 0.002 4.354 -0.000 0.004 8.123 -0.000
0.001 0.002 0.000 -0.000 4.354 0.000 -0.000 8.123
-0.013 -0.018 8.124 0.004 0.000 15.166 0.007 0.001
0.022 0.030 0.004 8.123 -0.000 0.007 15.164 -0.000
0.003 0.003 0.000 -0.000 8.123 0.001 -0.000 15.164
total augmentation occupancy for first ion, spin component: 1
10.503 -5.343 -0.379 1.010 -0.002 0.160 -0.415 0.002
-5.343 2.921 0.303 -0.771 -0.009 -0.116 0.287 0.002
-0.379 0.303 5.463 0.355 0.105 -1.748 -0.205 -0.040
1.010 -0.771 0.355 4.123 -0.037 -0.203 -1.205 0.007
-0.002 -0.009 0.105 -0.037 5.256 -0.040 0.006 -1.673
0.160 -0.116 -1.748 -0.203 -0.040 0.585 0.091 0.015
-0.415 0.287 -0.205 -1.205 0.006 0.091 0.370 -0.002
0.002 0.002 -0.040 0.007 -1.673 0.015 -0.002 0.560
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
------------------------ 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 1338.59362 2244.80875 1114.88090 36.18975 -329.79105 -295.79579
Hartree 1880.95346 2835.25254 1900.56465 12.67726 -274.71439 -245.51267
E(xc) -215.20645 -215.04263 -215.18784 0.16397 -0.16585 0.02151
Local -3776.85624 -5651.70697 -3587.37035 -48.06316 603.35554 537.13338
n-local -87.63124 -93.52322 -96.21321 -1.13171 -1.97215 -2.73568
augment 13.53457 15.52888 15.59744 0.32095 0.27345 0.72946
Kinetic 839.50053 859.32345 862.72895 0.53630 2.67228 5.72857
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.1675946 -4.4150477 -4.0553071 0.6933497 -0.3421707 -0.4312229
in kB -0.8234650 -0.5894741 -0.5414434 0.0925724 -0.0456848 -0.0575746
external PRESSURE = -0.6514609 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+01 0.208E+02 0.440E+02 -.431E+01 -.187E+02 -.474E+02 0.608E+00 -.176E+01 0.309E+01 -.611E-03 -.193E-01 0.781E-02
0.304E+02 0.428E+01 0.199E+03 -.312E+02 -.791E+01 -.199E+03 0.730E+00 0.385E+01 -.245E+00 0.162E-02 -.104E-01 0.123E-01
-.721E+02 -.214E+03 0.524E+02 0.725E+02 0.214E+03 -.518E+02 -.333E+00 -.103E+01 -.820E-01 0.183E-03 -.586E-02 -.216E-02
0.111E+03 0.181E+03 -.943E+02 -.115E+03 -.185E+03 0.985E+02 0.370E+01 0.363E+01 -.452E+01 0.967E-02 -.290E-02 0.311E-03
-.237E+03 0.476E+02 0.485E+02 0.242E+03 -.492E+02 -.523E+02 -.531E+01 0.117E+01 0.333E+01 -.151E-01 -.103E-01 0.120E-01
0.219E+03 -.110E+03 0.553E+01 -.224E+03 0.113E+03 -.784E+01 0.549E+01 -.278E+01 0.221E+01 0.758E-02 -.145E-01 0.709E-02
0.205E+02 -.633E+01 0.848E+02 -.221E+02 0.614E+01 -.893E+02 0.165E+01 -.221E+00 0.511E+01 0.233E-03 -.128E-02 0.137E-02
-.177E+02 -.753E+02 0.396E+02 0.187E+02 0.810E+02 -.431E+02 -.928E+00 -.505E+01 0.309E+01 0.276E-03 -.736E-03 0.497E-03
-.320E+02 -.517E+02 -.465E+02 0.335E+02 0.520E+02 0.512E+02 -.158E+01 0.299E+00 -.530E+01 0.312E-03 -.233E-02 0.932E-03
-.170E+02 0.789E+02 -.278E+02 0.197E+02 -.834E+02 0.292E+02 -.267E+01 0.469E+01 -.143E+01 0.123E-02 0.972E-03 -.428E-04
0.326E+02 0.408E+01 -.717E+02 -.338E+02 -.119E+01 0.762E+02 0.118E+01 -.307E+01 -.455E+01 0.198E-02 -.821E-03 -.253E-03
0.714E+02 0.440E+02 0.189E+02 -.761E+02 -.454E+02 -.213E+02 0.479E+01 0.149E+01 0.243E+01 0.227E-02 -.355E-03 0.554E-03
-.546E+02 0.663E+02 -.760E+00 0.560E+02 -.709E+02 0.125E+01 -.174E+01 0.501E+01 -.396E+00 -.401E-02 -.453E-03 0.223E-02
-.361E+02 -.194E+01 0.731E+02 0.352E+02 0.294E+01 -.786E+02 0.878E+00 -.114E+01 0.540E+01 -.195E-02 -.222E-02 0.376E-02
-.817E+02 -.324E+02 -.129E+02 0.857E+02 0.357E+02 0.146E+02 -.435E+01 -.321E+01 -.126E+01 -.313E-02 -.212E-02 0.170E-02
0.837E+02 0.224E+02 -.187E+01 -.879E+02 -.258E+02 0.209E+01 0.439E+01 0.334E+01 -.256E-01 0.230E-02 -.298E-02 0.145E-02
0.418E+02 -.688E+02 -.371E+02 -.429E+02 0.731E+02 0.401E+02 0.110E+01 -.462E+01 -.286E+01 0.112E-02 -.270E-02 0.962E-03
0.364E+02 -.405E+02 0.601E+02 -.357E+02 0.422E+02 -.652E+02 -.582E+00 -.185E+01 0.519E+01 0.941E-03 -.269E-02 0.221E-02
-.945E+01 0.212E+03 0.162E+03 0.218E+02 -.225E+03 -.190E+03 -.126E+02 0.129E+02 0.290E+02 -.170E-02 -.329E-02 0.218E-02
-.154E+03 -.113E+02 -.223E+03 0.152E+03 0.217E+02 0.257E+03 0.188E+01 -.108E+02 -.332E+02 -.390E-02 -.224E-01 0.139E-02
0.755E+02 -.692E+02 -.244E+03 -.644E+02 0.700E+02 0.277E+03 -.108E+02 -.137E+01 -.330E+02 0.294E-02 -.104E-01 0.695E-02
-----------------------------------------------------------------------------------------------
0.145E+02 0.705E+00 0.280E+02 0.284E-13 0.114E-12 0.114E-12 -.145E+02 -.580E+00 -.280E+02 0.223E-02 -.117E+00 0.632E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.26517 10.16721 10.26611 0.047199 0.282191 -0.313823
6.39881 11.30983 8.77039 -0.038691 0.207863 -0.197033
6.94738 12.42908 9.28393 0.051749 -0.624870 0.487300
5.03737 7.82834 10.98844 0.166076 0.146968 -0.254049
8.96525 10.04133 10.17700 0.306932 -0.467397 -0.455899
3.99130 11.58087 10.71468 -0.114131 0.379866 -0.093157
6.05443 11.34204 7.71511 0.119117 -0.410052 0.549382
7.11153 13.33397 8.73241 0.078376 0.656658 -0.396938
7.26342 12.38502 10.34929 -0.000887 0.570243 -0.630191
5.57044 6.90272 11.27267 0.012364 0.225888 -0.003459
4.81318 8.43600 11.88429 0.035043 -0.175298 -0.083653
4.08792 7.53852 10.50467 0.093991 0.084349 0.000966
9.31927 8.98278 10.26807 -0.372930 0.412581 0.098447
8.77984 10.25418 9.11079 0.019456 -0.144222 -0.075362
9.81694 10.68924 10.44937 -0.295528 0.093575 0.413285
3.11862 10.90120 10.72759 0.162702 -0.012450 0.199367
3.76841 12.49490 11.29627 -0.029656 -0.286227 0.138877
4.11803 11.93290 9.67383 0.142929 -0.181810 0.028605
5.84716 8.57557 10.04167 -0.252774 0.285509 0.286813
7.79543 10.31181 10.94624 -0.459432 -0.420615 0.357724
5.17188 10.97783 11.24818 0.328095 -0.622750 -0.057201
-----------------------------------------------------------------------------------
total drift: -0.004126 0.008398 -0.002967
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.7696634816 eV
energy without entropy= -115.7813379468 energy(sigma->0) = -115.77355497
d Force = 0.2562736E-01[ 0.600E-03, 0.507E-01] d Energy = 0.2534819E-01 0.279E-03
d Force =-0.1661537E+02[-0.165E+02,-0.167E+02] d Ewald =-0.1661606E+02 0.686E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6062454E-01 (-0.1097064E+01)
number of electron 53.9999981 magnetization 0.0000000
augmentation part 2.4659376 magnetization -0.0000000
free energy = -0.115830283738E+03 energy without entropy= -0.115841940999E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1535642E-01 (-0.2465725E-01)
number of electron 53.9999981 magnetization 0.0000000
augmentation part 2.4768203 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9400
0.9400
free energy = -0.115845640153E+03 energy without entropy= -0.115857303502E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.2212569E-02 (-0.8448385E-03)
number of electron 53.9999981 magnetization -0.0000000
augmentation part 2.4740231 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5666
0.9421 2.1911
free energy = -0.115843427584E+03 energy without entropy= -0.115855079332E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9127403E-03 (-0.1004740E-02)
number of electron 53.9999981 magnetization -0.0000000
augmentation part 2.4690883 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3237
2.1821 0.8945 0.8945
free energy = -0.115844340324E+03 energy without entropy= -0.115855987794E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.8973583E-04 (-0.1779955E-03)
number of electron 53.9999981 magnetization -0.0000000
augmentation part 2.4702926 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3437
2.4032 1.0846 1.0846 0.8026
free energy = -0.115844250588E+03 energy without entropy= -0.115855900630E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1075337E-04 (-0.6676440E-04)
number of electron 53.9999981 magnetization -0.0000000
augmentation part 2.4721422 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2370
2.3075 1.0077 1.0077 0.9310 0.9310
free energy = -0.115844261342E+03 energy without entropy= -0.115855913432E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.7170410E-05 (-0.4415352E-05)
number of electron 53.9999981 magnetization -0.0000000
augmentation part 2.4721422 magnetization 0.0000000
free energy = -0.115844268512E+03 energy without entropy= -0.115855921111E+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 -94.0674 2 -58.4558 3 -58.7032 4 -59.6528 5 -59.4326
6 -59.5477 7 -41.8982 8 -42.0397 9 -41.8220 10 -41.8599
11 -41.8610 12 -41.8145 13 -41.7042 14 -41.7475 15 -41.7095
16 -41.7957 17 -41.8402 18 -41.8202 19 -80.4240 20 -80.1970
21 -80.2890
E-fermi : -5.9963 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 -25.3909 1.00000
2 -24.7656 1.00000
3 -24.7504 1.00000
4 -18.9313 1.00000
5 -17.0343 1.00000
6 -16.7006 1.00000
7 -16.4452 1.00000
8 -13.8713 1.00000
9 -13.0073 1.00000
10 -11.9233 1.00000
11 -11.6583 1.00000
12 -11.4379 1.00000
13 -10.8808 1.00000
14 -10.7036 1.00000
15 -10.6028 1.00000
16 -10.4734 1.00000
17 -10.3780 1.00000
18 -10.3263 1.00000
19 -9.4049 1.00000
20 -8.2704 1.00000
21 -7.5924 1.00000
22 -7.4210 1.00000
23 -6.9672 1.00000
24 -6.8392 1.00000
25 -6.7062 1.00000
26 -6.6149 1.00006
27 -6.1647 0.99994
28 -1.5081 -0.00000
29 -0.4767 0.00000
30 -0.1897 0.00000
31 -0.1643 0.00000
32 0.0435 0.00000
33 0.0699 0.00000
34 0.1092 0.00000
35 0.1544 0.00000
36 0.2640 0.00000
37 0.2939 0.00000
38 0.3170 0.00000
39 0.4148 0.00000
40 0.4536 0.00000
41 0.4556 0.00000
42 0.4681 0.00000
43 0.4874 0.00000
44 0.5072 0.00000
45 0.5542 0.00000
46 0.5902 0.00000
47 0.6295 0.00000
48 0.6570 0.00000
49 0.6807 0.00000
50 0.7105 0.00000
51 0.7243 0.00000
52 0.7828 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3909 1.00000
2 -24.7656 1.00000
3 -24.7504 1.00000
4 -18.9313 1.00000
5 -17.0343 1.00000
6 -16.7006 1.00000
7 -16.4452 1.00000
8 -13.8713 1.00000
9 -13.0073 1.00000
10 -11.9233 1.00000
11 -11.6583 1.00000
12 -11.4379 1.00000
13 -10.8808 1.00000
14 -10.7036 1.00000
15 -10.6028 1.00000
16 -10.4734 1.00000
17 -10.3780 1.00000
18 -10.3263 1.00000
19 -9.4049 1.00000
20 -8.2704 1.00000
21 -7.5924 1.00000
22 -7.4210 1.00000
23 -6.9672 1.00000
24 -6.8392 1.00000
25 -6.7062 1.00000
26 -6.6149 1.00006
27 -6.1647 0.99994
28 -1.5081 -0.00000
29 -0.4767 0.00000
30 -0.1897 0.00000
31 -0.1643 0.00000
32 0.0435 0.00000
33 0.0699 0.00000
34 0.1092 0.00000
35 0.1544 0.00000
36 0.2640 0.00000
37 0.2939 0.00000
38 0.3170 0.00000
39 0.4148 0.00000
40 0.4536 0.00000
41 0.4556 0.00000
42 0.4681 0.00000
43 0.4874 0.00000
44 0.5072 0.00000
45 0.5542 0.00000
46 0.5902 0.00000
47 0.6295 0.00000
48 0.6570 0.00000
49 0.6807 0.00000
50 0.7105 0.00000
51 0.7243 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
19.662 27.439 -0.007 0.011 0.001 -0.013 0.020 0.002
27.439 38.298 -0.010 0.015 0.002 -0.019 0.028 0.003
-0.007 -0.010 4.355 0.002 0.000 8.125 0.004 0.000
0.011 0.015 0.002 4.354 -0.000 0.004 8.123 -0.000
0.001 0.002 0.000 -0.000 4.354 0.000 -0.000 8.124
-0.013 -0.019 8.125 0.004 0.000 15.167 0.007 0.001
0.020 0.028 0.004 8.123 -0.000 0.007 15.165 -0.001
0.002 0.003 0.000 -0.000 8.124 0.001 -0.001 15.166
pseudopotential strength for first ion, spin component: 2
19.662 27.439 -0.007 0.011 0.001 -0.013 0.020 0.002
27.439 38.298 -0.010 0.015 0.002 -0.019 0.028 0.003
-0.007 -0.010 4.355 0.002 0.000 8.125 0.004 0.000
0.011 0.015 0.002 4.354 -0.000 0.004 8.123 -0.000
0.001 0.002 0.000 -0.000 4.354 0.000 -0.000 8.124
-0.013 -0.019 8.125 0.004 0.000 15.167 0.007 0.001
0.020 0.028 0.004 8.123 -0.000 0.007 15.165 -0.001
0.002 0.003 0.000 -0.000 8.124 0.001 -0.001 15.166
total augmentation occupancy for first ion, spin component: 1
10.756 -5.496 -0.378 1.076 0.008 0.158 -0.442 -0.003
-5.496 3.010 0.305 -0.807 -0.013 -0.115 0.302 0.004
-0.378 0.305 5.537 0.405 0.113 -1.777 -0.223 -0.043
1.076 -0.807 0.405 4.249 -0.015 -0.222 -1.251 -0.002
0.008 -0.013 0.113 -0.015 5.359 -0.043 -0.002 -1.711
0.158 -0.115 -1.777 -0.222 -0.043 0.595 0.099 0.016
-0.442 0.302 -0.223 -1.251 -0.002 0.099 0.387 0.001
-0.003 0.004 -0.043 -0.002 -1.711 0.016 0.001 0.574
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000
------------------------ 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 1333.45303 2250.48523 1133.27572 38.27510 -322.81206 -292.26136
Hartree 1879.53952 2840.53925 1915.36991 13.58567 -270.19501 -242.93619
E(xc) -215.39419 -215.21200 -215.34478 0.17896 -0.16597 0.02001
Local -3771.01385 -5662.25609 -3620.19092 -50.93595 592.25457 531.21406
n-local -87.63317 -93.64616 -96.09797 -1.18048 -1.85835 -2.60845
augment 13.56081 15.51001 15.55263 0.32271 0.26356 0.70915
Kinetic 841.21202 860.25496 862.85596 0.25653 2.37372 5.34641
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.3316974 -3.3806484 -3.6353075 0.5025379 -0.1395311 -0.5163719
in kB -0.7118604 -0.4513665 -0.4853673 0.0670962 -0.0186295 -0.0689433
external PRESSURE = -0.5495314 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+01 0.205E+02 0.455E+02 -.455E+01 -.184E+02 -.485E+02 0.475E+00 -.190E+01 0.271E+01 0.582E-02 -.637E-02 -.415E-02
0.311E+02 0.386E+01 0.201E+03 -.320E+02 -.774E+01 -.201E+03 0.732E+00 0.370E+01 -.269E+00 0.432E-02 -.498E-02 0.505E-02
-.734E+02 -.215E+03 0.547E+02 0.739E+02 0.217E+03 -.545E+02 -.279E+00 -.589E+00 -.294E+00 0.208E-02 -.998E-02 0.224E-02
0.111E+03 0.184E+03 -.945E+02 -.115E+03 -.188E+03 0.989E+02 0.351E+01 0.374E+01 -.443E+01 0.114E-01 0.754E-03 -.607E-02
-.237E+03 0.483E+02 0.494E+02 0.242E+03 -.498E+02 -.530E+02 -.530E+01 0.151E+01 0.347E+01 0.528E-04 -.129E-01 -.864E-04
0.219E+03 -.110E+03 0.477E+01 -.224E+03 0.113E+03 -.706E+01 0.544E+01 -.296E+01 0.226E+01 -.982E-03 0.235E-02 -.401E-03
0.207E+02 -.537E+01 0.847E+02 -.221E+02 0.514E+01 -.891E+02 0.165E+01 -.960E-01 0.506E+01 0.717E-03 -.948E-03 0.784E-03
-.176E+02 -.744E+02 0.393E+02 0.184E+02 0.793E+02 -.423E+02 -.885E+00 -.480E+01 0.291E+01 0.727E-03 -.464E-03 0.646E-03
-.324E+02 -.527E+02 -.464E+02 0.340E+02 0.530E+02 0.515E+02 -.164E+01 0.160E+00 -.543E+01 0.738E-03 -.120E-02 -.752E-03
-.173E+02 0.790E+02 -.278E+02 0.201E+02 -.835E+02 0.292E+02 -.268E+01 0.467E+01 -.146E+01 0.222E-02 0.443E-03 -.107E-02
0.328E+02 0.494E+01 -.718E+02 -.340E+02 -.217E+01 0.762E+02 0.120E+01 -.296E+01 -.453E+01 0.158E-02 -.149E-03 -.119E-02
0.715E+02 0.442E+02 0.184E+02 -.760E+02 -.456E+02 -.207E+02 0.475E+01 0.147E+01 0.234E+01 0.173E-02 0.256E-03 -.817E-03
-.548E+02 0.676E+02 -.173E+01 0.564E+02 -.730E+02 0.233E+01 -.176E+01 0.529E+01 -.528E+00 -.102E-02 0.257E-03 -.112E-03
-.364E+02 -.208E+01 0.734E+02 0.355E+02 0.312E+01 -.791E+02 0.878E+00 -.120E+01 0.548E+01 0.104E-03 -.212E-02 0.153E-02
-.818E+02 -.325E+02 -.134E+02 0.859E+02 0.358E+02 0.151E+02 -.430E+01 -.324E+01 -.132E+01 -.778E-03 -.225E-02 -.166E-03
0.835E+02 0.229E+02 -.257E+01 -.876E+02 -.262E+02 0.281E+01 0.430E+01 0.338E+01 -.829E-01 0.495E-03 0.591E-03 0.120E-03
0.427E+02 -.689E+02 -.373E+02 -.439E+02 0.735E+02 0.405E+02 0.120E+01 -.470E+01 -.294E+01 -.436E-04 -.337E-03 -.224E-03
0.366E+02 -.402E+02 0.604E+02 -.359E+02 0.419E+02 -.658E+02 -.620E+00 -.180E+01 0.528E+01 0.412E-03 -.299E-03 0.785E-03
-.644E+01 0.211E+03 0.165E+03 0.184E+02 -.223E+03 -.195E+03 -.121E+02 0.120E+02 0.296E+02 0.343E-02 0.870E-02 -.120E-02
-.157E+03 -.120E+02 -.225E+03 0.155E+03 0.226E+02 0.259E+03 0.145E+01 -.110E+02 -.335E+02 0.121E-02 -.171E-01 -.124E-01
0.757E+02 -.721E+02 -.247E+03 -.647E+02 0.733E+02 0.280E+03 -.109E+02 -.168E+01 -.333E+02 0.881E-02 0.350E-03 -.116E-01
-----------------------------------------------------------------------------------------------
0.148E+02 0.104E+01 0.289E+02 0.142E-13 0.568E-13 -.114E-12 -.149E+02 -.101E+01 -.289E+02 0.431E-01 -.454E-01 -.290E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.26527 10.17567 10.26653 0.030487 0.257570 -0.324522
6.39770 11.30923 8.76754 -0.218071 -0.180934 -0.383846
6.94738 12.41940 9.27847 0.234759 0.415479 -0.035220
5.04941 7.83547 10.97216 -0.166851 0.098677 -0.047444
8.95135 10.03200 10.17940 0.185211 0.065165 -0.130116
4.00287 11.58337 10.72164 -0.092945 -0.052801 -0.028829
6.04845 11.31972 7.70941 0.184096 -0.323428 0.668652
7.11524 13.34134 8.71895 -0.020067 0.103430 -0.103619
7.26283 12.39916 10.33556 0.044603 0.448390 -0.379874
5.58581 6.91304 11.25952 0.033088 0.200957 -0.051861
4.81846 8.43291 11.87783 0.074860 -0.191632 -0.163129
4.09087 7.54263 10.49660 0.227165 0.080744 0.048215
9.28755 8.98888 10.28729 -0.165251 -0.067826 0.071354
8.76900 10.24990 9.11975 -0.013264 -0.147641 -0.239427
9.79749 10.68397 10.46155 -0.255557 0.043618 0.350187
3.13823 10.88950 10.74405 0.199059 0.064598 0.153276
3.76975 12.48694 11.29979 -0.038645 -0.064649 0.245695
4.13340 11.92130 9.68156 0.109005 -0.103233 -0.075049
5.83696 8.59269 10.03059 -0.155825 0.233904 0.152683
7.78384 10.31344 10.95497 -0.316104 -0.417933 0.305129
5.18996 10.98477 11.25781 0.120246 -0.462455 -0.032253
-----------------------------------------------------------------------------------
total drift: -0.004931 -0.008365 -0.002154
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.8442685121 eV
energy without entropy= -115.8559211108 energy(sigma->0) = -115.84815271
d Force = 0.7445300E-01[ 0.474E-01, 0.102E+00] d Energy = 0.7460503E-01-0.152E-03
d Force =-0.1893000E+02[-0.189E+02,-0.190E+02] d Ewald =-0.1893078E+02 0.783E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.074605 1 .order -0.074453 -0.101503 -0.047403
(g-gl).g = 0.253E+00 g.g = 0.274E+00 gl.gl = 0.439E+00
g(Force) = 0.274E+00 g(Stress)= 0.000E+00 ortho = 0.233E-02
gamma = 0.57599
trial = 0.36861
opt step = 0.69160 (harmonic = 0.69160) maximal distance =0.03679158
next E = -115.864884 (d E = -0.09522)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1055700E-01 (-0.8434136E+00)
number of electron 53.9999974 magnetization -0.0000000
augmentation part 2.4695689 magnetization -0.0000000
free energy = -0.115854818338E+03 energy without entropy= -0.115866463062E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1152852E-01 (-0.1878587E-01)
number of electron 53.9999974 magnetization -0.0000000
augmentation part 2.4790330 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9492
0.9492
free energy = -0.115866346858E+03 energy without entropy= -0.115877994069E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1746121E-02 (-0.6359817E-03)
number of electron 53.9999974 magnetization -0.0000000
augmentation part 2.4766538 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5734
0.9437 2.2032
free energy = -0.115864600737E+03 energy without entropy= -0.115876241449E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6927423E-03 (-0.7907741E-03)
number of electron 53.9999974 magnetization -0.0000000
augmentation part 2.4722454 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3173
2.1923 0.8798 0.8798
free energy = -0.115865293479E+03 energy without entropy= -0.115876931893E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.7098190E-04 (-0.1361683E-03)
number of electron 53.9999974 magnetization -0.0000000
augmentation part 2.4733004 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3392
2.4056 1.0744 1.0744 0.8025
free energy = -0.115865222497E+03 energy without entropy= -0.115876862480E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1675204E-04 (-0.5341115E-04)
number of electron 53.9999974 magnetization -0.0000000
augmentation part 2.4749711 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2400
2.3058 1.0245 1.0245 0.9226 0.9226
free energy = -0.115865239250E+03 energy without entropy= -0.115876880496E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1528276E-04 (-0.3539561E-05)
number of electron 53.9999974 magnetization -0.0000000
augmentation part 2.4747603 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3496
2.4981 1.4398 1.2694 0.8194 1.0353 1.0353
free energy = -0.115865254532E+03 energy without entropy= -0.115876896269E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3847192E-04 (-0.1920796E-05)
number of electron 53.9999974 magnetization -0.0000000
augmentation part 2.4745963 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3298
2.5312 1.5496 1.5496 0.9527 0.9527 0.9489 0.8241
free energy = -0.115865293004E+03 energy without entropy= -0.115876935141E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2282416E-04 (-0.2148490E-06)
number of electron 53.9999974 magnetization -0.0000000
augmentation part 2.4745861 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3595
2.5724 1.8975 1.5993 0.9955 0.9955 1.1066 0.8094 0.8997
free energy = -0.115865315828E+03 energy without entropy= -0.115876957874E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2906865E-04 (-0.2935084E-06)
number of electron 53.9999974 magnetization -0.0000000
augmentation part 2.4746365 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2942
2.5760 2.0136 1.0207 1.0207 1.1641 1.1641 1.0282 0.8301 0.8301
free energy = -0.115865344897E+03 energy without entropy= -0.115876987033E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1206294E-04 (-0.1175874E-06)
number of electron 53.9999974 magnetization -0.0000000
augmentation part 2.4746804 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3890
2.5741 2.4064 1.6288 1.6288 0.9992 0.9992 1.0419 1.0419 0.7848 0.7848
free energy = -0.115865356960E+03 energy without entropy= -0.115876999271E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 12) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.3839884E-04 (-0.2742579E-06)
number of electron 53.9999974 magnetization -0.0000000
augmentation part 2.4747313 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4156
3.4991 2.5399 1.5537 1.5537 1.0128 1.0128 0.9779 0.9779 0.8774 0.8774
0.6889
free energy = -0.115865395359E+03 energy without entropy= -0.115877037905E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1005287E-04 (-0.7111299E-07)
number of electron 53.9999974 magnetization -0.0000000
augmentation part 2.4747260 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4469
3.9707 2.5144 1.5488 1.5488 1.1594 1.1594 0.9822 0.9822 1.0046 1.0046
0.8057 0.6825
free energy = -0.115865405412E+03 energy without entropy= -0.115877047971E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 14) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1117807E-04 (-0.9426348E-07)
number of electron 53.9999974 magnetization -0.0000000
augmentation part 2.4746833 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4896
4.7519 2.5266 1.8539 1.2005 1.2005 0.9845 0.9845 1.1812 1.1812 1.1332
0.8434 0.8434 0.6793
free energy = -0.115865416590E+03 energy without entropy= -0.115877059120E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6931302E-05 (-0.3978971E-07)
number of electron 53.9999974 magnetization -0.0000000
augmentation part 2.4746833 magnetization 0.0000001
free energy = -0.115865423521E+03 energy without entropy= -0.115877066069E+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 -94.0101 2 -58.4591 3 -58.7207 4 -59.6434 5 -59.4193
6 -59.5402 7 -41.8868 8 -41.8845 9 -41.8975 10 -41.8439
11 -41.7997 12 -41.7494 13 -41.8653 14 -41.8232 15 -41.7064
16 -41.7709 17 -41.9172 18 -41.8696 19 -80.4362 20 -80.1820
21 -80.2684
E-fermi : -5.9953 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 -25.4218 1.00000
2 -24.8017 1.00000
3 -24.7323 1.00000
4 -18.9702 1.00000
5 -17.0499 1.00000
6 -16.6934 1.00000
7 -16.4788 1.00000
8 -13.8627 1.00000
9 -13.0044 1.00000
10 -11.9245 1.00000
11 -11.6475 1.00000
12 -11.4394 1.00000
13 -10.8973 1.00000
14 -10.6983 1.00000
15 -10.6198 1.00000
16 -10.5203 1.00000
17 -10.3789 1.00000
18 -10.3184 1.00000
19 -9.4876 1.00000
20 -8.2454 1.00000
21 -7.5558 1.00000
22 -7.4374 1.00000
23 -6.9766 1.00000
24 -6.8633 1.00000
25 -6.7261 1.00000
26 -6.6201 1.00005
27 -6.1637 0.99995
28 -1.4887 -0.00000
29 -0.4788 0.00000
30 -0.1986 0.00000
31 -0.1602 0.00000
32 0.0480 0.00000
33 0.0720 0.00000
34 0.1145 0.00000
35 0.1677 0.00000
36 0.2700 0.00000
37 0.2980 0.00000
38 0.3231 0.00000
39 0.4255 0.00000
40 0.4601 0.00000
41 0.4650 0.00000
42 0.4715 0.00000
43 0.4881 0.00000
44 0.5132 0.00000
45 0.5569 0.00000
46 0.5930 0.00000
47 0.6496 0.00000
48 0.6592 0.00000
49 0.6832 0.00000
50 0.7111 0.00000
51 0.7360 0.00000
52 0.7884 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4218 1.00000
2 -24.8017 1.00000
3 -24.7323 1.00000
4 -18.9702 1.00000
5 -17.0499 1.00000
6 -16.6934 1.00000
7 -16.4788 1.00000
8 -13.8627 1.00000
9 -13.0044 1.00000
10 -11.9245 1.00000
11 -11.6475 1.00000
12 -11.4394 1.00000
13 -10.8973 1.00000
14 -10.6983 1.00000
15 -10.6198 1.00000
16 -10.5203 1.00000
17 -10.3789 1.00000
18 -10.3184 1.00000
19 -9.4876 1.00000
20 -8.2454 1.00000
21 -7.5558 1.00000
22 -7.4374 1.00000
23 -6.9766 1.00000
24 -6.8633 1.00000
25 -6.7261 1.00000
26 -6.6201 1.00005
27 -6.1637 0.99995
28 -1.4887 -0.00000
29 -0.4788 0.00000
30 -0.1986 0.00000
31 -0.1601 0.00000
32 0.0480 0.00000
33 0.0720 0.00000
34 0.1145 0.00000
35 0.1677 0.00000
36 0.2700 0.00000
37 0.2980 0.00000
38 0.3231 0.00000
39 0.4255 0.00000
40 0.4601 0.00000
41 0.4650 0.00000
42 0.4715 0.00000
43 0.4881 0.00000
44 0.5132 0.00000
45 0.5569 0.00000
46 0.5930 0.00000
47 0.6496 0.00000
48 0.6593 0.00000
49 0.6832 0.00000
50 0.7111 0.00000
51 0.7360 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
19.658 27.434 -0.007 0.010 0.001 -0.014 0.019 0.002
27.434 38.291 -0.010 0.014 0.001 -0.019 0.026 0.002
-0.007 -0.010 4.355 0.002 0.000 8.125 0.004 0.000
0.010 0.014 0.002 4.354 -0.000 0.004 8.123 -0.000
0.001 0.001 0.000 -0.000 4.355 0.000 -0.000 8.125
-0.014 -0.019 8.125 0.004 0.000 15.168 0.007 0.000
0.019 0.026 0.004 8.123 -0.000 0.007 15.165 -0.001
0.002 0.002 0.000 -0.000 8.125 0.000 -0.001 15.168
pseudopotential strength for first ion, spin component: 2
19.658 27.434 -0.007 0.010 0.001 -0.014 0.019 0.002
27.434 38.291 -0.010 0.014 0.001 -0.019 0.026 0.002
-0.007 -0.010 4.355 0.002 0.000 8.125 0.004 0.000
0.010 0.014 0.002 4.354 -0.000 0.004 8.123 -0.000
0.001 0.001 0.000 -0.000 4.355 0.000 -0.000 8.125
-0.014 -0.019 8.125 0.004 0.000 15.168 0.007 0.000
0.019 0.026 0.004 8.123 -0.000 0.007 15.165 -0.001
0.002 0.002 0.000 -0.000 8.125 0.000 -0.001 15.168
total augmentation occupancy for first ion, spin component: 1
10.975 -5.628 -0.379 1.133 0.018 0.158 -0.466 -0.008
-5.628 3.088 0.307 -0.838 -0.017 -0.115 0.314 0.007
-0.379 0.307 5.600 0.450 0.120 -1.801 -0.240 -0.047
1.133 -0.838 0.450 4.361 0.006 -0.239 -1.292 -0.009
0.018 -0.017 0.120 0.006 5.447 -0.047 -0.010 -1.745
0.158 -0.115 -1.801 -0.239 -0.047 0.605 0.105 0.018
-0.466 0.314 -0.240 -1.292 -0.010 0.105 0.402 0.004
-0.008 0.007 -0.047 -0.009 -1.745 0.018 0.004 0.587
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
------------------------ 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 1328.75207 2255.46230 1149.45703 40.02001 -316.71477 -288.96814
Hartree 1878.17998 2845.04548 1928.34058 14.29375 -266.18970 -240.58290
E(xc) -215.55562 -215.35715 -215.48056 0.19173 -0.16622 0.01876
Local -3765.60390 -5671.32738 -3649.01186 -53.27695 582.46734 525.74910
n-local -87.62138 -93.73666 -95.97186 -1.22469 -1.74962 -2.49427
augment 13.57952 15.48813 15.50808 0.32430 0.25480 0.69147
Kinetic 842.70931 861.04536 862.96400 0.01635 2.10849 5.00482
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.6158637 -2.4357671 -3.2504267 0.3444993 0.0103169 -0.5811671
in kB -0.6162860 -0.3252109 -0.4339800 0.0459957 0.0013775 -0.0775944
external PRESSURE = -0.4584923 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
-----------------------------------------------------------------------------------------------
0.444E+01 0.203E+02 0.469E+02 -.479E+01 -.181E+02 -.496E+02 0.349E+00 -.201E+01 0.236E+01 0.745E-04 -.144E-03 0.578E-04
0.317E+02 0.351E+01 0.203E+03 -.328E+02 -.761E+01 -.203E+03 0.736E+00 0.356E+01 -.290E+00 0.504E-04 -.143E-03 -.815E-05
-.746E+02 -.217E+03 0.567E+02 0.752E+02 0.218E+03 -.567E+02 -.236E+00 -.216E+00 -.473E+00 0.606E-04 -.227E-04 0.160E-04
0.111E+03 0.187E+03 -.947E+02 -.115E+03 -.191E+03 0.992E+02 0.334E+01 0.385E+01 -.435E+01 0.398E-03 0.268E-03 -.323E-03
-.237E+03 0.490E+02 0.502E+02 0.242E+03 -.502E+02 -.537E+02 -.528E+01 0.182E+01 0.359E+01 0.232E-04 -.150E-03 0.359E-04
0.219E+03 -.110E+03 0.410E+01 -.225E+03 0.113E+03 -.637E+01 0.540E+01 -.311E+01 0.230E+01 0.286E-03 -.458E-04 0.353E-04
0.208E+02 -.454E+01 0.846E+02 -.222E+02 0.428E+01 -.888E+02 0.166E+01 0.104E-01 0.501E+01 0.191E-04 -.292E-04 -.250E-04
-.175E+02 -.737E+02 0.390E+02 0.182E+02 0.779E+02 -.416E+02 -.849E+00 -.460E+01 0.277E+01 0.746E-05 -.101E-04 -.115E-04
-.327E+02 -.535E+02 -.463E+02 0.344E+02 0.538E+02 0.517E+02 -.168E+01 0.305E-01 -.553E+01 0.110E-04 -.347E-04 0.390E-04
-.177E+02 0.791E+02 -.278E+02 0.204E+02 -.836E+02 0.292E+02 -.268E+01 0.466E+01 -.148E+01 0.982E-04 0.783E-06 -.413E-04
0.330E+02 0.570E+01 -.719E+02 -.341E+02 -.304E+01 0.762E+02 0.122E+01 -.287E+01 -.451E+01 0.796E-04 0.617E-04 -.306E-04
0.715E+02 0.444E+02 0.180E+02 -.758E+02 -.458E+02 -.202E+02 0.471E+01 0.145E+01 0.226E+01 0.709E-04 0.358E-04 -.569E-04
-.550E+02 0.688E+02 -.264E+01 0.568E+02 -.748E+02 0.335E+01 -.177E+01 0.554E+01 -.659E+00 0.617E-04 -.818E-04 -.970E-05
-.368E+02 -.220E+01 0.736E+02 0.358E+02 0.330E+01 -.795E+02 0.879E+00 -.125E+01 0.556E+01 0.182E-04 -.441E-04 -.506E-04
-.819E+02 -.326E+02 -.139E+02 0.860E+02 0.359E+02 0.155E+02 -.425E+01 -.326E+01 -.137E+01 0.669E-04 -.233E-04 0.145E-04
0.833E+02 0.233E+02 -.319E+01 -.873E+02 -.266E+02 0.343E+01 0.422E+01 0.342E+01 -.132E+00 0.308E-04 0.406E-05 -.712E-05
0.434E+02 -.689E+02 -.375E+02 -.447E+02 0.738E+02 0.408E+02 0.129E+01 -.477E+01 -.301E+01 0.217E-04 0.232E-04 0.748E-05
0.368E+02 -.400E+02 0.607E+02 -.361E+02 0.417E+02 -.663E+02 -.653E+00 -.176E+01 0.536E+01 0.444E-04 -.969E-06 -.160E-04
-.371E+01 0.210E+03 0.168E+03 0.153E+02 -.221E+03 -.199E+03 -.116E+02 0.112E+02 0.302E+02 0.254E-04 0.377E-03 -.389E-03
-.159E+03 -.126E+02 -.227E+03 0.158E+03 0.234E+02 0.261E+03 0.110E+01 -.112E+02 -.338E+02 -.249E-03 0.443E-05 0.310E-03
0.759E+02 -.747E+02 -.250E+03 -.650E+02 0.763E+02 0.284E+03 -.110E+02 -.193E+01 -.334E+02 0.610E-03 -.277E-04 0.179E-03
-----------------------------------------------------------------------------------------------
0.152E+02 0.135E+01 0.297E+02 0.284E-13 0.711E-13 -.114E-12 -.152E+02 -.137E+01 -.297E+02 0.181E-02 0.181E-04 -.274E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.26535 10.18309 10.26690 0.002624 0.230673 -0.337986
6.39672 11.30870 8.76505 -0.381654 -0.531657 -0.554188
6.94737 12.41092 9.27370 0.389682 1.279755 -0.456225
5.05996 7.84171 10.95789 -0.460576 0.048270 0.140082
8.93916 10.02382 10.18150 0.073984 0.574132 0.143796
4.01301 11.58556 10.72773 -0.073082 -0.442685 0.031200
6.04320 11.30017 7.70441 0.243075 -0.245764 0.778762
7.11849 13.34779 8.70715 -0.097036 -0.329952 0.120891
7.26232 12.41156 10.32352 0.085152 0.348872 -0.160418
5.59927 6.92208 11.24801 0.051656 0.181300 -0.095557
4.82308 8.43021 11.87218 0.111704 -0.205823 -0.235683
4.09345 7.54624 10.48953 0.344646 0.077278 0.086841
9.25975 8.99423 10.30414 0.021057 -0.527363 0.060989
8.75951 10.24615 9.12760 -0.040924 -0.151371 -0.386399
9.78044 10.67936 10.47223 -0.221559 -0.003522 0.294450
3.15541 10.87926 10.75847 0.234255 0.135913 0.112486
3.77093 12.47996 11.30288 -0.051558 0.133600 0.342739
4.14688 11.91113 9.68833 0.079868 -0.036242 -0.165917
5.82802 8.60770 10.02089 -0.064682 0.200871 0.028513
7.77367 10.31488 10.96262 -0.178786 -0.417128 0.258226
5.20580 10.99084 11.26625 -0.067846 -0.319158 -0.006600
-----------------------------------------------------------------------------------
total drift: -0.005763 -0.013945 -0.006485
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.8654235210 eV
energy without entropy= -115.8770660687 energy(sigma->0) = -115.86930437
d Force = 0.2102630E-01[ 0.518E-03, 0.415E-01] d Energy = 0.2115501E-01-0.129E-03
d Force =-0.1645681E+02[-0.164E+02,-0.165E+02] d Ewald =-0.1645734E+02 0.530E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5230553E-01 (-0.1037237E+01)
number of electron 53.9999981 magnetization -0.0000000
augmentation part 2.4716947 magnetization -0.0000000
free energy = -0.115917722121E+03 energy without entropy= -0.115929364960E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1324155E-01 (-0.2300191E-01)
number of electron 53.9999981 magnetization -0.0000000
augmentation part 2.4795124 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9361
0.9361
free energy = -0.115930963675E+03 energy without entropy= -0.115942604886E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.2251315E-02 (-0.8500909E-03)
number of electron 53.9999981 magnetization -0.0000000
augmentation part 2.4770525 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5070
0.9862 2.0278
free energy = -0.115928712360E+03 energy without entropy= -0.115940345433E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.6684463E-03 (-0.7999839E-03)
number of electron 53.9999981 magnetization -0.0000000
augmentation part 2.4733215 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3961
2.1260 1.0311 1.0311
free energy = -0.115929380807E+03 energy without entropy= -0.115941010726E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1499241E-04 (-0.1569569E-03)
number of electron 53.9999981 magnetization -0.0000000
augmentation part 2.4745452 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3763
2.3794 1.1823 1.1823 0.7613
free energy = -0.115929395799E+03 energy without entropy= -0.115941027481E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3232307E-04 (-0.4109255E-04)
number of electron 53.9999981 magnetization -0.0000000
augmentation part 2.4757641 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2593
2.2923 1.0611 1.0611 0.9409 0.9409
free energy = -0.115929428122E+03 energy without entropy= -0.115941060710E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.2861788E-05 (-0.5983165E-05)
number of electron 53.9999981 magnetization -0.0000000
augmentation part 2.4757641 magnetization -0.0000000
free energy = -0.115929425260E+03 energy without entropy= -0.115941057564E+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 -93.9354 2 -58.4896 3 -58.7762 4 -59.6077 5 -59.4097
6 -59.5286 7 -42.0481 8 -41.9845 9 -41.9718 10 -41.8101
11 -41.8010 12 -41.7705 13 -41.8684 14 -41.8470 15 -41.7703
16 -41.8136 17 -41.9015 18 -41.8732 19 -80.4044 20 -80.1581
21 -80.2402
E-fermi : -5.9781 XC(G=0): -0.2638 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4215 1.00000
2 -24.7896 1.00000
3 -24.7033 1.00000
4 -18.9104 1.00000
5 -17.0518 1.00000
6 -16.6940 1.00000
7 -16.4774 1.00000
8 -13.9818 1.00000
9 -13.0012 1.00000
10 -11.9300 1.00000
11 -11.6290 1.00000
12 -11.4327 1.00000
13 -10.8978 1.00000
14 -10.7070 1.00000
15 -10.6325 1.00000
16 -10.5094 1.00000
17 -10.3790 1.00000
18 -10.2958 1.00000
19 -9.5279 1.00000
20 -8.2708 1.00000
21 -7.5600 1.00000
22 -7.4542 1.00000
23 -6.9649 1.00000
24 -6.8527 1.00000
25 -6.7466 1.00000
26 -6.6109 1.00004
27 -6.1465 0.99996
28 -1.6130 -0.00000
29 -0.4806 0.00000
30 -0.2036 0.00000
31 -0.1474 0.00000
32 0.0505 0.00000
33 0.0637 0.00000
34 0.1109 0.00000
35 0.1956 0.00000
36 0.2720 0.00000
37 0.2935 0.00000
38 0.3092 0.00000
39 0.4207 0.00000
40 0.4495 0.00000
41 0.4599 0.00000
42 0.4660 0.00000
43 0.4814 0.00000
44 0.5072 0.00000
45 0.5591 0.00000
46 0.5915 0.00000
47 0.6395 0.00000
48 0.6579 0.00000
49 0.6765 0.00000
50 0.7107 0.00000
51 0.7354 0.00000
52 0.7847 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4215 1.00000
2 -24.7896 1.00000
3 -24.7033 1.00000
4 -18.9104 1.00000
5 -17.0518 1.00000
6 -16.6940 1.00000
7 -16.4774 1.00000
8 -13.9818 1.00000
9 -13.0012 1.00000
10 -11.9300 1.00000
11 -11.6290 1.00000
12 -11.4327 1.00000
13 -10.8978 1.00000
14 -10.7070 1.00000
15 -10.6325 1.00000
16 -10.5094 1.00000
17 -10.3790 1.00000
18 -10.2958 1.00000
19 -9.5279 1.00000
20 -8.2708 1.00000
21 -7.5600 1.00000
22 -7.4542 1.00000
23 -6.9649 1.00000
24 -6.8527 1.00000
25 -6.7466 1.00000
26 -6.6109 1.00004
27 -6.1465 0.99996
28 -1.6130 -0.00000
29 -0.4806 0.00000
30 -0.2036 0.00000
31 -0.1474 0.00000
32 0.0505 0.00000
33 0.0637 0.00000
34 0.1109 0.00000
35 0.1956 0.00000
36 0.2720 0.00000
37 0.2935 0.00000
38 0.3092 0.00000
39 0.4207 0.00000
40 0.4495 0.00000
41 0.4599 0.00000
42 0.4660 0.00000
43 0.4814 0.00000
44 0.5072 0.00000
45 0.5591 0.00000
46 0.5915 0.00000
47 0.6395 0.00000
48 0.6579 0.00000
49 0.6765 0.00000
50 0.7107 0.00000
51 0.7354 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
19.652 27.426 -0.007 0.009 0.001 -0.013 0.016 0.002
27.426 38.280 -0.010 0.012 0.001 -0.018 0.023 0.002
-0.007 -0.010 4.355 0.002 0.000 8.125 0.004 0.000
0.009 0.012 0.002 4.354 -0.000 0.004 8.123 -0.000
0.001 0.001 0.000 -0.000 4.355 0.000 -0.000 8.125
-0.013 -0.018 8.125 0.004 0.000 15.169 0.007 0.000
0.016 0.023 0.004 8.123 -0.000 0.007 15.165 -0.001
0.002 0.002 0.000 -0.000 8.125 0.000 -0.001 15.168
pseudopotential strength for first ion, spin component: 2
19.652 27.426 -0.007 0.009 0.001 -0.013 0.016 0.002
27.426 38.280 -0.010 0.012 0.001 -0.018 0.023 0.002
-0.007 -0.010 4.355 0.002 0.000 8.125 0.004 0.000
0.009 0.012 0.002 4.354 -0.000 0.004 8.123 -0.000
0.001 0.001 0.000 -0.000 4.355 0.000 -0.000 8.125
-0.013 -0.018 8.125 0.004 0.000 15.169 0.007 0.000
0.016 0.023 0.004 8.123 -0.000 0.007 15.165 -0.001
0.002 0.002 0.000 -0.000 8.125 0.000 -0.001 15.168
total augmentation occupancy for first ion, spin component: 1
11.214 -5.769 -0.389 1.193 0.012 0.163 -0.494 -0.005
-5.769 3.168 0.315 -0.871 -0.012 -0.119 0.331 0.005
-0.389 0.315 5.652 0.470 0.120 -1.821 -0.247 -0.047
1.193 -0.871 0.470 4.522 0.028 -0.246 -1.351 -0.018
0.012 -0.012 0.120 0.028 5.526 -0.047 -0.018 -1.775
0.163 -0.119 -1.821 -0.246 -0.047 0.612 0.108 0.018
-0.494 0.331 -0.247 -1.351 -0.018 0.108 0.423 0.007
-0.005 0.005 -0.047 -0.018 -1.775 0.018 0.007 0.598
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
------------------------ 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 1322.37733 2254.83408 1168.05444 44.75120 -313.94222 -284.93708
Hartree 1874.35147 2847.70000 1941.25682 17.40896 -262.71438 -237.67679
E(xc) -215.67630 -215.47499 -215.58404 0.20144 -0.16733 0.01519
Local -3755.52351 -5674.10695 -3679.71774 -61.01138 575.70946 518.91953
n-local -87.62176 -93.84199 -95.79948 -1.26837 -1.67681 -2.43954
augment 13.59980 15.50971 15.45699 0.31711 0.27148 0.67893
Kinetic 843.79961 861.81746 862.64433 -0.39121 2.11335 4.80087
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7492137 -2.6185398 -2.7445441 0.0077382 -0.4064488 -0.6388909
in kB -0.5005754 -0.3496138 -0.3664372 0.0010332 -0.0542669 -0.0853014
external PRESSURE = -0.4055421 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+01 0.183E+02 0.497E+02 -.417E+01 -.161E+02 -.519E+02 0.318E+00 -.204E+01 0.195E+01 0.376E-02 0.876E-03 -.958E-02
0.304E+02 0.678E+00 0.201E+03 -.312E+02 -.420E+01 -.201E+03 0.103E+01 0.386E+01 -.207E-02 0.981E-03 -.180E-02 -.951E-02
-.741E+02 -.213E+03 0.589E+02 0.744E+02 0.214E+03 -.592E+02 -.421E+00 -.517E+00 -.551E+00 0.554E-02 0.645E-02 -.722E-02
0.110E+03 0.190E+03 -.941E+02 -.114E+03 -.193E+03 0.986E+02 0.336E+01 0.387E+01 -.428E+01 0.267E-02 0.149E-02 -.621E-02
-.237E+03 0.481E+02 0.513E+02 0.242E+03 -.494E+02 -.546E+02 -.536E+01 0.169E+01 0.363E+01 0.839E-03 0.218E-03 -.574E-03
0.219E+03 -.111E+03 0.352E+01 -.225E+03 0.114E+03 -.577E+01 0.542E+01 -.302E+01 0.237E+01 -.453E-03 -.595E-03 -.243E-02
0.210E+02 -.379E+01 0.854E+02 -.227E+02 0.350E+01 -.903E+02 0.174E+01 0.972E-01 0.524E+01 0.101E-02 0.370E-03 -.954E-04
-.174E+02 -.737E+02 0.393E+02 0.182E+02 0.783E+02 -.422E+02 -.854E+00 -.470E+01 0.284E+01 0.912E-03 0.317E-03 -.182E-03
-.327E+02 -.536E+02 -.461E+02 0.345E+02 0.539E+02 0.517E+02 -.168E+01 -.205E-01 -.561E+01 0.160E-02 0.151E-02 -.161E-02
-.183E+02 0.791E+02 -.276E+02 0.210E+02 -.835E+02 0.290E+02 -.272E+01 0.461E+01 -.148E+01 0.626E-03 -.281E-03 -.822E-03
0.330E+02 0.634E+01 -.724E+02 -.342E+02 -.360E+01 0.769E+02 0.122E+01 -.284E+01 -.460E+01 -.217E-03 -.118E-03 -.990E-03
0.718E+02 0.449E+02 0.179E+02 -.763E+02 -.463E+02 -.202E+02 0.478E+01 0.148E+01 0.227E+01 0.985E-04 0.214E-03 -.858E-03
-.546E+02 0.693E+02 -.337E+01 0.564E+02 -.754E+02 0.413E+01 -.167E+01 0.558E+01 -.755E+00 0.290E-03 0.289E-03 -.403E-03
-.370E+02 -.183E+01 0.735E+02 0.361E+02 0.290E+01 -.794E+02 0.870E+00 -.121E+01 0.557E+01 -.246E-03 0.641E-03 -.127E-02
-.823E+02 -.328E+02 -.146E+02 0.865E+02 0.362E+02 0.164E+02 -.431E+01 -.332E+01 -.148E+01 0.475E-03 0.773E-03 -.213E-03
0.835E+02 0.238E+02 -.391E+01 -.877E+02 -.273E+02 0.417E+01 0.425E+01 0.352E+01 -.194E+00 -.301E-03 0.393E-03 -.366E-03
0.438E+02 -.687E+02 -.375E+02 -.452E+02 0.735E+02 0.408E+02 0.133E+01 -.473E+01 -.300E+01 -.354E-03 0.992E-03 0.324E-04
0.369E+02 -.398E+02 0.607E+02 -.362E+02 0.415E+02 -.662E+02 -.690E+00 -.172E+01 0.536E+01 0.823E-03 0.396E-03 -.166E-02
-.666E+00 0.209E+03 0.171E+03 0.118E+02 -.220E+03 -.201E+03 -.111E+02 0.106E+02 0.304E+02 -.171E-02 0.150E-01 -.965E-02
-.161E+03 -.120E+02 -.229E+03 0.160E+03 0.222E+02 0.264E+03 0.910E+00 -.105E+02 -.343E+02 0.585E-02 -.619E-02 -.123E-01
0.757E+02 -.775E+02 -.253E+03 -.647E+02 0.793E+02 0.287E+03 -.112E+02 -.195E+01 -.337E+02 0.112E-03 0.532E-02 -.155E-01
-----------------------------------------------------------------------------------------------
0.148E+02 0.114E+01 0.305E+02 -.284E-13 0.995E-13 -.568E-13 -.148E+02 -.118E+01 -.304E+02 0.223E-01 0.263E-01 -.815E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.26547 10.19384 10.26245 -0.022445 0.122666 -0.268133
6.39028 11.30057 8.75463 0.237219 0.340413 0.288969
6.95294 12.42067 9.26238 -0.127035 0.286786 -0.841629
5.06399 7.84868 10.94555 -0.327447 -0.025106 0.198326
8.92797 10.02380 10.18567 -0.140221 0.411808 0.269878
4.02216 11.58144 10.73431 0.076307 -0.352902 0.114338
6.04141 11.27699 7.71051 0.101820 -0.196104 0.316727
7.12038 13.34956 8.69701 -0.060716 -0.155948 -0.030622
7.26302 12.42901 10.30913 0.117027 0.289812 -0.028162
5.61354 6.93376 11.23506 0.031143 0.177632 -0.137508
4.82932 8.42454 11.86313 0.076144 -0.104355 -0.132832
4.10097 7.55097 10.48366 0.223023 0.014272 0.023949
9.23210 8.99207 10.32194 0.113052 -0.541879 0.001949
8.74937 10.24021 9.12997 -0.038180 -0.135144 -0.343911
9.76013 10.67468 10.48718 -0.046517 0.093101 0.283657
3.17604 10.87089 10.77458 0.093038 0.040961 0.071832
3.77138 12.47485 11.31088 -0.010734 0.104310 0.282203
4.16157 11.90038 9.69278 0.020405 -0.019060 -0.123915
5.81810 8.62566 10.01153 -0.052180 0.112771 -0.067746
7.76090 10.31036 10.97400 -0.009549 -0.314310 0.118339
5.22076 10.99239 11.27464 -0.254154 -0.149722 0.004296
-----------------------------------------------------------------------------------
total drift: -0.008841 -0.007165 -0.013991
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.9294252603 eV
energy without entropy= -115.9410575636 energy(sigma->0) = -115.93330269
d Force = 0.6407768E-01[ 0.381E-01, 0.901E-01] d Energy = 0.6400174E-01 0.759E-04
d Force =-0.1159396E+02[-0.115E+02,-0.117E+02] d Ewald =-0.1159450E+02 0.540E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.064002 1 .order -0.064078 -0.090079 -0.038076
(g-gl).g = 0.301E+00 g.g = 0.302E+00 gl.gl = 0.274E+00
g(Force) = 0.302E+00 g(Stress)= 0.000E+00 ortho = 0.160E-02
gamma = 1.09686
trial = 0.29611
opt step = 0.51292 (harmonic = 0.51292) maximal distance =0.03572564
next E = -115.943441 (d E = -0.07802)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8116323E-02 (-0.5569927E+00)
number of electron 54.0000002 magnetization 0.0000000
augmentation part 2.4729271 magnetization -0.0000000
free energy = -0.115937544445E+03 energy without entropy= -0.115949177191E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 2) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.6912455E-02 (-0.1223254E-01)
number of electron 54.0000001 magnetization 0.0000000
augmentation part 2.4785929 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9556
0.9556
free energy = -0.115944456900E+03 energy without entropy= -0.115956089412E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.1238142E-02 (-0.4288458E-03)
number of electron 54.0000001 magnetization 0.0000000
augmentation part 2.4768323 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5150
0.9905 2.0395
free energy = -0.115943218758E+03 energy without entropy= -0.115954846386E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4441594E-03 (-0.4160693E-03)
number of electron 54.0000002 magnetization 0.0000000
augmentation part 2.4741597 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4092
2.1566 1.0355 1.0355
free energy = -0.115943662918E+03 energy without entropy= -0.115955288279E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1919937E-04 (-0.8009620E-04)
number of electron 54.0000002 magnetization 0.0000000
augmentation part 2.4750370 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3778
2.3935 1.1776 1.1776 0.7623
free energy = -0.115943682117E+03 energy without entropy= -0.115955308907E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2802665E-04 (-0.2121435E-04)
number of electron 54.0000001 magnetization 0.0000000
augmentation part 2.4758979 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2589
2.3031 1.0718 1.0718 0.9240 0.9240
free energy = -0.115943710144E+03 energy without entropy= -0.115955337598E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4726107E-05 (-0.2885644E-05)
number of electron 54.0000001 magnetization 0.0000000
augmentation part 2.4758979 magnetization -0.0000000
free energy = -0.115943714870E+03 energy without entropy= -0.115955342009E+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 -93.8820 2 -58.5140 3 -58.8181 4 -59.5803 5 -59.4031
6 -59.5187 7 -42.1733 8 -42.0606 9 -42.0273 10 -41.7823
11 -41.7993 12 -41.7841 13 -41.8696 14 -41.8650 15 -41.8180
16 -41.8434 17 -41.8886 18 -41.8748 19 -80.3808 20 -80.1404
21 -80.2182
E-fermi : -5.9631 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 -25.4197 1.00000
2 -24.7792 1.00000
3 -24.6802 1.00000
4 -18.8693 1.00000
5 -17.0517 1.00000
6 -16.6930 1.00000
7 -16.4746 1.00000
8 -14.0734 1.00000
9 -12.9965 1.00000
10 -11.9339 1.00000
11 -11.6154 1.00000
12 -11.4276 1.00000
13 -10.8971 1.00000
14 -10.7131 1.00000
15 -10.6419 1.00000
16 -10.5026 1.00000
17 -10.3747 1.00000
18 -10.2701 1.00000
19 -9.5591 1.00000
20 -8.2893 1.00000
21 -7.5615 1.00000
22 -7.4657 1.00000
23 -6.9650 1.00000
24 -6.8407 1.00000
25 -6.7537 1.00000
26 -6.6011 1.00003
27 -6.1314 0.99997
28 -1.7040 -0.00000
29 -0.4766 0.00000
30 -0.2009 0.00000
31 -0.1386 0.00000
32 0.0505 0.00000
33 0.0646 0.00000
34 0.1152 0.00000
35 0.2167 0.00000
36 0.2709 0.00000
37 0.2908 0.00000
38 0.3088 0.00000
39 0.4243 0.00000
40 0.4450 0.00000
41 0.4572 0.00000
42 0.4631 0.00000
43 0.4797 0.00000
44 0.5055 0.00000
45 0.5542 0.00000
46 0.5886 0.00000
47 0.6355 0.00000
48 0.6544 0.00000
49 0.6746 0.00000
50 0.7073 0.00000
51 0.7341 0.00000
52 0.7824 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4197 1.00000
2 -24.7792 1.00000
3 -24.6802 1.00000
4 -18.8693 1.00000
5 -17.0517 1.00000
6 -16.6930 1.00000
7 -16.4746 1.00000
8 -14.0734 1.00000
9 -12.9965 1.00000
10 -11.9339 1.00000
11 -11.6154 1.00000
12 -11.4276 1.00000
13 -10.8971 1.00000
14 -10.7131 1.00000
15 -10.6419 1.00000
16 -10.5026 1.00000
17 -10.3747 1.00000
18 -10.2701 1.00000
19 -9.5591 1.00000
20 -8.2893 1.00000
21 -7.5615 1.00000
22 -7.4657 1.00000
23 -6.9650 1.00000
24 -6.8407 1.00000
25 -6.7537 1.00000
26 -6.6011 1.00003
27 -6.1314 0.99997
28 -1.7040 -0.00000
29 -0.4766 0.00000
30 -0.2009 0.00000
31 -0.1386 0.00000
32 0.0505 0.00000
33 0.0646 0.00000
34 0.1152 0.00000
35 0.2167 0.00000
36 0.2709 0.00000
37 0.2908 0.00000
38 0.3088 0.00000
39 0.4243 0.00000
40 0.4449 0.00000
41 0.4572 0.00000
42 0.4631 0.00000
43 0.4797 0.00000
44 0.5055 0.00000
45 0.5542 0.00000
46 0.5886 0.00000
47 0.6354 0.00000
48 0.6544 0.00000
49 0.6746 0.00000
50 0.7073 0.00000
51 0.7341 0.00000
52 0.7824 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.648 27.420 -0.006 0.008 0.001 -0.012 0.015 0.002
27.420 38.272 -0.009 0.011 0.001 -0.017 0.020 0.003
-0.006 -0.009 4.355 0.002 0.000 8.126 0.004 0.000
0.008 0.011 0.002 4.354 -0.000 0.004 8.123 -0.000
0.001 0.001 0.000 -0.000 4.355 0.000 -0.000 8.126
-0.012 -0.017 8.126 0.004 0.000 15.169 0.007 0.000
0.015 0.020 0.004 8.123 -0.000 0.007 15.165 -0.001
0.002 0.003 0.000 -0.000 8.126 0.000 -0.001 15.169
pseudopotential strength for first ion, spin component: 2
19.648 27.420 -0.006 0.008 0.001 -0.012 0.015 0.002
27.420 38.272 -0.009 0.011 0.001 -0.017 0.020 0.003
-0.006 -0.009 4.355 0.002 0.000 8.126 0.004 0.000
0.008 0.011 0.002 4.354 -0.000 0.004 8.123 -0.000
0.001 0.001 0.000 -0.000 4.355 0.000 -0.000 8.126
-0.012 -0.017 8.126 0.004 0.000 15.169 0.007 0.000
0.015 0.020 0.004 8.123 -0.000 0.007 15.165 -0.001
0.002 0.003 0.000 -0.000 8.126 0.000 -0.001 15.169
total augmentation occupancy for first ion, spin component: 1
11.385 -5.869 -0.397 1.237 0.006 0.167 -0.514 -0.003
-5.869 3.224 0.321 -0.895 -0.008 -0.121 0.343 0.004
-0.397 0.321 5.687 0.484 0.120 -1.834 -0.252 -0.047
1.237 -0.895 0.484 4.640 0.044 -0.251 -1.394 -0.024
0.006 -0.008 0.120 0.044 5.580 -0.047 -0.024 -1.795
0.167 -0.121 -1.834 -0.251 -0.047 0.617 0.110 0.018
-0.514 0.343 -0.252 -1.394 -0.024 0.110 0.439 0.010
-0.003 0.004 -0.047 -0.024 -1.795 0.018 0.010 0.606
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1317.58004 2254.28586 1181.81189 48.12556 -311.85511 -281.88645
Hartree 1871.49940 2849.53549 1950.74940 19.62795 -260.15865 -235.49053
E(xc) -215.76294 -215.55970 -215.65925 0.20817 -0.16814 0.01247
Local -3747.97819 -5675.91990 -3702.34552 -66.50448 570.72268 513.78096
n-local -87.62485 -93.92189 -95.65710 -1.30058 -1.62656 -2.39118
augment 13.61317 15.52103 15.41615 0.31204 0.28415 0.66919
Kinetic 844.61676 862.38693 862.41628 -0.68897 2.12992 4.65669
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1124611 -2.7280437 -2.3240121 -0.2202981 -0.6717019 -0.6488490
in kB -0.4155596 -0.3642342 -0.3102900 -0.0294131 -0.0896821 -0.0866309
external PRESSURE = -0.3633612 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
-----------------------------------------------------------------------------------------------
0.335E+01 0.168E+02 0.517E+02 -.370E+01 -.147E+02 -.536E+02 0.305E+00 -.206E+01 0.165E+01 0.332E-02 0.117E-02 -.866E-02
0.294E+02 -.141E+01 0.200E+03 -.300E+02 -.174E+01 -.200E+03 0.125E+01 0.408E+01 0.210E+00 0.121E-02 -.113E-02 -.832E-02
-.737E+02 -.211E+03 0.604E+02 0.738E+02 0.211E+03 -.609E+02 -.553E+00 -.729E+00 -.605E+00 0.483E-02 0.558E-02 -.632E-02
0.110E+03 0.191E+03 -.936E+02 -.114E+03 -.195E+03 0.981E+02 0.338E+01 0.389E+01 -.423E+01 0.245E-02 0.148E-02 -.573E-02
-.237E+03 0.476E+02 0.520E+02 0.242E+03 -.489E+02 -.553E+02 -.542E+01 0.160E+01 0.366E+01 0.121E-02 0.792E-03 -.154E-02
0.219E+03 -.111E+03 0.310E+01 -.225E+03 0.114E+03 -.533E+01 0.544E+01 -.296E+01 0.242E+01 -.267E-03 0.212E-03 -.266E-02
0.212E+02 -.323E+01 0.860E+02 -.231E+02 0.289E+01 -.915E+02 0.181E+01 0.167E+00 0.542E+01 0.937E-03 0.358E-03 -.210E-03
-.174E+02 -.738E+02 0.396E+02 0.182E+02 0.785E+02 -.427E+02 -.857E+00 -.477E+01 0.290E+01 0.851E-03 0.402E-03 -.312E-03
-.327E+02 -.537E+02 -.459E+02 0.345E+02 0.540E+02 0.516E+02 -.167E+01 -.590E-01 -.566E+01 0.139E-02 0.135E-02 -.143E-02
-.187E+02 0.791E+02 -.275E+02 0.215E+02 -.835E+02 0.288E+02 -.275E+01 0.457E+01 -.148E+01 0.599E-03 -.207E-03 -.816E-03
0.330E+02 0.682E+01 -.727E+02 -.342E+02 -.403E+01 0.773E+02 0.122E+01 -.282E+01 -.466E+01 -.132E-03 -.469E-04 -.923E-03
0.720E+02 0.452E+02 0.179E+02 -.767E+02 -.468E+02 -.202E+02 0.483E+01 0.151E+01 0.227E+01 0.139E-03 0.222E-03 -.842E-03
-.544E+02 0.697E+02 -.391E+01 0.561E+02 -.758E+02 0.469E+01 -.159E+01 0.561E+01 -.826E+00 0.328E-03 0.283E-03 -.509E-03
-.371E+02 -.156E+01 0.735E+02 0.362E+02 0.262E+01 -.794E+02 0.864E+00 -.118E+01 0.557E+01 -.150E-03 0.648E-03 -.122E-02
-.825E+02 -.329E+02 -.151E+02 0.869E+02 0.364E+02 0.170E+02 -.434E+01 -.337E+01 -.157E+01 0.480E-03 0.789E-03 -.340E-03
0.837E+02 0.241E+02 -.445E+01 -.880E+02 -.277E+02 0.473E+01 0.427E+01 0.359E+01 -.240E+00 -.244E-03 0.425E-03 -.406E-03
0.441E+02 -.684E+02 -.375E+02 -.455E+02 0.732E+02 0.407E+02 0.136E+01 -.470E+01 -.300E+01 -.262E-03 0.907E-03 -.132E-03
0.370E+02 -.397E+02 0.607E+02 -.363E+02 0.414E+02 -.661E+02 -.717E+00 -.169E+01 0.536E+01 0.759E-03 0.438E-03 -.146E-02
0.160E+01 0.209E+03 0.173E+03 0.913E+01 -.219E+03 -.203E+03 -.108E+02 0.102E+02 0.305E+02 -.614E-03 0.119E-01 -.926E-02
-.162E+03 -.116E+02 -.231E+03 0.161E+03 0.213E+02 0.265E+03 0.793E+00 -.995E+01 -.347E+02 0.548E-02 -.392E-02 -.110E-01
0.755E+02 -.795E+02 -.255E+03 -.646E+02 0.814E+02 0.289E+03 -.113E+02 -.196E+01 -.339E+02 0.842E-03 0.467E-02 -.135E-01
-----------------------------------------------------------------------------------------------
0.144E+02 0.984E+00 0.310E+02 -.426E-13 -.426E-13 -.568E-13 -.145E+02 -.103E+01 -.310E+02 0.231E-01 0.263E-01 -.756E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.26556 10.20172 10.25919 -0.038077 0.033524 -0.214126
6.38557 11.29462 8.74699 0.675144 0.934566 0.904023
6.95701 12.42781 9.25409 -0.482294 -0.394273 -1.093717
5.06694 7.85378 10.93651 -0.222589 -0.075914 0.236873
8.91977 10.02378 10.18873 -0.297831 0.284975 0.362307
4.02886 11.57842 10.73913 0.183849 -0.286521 0.177519
6.04009 11.26002 7.71498 -0.011312 -0.167446 -0.049685
7.12176 13.35086 8.68959 -0.033783 -0.021317 -0.146225
7.26353 12.44179 10.29859 0.139465 0.248503 0.071089
5.62399 6.94232 11.22558 0.015376 0.177490 -0.169897
4.83389 8.42040 11.85650 0.050257 -0.030746 -0.058446
4.10647 7.55443 10.47937 0.132497 -0.032202 -0.023958
9.21185 8.99049 10.33498 0.179123 -0.545872 -0.042657
8.74195 10.23587 9.13171 -0.036200 -0.122657 -0.313602
9.74527 10.67125 10.49812 0.082300 0.166469 0.278421
3.19114 10.86477 10.78637 -0.009618 -0.029835 0.043354
3.77171 12.47111 11.31673 0.019397 0.082951 0.237249
4.17232 11.89251 9.69603 -0.024060 -0.006540 -0.093749
5.81085 8.63881 10.00468 -0.046704 0.051260 -0.137217
7.75155 10.30705 10.98234 0.117149 -0.242930 0.016020
5.23172 10.99353 11.28079 -0.392088 -0.023483 0.016424
-----------------------------------------------------------------------------------
total drift: -0.000737 -0.016508 -0.003325
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.9437148698 eV
energy without entropy= -115.9553420087 energy(sigma->0) = -115.94759058
d Force = 0.1428782E-01[ 0.696E-03, 0.279E-01] d Energy = 0.1428961E-01-0.179E-05
d Force =-0.8411750E+01[-0.838E+01,-0.845E+01] d Ewald =-0.8411957E+01 0.207E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3980104E-01 (-0.1219804E+01)
number of electron 54.0000025 magnetization 0.0000000
augmentation part 2.4738572 magnetization 0.0000000
free energy = -0.115983511188E+03 energy without entropy= -0.115995126529E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 2) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1632705E-01 (-0.2515346E-01)
number of electron 54.0000024 magnetization -0.0000000
augmentation part 2.4832550 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9494
0.9494
free energy = -0.115999838239E+03 energy without entropy= -0.116011455907E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.2488771E-02 (-0.9093639E-03)
number of electron 54.0000024 magnetization -0.0000000
augmentation part 2.4801926 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5699
0.9318 2.2080
free energy = -0.115997349468E+03 energy without entropy= -0.116008967560E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8627750E-03 (-0.9820558E-03)
number of electron 54.0000024 magnetization -0.0000000
augmentation part 2.4762811 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4080
2.1769 1.0235 1.0235
free energy = -0.115998212243E+03 energy without entropy= -0.116009831362E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.7735540E-04 (-0.2050970E-03)
number of electron 54.0000024 magnetization -0.0000000
augmentation part 2.4776637 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3559
2.3606 1.1498 1.1498 0.7632
free energy = -0.115998134888E+03 energy without entropy= -0.116009754365E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4913916E-04 (-0.4572014E-04)
number of electron 54.0000024 magnetization -0.0000000
augmentation part 2.4787506 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2791
2.3043 1.0534 1.0534 0.9920 0.9920
free energy = -0.115998184027E+03 energy without entropy= -0.116009803580E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 7) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1135740E-04 (-0.6345767E-05)
number of electron 54.0000024 magnetization -0.0000000
augmentation part 2.4782604 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3734
2.5194 1.6350 1.0683 1.0683 1.1657 0.7834
free energy = -0.115998195385E+03 energy without entropy= -0.116009814813E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3928453E-04 (-0.1627216E-05)
number of electron 54.0000024 magnetization -0.0000000
augmentation part 2.4782604 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3685
2.5548 1.8725 1.2571 1.0974 0.8748 0.9617 0.9617
free energy = -0.115998234669E+03 energy without entropy= -0.116009854148E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2308190E-04 (-0.3994581E-06)
number of electron 54.0000024 magnetization -0.0000000
augmentation part 2.4782912 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3978
2.5690 1.9396 1.6874 1.0555 1.0555 1.1775 0.8905 0.8078
free energy = -0.115998257751E+03 energy without entropy= -0.116009877303E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 10) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2639099E-04 (-0.6508851E-06)
number of electron 54.0000024 magnetization -0.0000000
augmentation part 2.4783783 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3394
2.6105 1.8879 1.5237 1.0542 1.0542 1.2822 0.8669 0.8877 0.8877
free energy = -0.115998284142E+03 energy without entropy= -0.116009903741E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1243305E-04 (-0.1123613E-06)
number of electron 54.0000024 magnetization 0.0000000
augmentation part 2.4783763 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3750
2.6471 1.9155 1.5254 1.5254 1.0910 1.0910 1.2639 1.0426 0.7953 0.8532
free energy = -0.115998296575E+03 energy without entropy= -0.116009916183E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 12) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.2789453E-04 (-0.1653046E-06)
number of electron 54.0000024 magnetization 0.0000001
augmentation part 2.4783804 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4497
3.3971 2.5226 1.8613 1.1087 1.1087 1.1728 1.1728 1.1088 0.9366 0.9063
0.6513
free energy = -0.115998324470E+03 energy without entropy= -0.116009944115E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 13) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1540006E-04 (-0.1123477E-06)
number of electron 54.0000024 magnetization 0.0000001
augmentation part 2.4783790 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4473
3.8574 2.5381 1.8280 1.1755 1.1755 1.4107 1.0292 1.0292 0.9809 0.9417
0.7713 0.6300
free energy = -0.115998339870E+03 energy without entropy= -0.116009959539E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6882019E-05 (-0.4816031E-07)
number of electron 54.0000024 magnetization 0.0000001
augmentation part 2.4783790 magnetization -0.0000002
free energy = -0.115998346752E+03 energy without entropy= -0.116009966424E+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 -93.8395 2 -58.5246 3 -58.8438 4 -59.5611 5 -59.4105
6 -59.5008 7 -42.1607 8 -42.1814 9 -41.8807 10 -41.7985
11 -41.8709 12 -41.8650 13 -41.7129 14 -41.8011 15 -41.8402
16 -41.8654 17 -41.7921 18 -41.8201 19 -80.3628 20 -80.1335
21 -80.1991
E-fermi : -5.9453 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 -25.4354 1.00000
2 -24.7770 1.00000
3 -24.7169 1.00000
4 -18.9892 1.00000
5 -17.0355 1.00000
6 -16.7081 1.00000
7 -16.4040 1.00000
8 -14.1065 1.00000
9 -12.9821 1.00000
10 -11.9554 1.00000
11 -11.6163 1.00000
12 -11.4394 1.00000
13 -10.9044 1.00000
14 -10.7649 1.00000
15 -10.6494 1.00000
16 -10.4816 1.00000
17 -10.3809 1.00000
18 -10.2412 1.00000
19 -9.5866 1.00000
20 -8.2692 1.00000
21 -7.5705 1.00000
22 -7.4668 1.00000
23 -6.9610 1.00000
24 -6.8980 1.00000
25 -6.7720 1.00000
26 -6.5928 1.00002
27 -6.1137 0.99998
28 -1.6799 -0.00000
29 -0.4694 0.00000
30 -0.1924 0.00000
31 -0.1184 0.00000
32 0.0607 0.00000
33 0.0785 0.00000
34 0.1304 0.00000
35 0.2326 0.00000
36 0.2848 0.00000
37 0.3027 0.00000
38 0.3180 0.00000
39 0.4355 0.00000
40 0.4581 0.00000
41 0.4673 0.00000
42 0.4707 0.00000
43 0.4954 0.00000
44 0.5197 0.00000
45 0.5551 0.00000
46 0.5948 0.00000
47 0.6419 0.00000
48 0.6646 0.00000
49 0.6899 0.00000
50 0.7181 0.00000
51 0.7332 0.00000
52 0.7919 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4354 1.00000
2 -24.7770 1.00000
3 -24.7169 1.00000
4 -18.9892 1.00000
5 -17.0355 1.00000
6 -16.7081 1.00000
7 -16.4040 1.00000
8 -14.1065 1.00000
9 -12.9821 1.00000
10 -11.9554 1.00000
11 -11.6163 1.00000
12 -11.4394 1.00000
13 -10.9044 1.00000
14 -10.7649 1.00000
15 -10.6494 1.00000
16 -10.4816 1.00000
17 -10.3809 1.00000
18 -10.2412 1.00000
19 -9.5866 1.00000
20 -8.2692 1.00000
21 -7.5705 1.00000
22 -7.4668 1.00000
23 -6.9610 1.00000
24 -6.8980 1.00000
25 -6.7720 1.00000
26 -6.5928 1.00002
27 -6.1137 0.99998
28 -1.6799 -0.00000
29 -0.4694 0.00000
30 -0.1924 0.00000
31 -0.1185 0.00000
32 0.0607 0.00000
33 0.0785 0.00000
34 0.1304 0.00000
35 0.2326 0.00000
36 0.2849 0.00000
37 0.3028 0.00000
38 0.3180 0.00000
39 0.4355 0.00000
40 0.4582 0.00000
41 0.4673 0.00000
42 0.4708 0.00000
43 0.4954 0.00000
44 0.5197 0.00000
45 0.5551 0.00000
46 0.5948 0.00000
47 0.6419 0.00000
48 0.6646 0.00000
49 0.6899 0.00000
50 0.7181 0.00000
51 0.7332 0.00000
52 0.7920 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.646 27.417 -0.006 0.006 0.001 -0.012 0.012 0.002
27.417 38.267 -0.009 0.009 0.001 -0.016 0.016 0.002
-0.006 -0.009 4.356 0.002 0.000 8.127 0.004 0.000
0.006 0.009 0.002 4.355 -0.000 0.004 8.124 -0.000
0.001 0.001 0.000 -0.000 4.356 0.000 -0.000 8.127
-0.012 -0.016 8.127 0.004 0.000 15.171 0.007 0.000
0.012 0.016 0.004 8.124 -0.000 0.007 15.167 -0.001
0.002 0.002 0.000 -0.000 8.127 0.000 -0.001 15.171
pseudopotential strength for first ion, spin component: 2
19.646 27.417 -0.006 0.006 0.001 -0.012 0.012 0.002
27.417 38.267 -0.009 0.009 0.001 -0.016 0.016 0.002
-0.006 -0.009 4.356 0.002 0.000 8.127 0.004 0.000
0.006 0.009 0.002 4.355 -0.000 0.004 8.124 -0.000
0.001 0.001 0.000 -0.000 4.356 0.000 -0.000 8.127
-0.012 -0.016 8.127 0.004 0.000 15.171 0.007 0.000
0.012 0.016 0.004 8.124 -0.000 0.007 15.167 -0.001
0.002 0.002 0.000 -0.000 8.127 0.000 -0.001 15.171
total augmentation occupancy for first ion, spin component: 1
11.531 -5.953 -0.436 1.237 -0.000 0.184 -0.519 -0.000
-5.953 3.272 0.351 -0.897 -0.002 -0.133 0.346 0.001
-0.436 0.351 5.733 0.453 0.139 -1.850 -0.243 -0.054
1.237 -0.897 0.453 4.770 0.063 -0.242 -1.440 -0.032
-0.000 -0.002 0.139 0.063 5.586 -0.054 -0.033 -1.798
0.184 -0.133 -1.850 -0.242 -0.054 0.622 0.107 0.020
-0.519 0.346 -0.243 -1.440 -0.033 0.107 0.455 0.013
-0.000 0.001 -0.054 -0.032 -1.798 0.020 0.013 0.607
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
------------------------ 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 1314.10496 2257.61653 1196.29169 54.53758 -310.28667 -278.99873
Hartree 1868.99588 2852.49409 1964.24362 22.36728 -259.24481 -233.43736
E(xc) -215.89387 -215.69947 -215.79366 0.21456 -0.15228 0.01342
Local -3741.74204 -5681.92152 -3730.86982 -74.71863 568.61972 509.01910
n-local -87.86217 -93.84081 -95.31890 -1.20677 -1.82365 -2.35462
augment 13.61060 15.49945 15.34376 0.29311 0.31591 0.66250
Kinetic 846.15342 863.07188 862.44439 -1.34768 2.28689 4.59632
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.6890717 -1.8357052 -2.7147735 0.1394652 -0.2848880 -0.4993595
in kB -0.2255160 -0.2450938 -0.3624624 0.0186207 -0.0380368 -0.0666719
external PRESSURE = -0.2776907 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+01 0.145E+02 0.541E+02 -.314E+01 -.125E+02 -.556E+02 0.230E+00 -.212E+01 0.168E+01 0.286E-04 -.867E-04 -.367E-03
0.297E+02 -.784E+00 0.200E+03 -.305E+02 -.266E+01 -.200E+03 0.112E+01 0.378E+01 -.836E-01 0.121E-03 -.485E-05 -.237E-03
-.749E+02 -.212E+03 0.617E+02 0.753E+02 0.212E+03 -.617E+02 -.362E+00 -.621E+00 0.632E-01 0.211E-03 0.113E-03 -.212E-03
0.109E+03 0.192E+03 -.926E+02 -.112E+03 -.196E+03 0.969E+02 0.350E+01 0.395E+01 -.427E+01 -.589E-05 -.705E-04 -.259E-03
-.239E+03 0.467E+02 0.537E+02 0.245E+03 -.482E+02 -.570E+02 -.546E+01 0.122E+01 0.356E+01 -.211E-04 0.108E-03 -.417E-03
0.221E+03 -.113E+03 0.322E+01 -.227E+03 0.116E+03 -.550E+01 0.544E+01 -.273E+01 0.242E+01 0.122E-03 -.505E-04 -.332E-03
0.215E+02 -.165E+01 0.861E+02 -.233E+02 0.118E+01 -.914E+02 0.182E+01 0.345E+00 0.535E+01 0.506E-04 0.407E-05 -.745E-04
-.177E+02 -.744E+02 0.395E+02 0.186E+02 0.795E+02 -.428E+02 -.917E+00 -.495E+01 0.288E+01 0.779E-04 0.755E-04 -.861E-04
-.326E+02 -.541E+02 -.450E+02 0.342E+02 0.544E+02 0.500E+02 -.160E+01 -.158E+00 -.539E+01 0.455E-04 0.396E-04 -.548E-04
-.196E+02 0.792E+02 -.272E+02 0.225E+02 -.837E+02 0.285E+02 -.285E+01 0.455E+01 -.146E+01 -.271E-04 -.440E-04 -.563E-04
0.328E+02 0.731E+01 -.733E+02 -.341E+02 -.433E+01 0.783E+02 0.121E+01 -.285E+01 -.481E+01 0.719E-05 -.313E-04 -.634E-04
0.723E+02 0.459E+02 0.181E+02 -.773E+02 -.475E+02 -.205E+02 0.494E+01 0.156E+01 0.234E+01 0.591E-05 -.472E-04 -.628E-04
-.538E+02 0.695E+02 -.419E+01 0.554E+02 -.751E+02 0.488E+01 -.144E+01 0.542E+01 -.835E+00 -.635E-04 0.524E-04 -.788E-04
-.376E+02 -.701E+00 0.731E+02 0.368E+02 0.165E+01 -.786E+02 0.795E+00 -.106E+01 0.546E+01 -.209E-04 0.388E-04 -.526E-04
-.828E+02 -.328E+02 -.158E+02 0.873E+02 0.364E+02 0.177E+02 -.438E+01 -.338E+01 -.165E+01 -.464E-04 0.589E-04 -.902E-04
0.841E+02 0.244E+02 -.508E+01 -.886E+02 -.282E+02 0.538E+01 0.432E+01 0.367E+01 -.293E+00 0.962E-04 -.268E-04 -.584E-04
0.445E+02 -.680E+02 -.373E+02 -.458E+02 0.725E+02 0.403E+02 0.138E+01 -.458E+01 -.293E+01 0.857E-04 -.536E-04 -.895E-04
0.373E+02 -.396E+02 0.605E+02 -.367E+02 0.412E+02 -.657E+02 -.715E+00 -.164E+01 0.527E+01 0.763E-04 -.370E-04 -.224E-04
0.544E+01 0.208E+03 0.175E+03 0.455E+01 -.219E+03 -.206E+03 -.101E+02 0.100E+02 0.304E+02 -.217E-03 0.304E-03 -.584E-03
-.162E+03 -.102E+02 -.234E+03 0.161E+03 0.192E+02 0.269E+03 0.119E+01 -.905E+01 -.355E+02 -.194E-03 -.117E-03 -.594E-03
0.733E+02 -.808E+02 -.259E+03 -.617E+02 0.824E+02 0.293E+03 -.119E+02 -.165E+01 -.344E+02 0.317E-03 -.122E-03 -.556E-03
-----------------------------------------------------------------------------------------------
0.138E+02 0.246E+00 0.322E+02 0.426E-13 0.284E-13 -.114E-12 -.138E+02 -.260E+00 -.322E+02 0.649E-03 0.104E-03 -.435E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.26506 10.21299 10.25124 -0.047429 -0.065818 0.145200
6.39021 11.30182 8.75140 0.275229 0.337926 0.236357
6.95466 12.43108 9.22488 -0.003363 0.051944 0.091928
5.06731 7.85949 10.92807 0.106049 -0.032113 0.057009
8.90373 10.02843 10.19882 -0.186096 -0.327881 0.190491
4.04100 11.56962 10.74859 0.126987 0.124538 0.137311
6.03811 11.23416 7.72025 0.019370 -0.128186 0.017844
7.12308 13.35228 8.67709 -0.019252 0.192650 -0.416261
7.26652 12.46326 10.28539 -0.006629 0.190391 -0.396972
5.63848 6.95688 11.20988 0.022872 0.111007 -0.174927
4.84094 8.41425 11.84651 -0.020557 0.126836 0.148028
4.11614 7.55862 10.47312 -0.086232 -0.118803 -0.107246
9.18720 8.97940 10.35205 0.167437 -0.122212 -0.144623
8.73125 10.22794 9.12894 0.003047 -0.114484 -0.012082
9.72636 10.66930 10.51759 0.177740 0.219135 0.243727
3.21156 10.85594 10.80315 -0.175495 -0.146023 0.007451
3.77248 12.46738 11.32860 0.087751 -0.086551 0.076977
4.18658 11.88169 9.69892 -0.105023 -0.029601 0.076758
5.80019 8.65756 9.99310 -0.105405 -0.070872 -0.163113
7.74073 10.29856 10.99395 0.039072 -0.083545 -0.039613
5.24022 10.99469 11.28943 -0.270072 -0.028337 0.025757
-----------------------------------------------------------------------------------
total drift: 0.012691 -0.013324 0.001472
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.9983467517 eV
energy without entropy= -116.0099664240 energy(sigma->0) = -116.00221998
d Force = 0.5453474E-01[ 0.188E-01, 0.902E-01] d Energy = 0.5463188E-01-0.971E-04
d Force =-0.1433462E+02[-0.142E+02,-0.145E+02] d Ewald =-0.1433528E+02 0.657E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.054632 1 .order -0.054535 -0.090224 -0.018845
(g-gl).g = 0.263E+00 g.g = 0.263E+00 gl.gl = 0.302E+00
g(Force) = 0.263E+00 g(Stress)= 0.000E+00 ortho = 0.321E-02
gamma = 0.87011
trial = 0.33947
opt step = 0.42910 (harmonic = 0.42910) maximal distance =0.02714668
next E = -116.000737 (d E = -0.05702)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1534047E-02 (-0.8510900E-01)
number of electron 54.0000022 magnetization 0.0000002
augmentation part 2.4780115 magnetization -0.0000000
free energy = -0.115999873917E+03 energy without entropy= -0.116011491991E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1041764E-02 (-0.1691329E-02)
number of electron 54.0000022 magnetization 0.0000002
augmentation part 2.4801629 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9815
0.9815
free energy = -0.116000915682E+03 energy without entropy= -0.116012534375E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 3) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1475097E-03 (-0.6088856E-04)
number of electron 54.0000022 magnetization 0.0000002
augmentation part 2.4794829 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5804
0.9374 2.2233
free energy = -0.116000768172E+03 energy without entropy= -0.116012387030E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9400644E-04 (-0.6292472E-04)
number of electron 54.0000022 magnetization 0.0000002
augmentation part 2.4785681 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4198
2.1953 1.0320 1.0320
free energy = -0.116000862178E+03 energy without entropy= -0.116012481295E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.5604364E-05 (-0.1335439E-04)
number of electron 54.0000022 magnetization 0.0000002
augmentation part 2.4788952 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3693
2.3859 1.1616 1.1616 0.7680
free energy = -0.116000856574E+03 energy without entropy= -0.116012475781E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 6) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3394397E-05 (-0.3141222E-05)
number of electron 54.0000022 magnetization 0.0000002
augmentation part 2.4788952 magnetization 0.0000001
free energy = -0.116000859968E+03 energy without entropy= -0.116012479197E+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 -93.8286 2 -58.5271 3 -58.8506 4 -59.5561 5 -59.4125
6 -59.4969 7 -42.1554 8 -42.2128 9 -41.8437 10 -41.8030
11 -41.8908 12 -41.8870 13 -41.6723 14 -41.7844 15 -41.8460
16 -41.8720 17 -41.7679 18 -41.8070 19 -80.3579 20 -80.1334
21 -80.1963
E-fermi : -5.9402 XC(G=0): -0.2522 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4409 1.00000
2 -24.7764 1.00000
3 -24.7279 1.00000
4 -19.0200 1.00000
5 -17.0336 1.00000
6 -16.7105 1.00000
7 -16.3858 1.00000
8 -14.1156 1.00000
9 -12.9785 1.00000
10 -11.9611 1.00000
11 -11.6170 1.00000
12 -11.4427 1.00000
13 -10.9086 1.00000
14 -10.7787 1.00000
15 -10.6520 1.00000
16 -10.4770 1.00000
17 -10.3825 1.00000
18 -10.2330 1.00000
19 -9.5938 1.00000
20 -8.2622 1.00000
21 -7.5725 1.00000
22 -7.4674 1.00000
23 -6.9621 1.00000
24 -6.9172 1.00000
25 -6.7748 1.00000
26 -6.5882 1.00002
27 -6.1085 0.99998
28 -1.6736 -0.00000
29 -0.4678 0.00000
30 -0.1881 0.00000
31 -0.1142 0.00000
32 0.0628 0.00000
33 0.0818 0.00000
34 0.1370 0.00000
35 0.2402 0.00000
36 0.2896 0.00000
37 0.3081 0.00000
38 0.3221 0.00000
39 0.4393 0.00000
40 0.4621 0.00000
41 0.4710 0.00000
42 0.4738 0.00000
43 0.4979 0.00000
44 0.5235 0.00000
45 0.5623 0.00000
46 0.5979 0.00000
47 0.6512 0.00000
48 0.6726 0.00000
49 0.6955 0.00000
50 0.7244 0.00000
51 0.7380 0.00000
52 0.7973 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4409 1.00000
2 -24.7764 1.00000
3 -24.7279 1.00000
4 -19.0200 1.00000
5 -17.0336 1.00000
6 -16.7105 1.00000
7 -16.3858 1.00000
8 -14.1156 1.00000
9 -12.9785 1.00000
10 -11.9611 1.00000
11 -11.6170 1.00000
12 -11.4427 1.00000
13 -10.9086 1.00000
14 -10.7787 1.00000
15 -10.6520 1.00000
16 -10.4770 1.00000
17 -10.3825 1.00000
18 -10.2330 1.00000
19 -9.5938 1.00000
20 -8.2622 1.00000
21 -7.5725 1.00000
22 -7.4674 1.00000
23 -6.9621 1.00000
24 -6.9172 1.00000
25 -6.7748 1.00000
26 -6.5882 1.00002
27 -6.1085 0.99998
28 -1.6736 -0.00000
29 -0.4678 0.00000
30 -0.1881 0.00000
31 -0.1142 0.00000
32 0.0628 0.00000
33 0.0817 0.00000
34 0.1370 0.00000
35 0.2402 0.00000
36 0.2896 0.00000
37 0.3081 0.00000
38 0.3221 0.00000
39 0.4393 0.00000
40 0.4621 0.00000
41 0.4710 0.00000
42 0.4738 0.00000
43 0.4979 0.00000
44 0.5235 0.00000
45 0.5622 0.00000
46 0.5979 0.00000
47 0.6511 0.00000
48 0.6725 0.00000
49 0.6954 0.00000
50 0.7244 0.00000
51 0.7380 0.00000
52 0.7973 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.645 27.416 -0.006 0.006 0.001 -0.012 0.011 0.001
27.416 38.266 -0.009 0.008 0.001 -0.016 0.015 0.002
-0.006 -0.009 4.356 0.002 0.000 8.127 0.004 0.000
0.006 0.008 0.002 4.355 -0.000 0.004 8.125 -0.000
0.001 0.001 0.000 -0.000 4.356 0.000 -0.000 8.127
-0.012 -0.016 8.127 0.004 0.000 15.171 0.007 0.000
0.011 0.015 0.004 8.125 -0.000 0.007 15.167 -0.001
0.001 0.002 0.000 -0.000 8.127 0.000 -0.001 15.171
pseudopotential strength for first ion, spin component: 2
19.645 27.416 -0.006 0.006 0.001 -0.012 0.011 0.001
27.416 38.266 -0.009 0.008 0.001 -0.016 0.015 0.002
-0.006 -0.009 4.356 0.002 0.000 8.127 0.004 0.000
0.006 0.008 0.002 4.355 -0.000 0.004 8.125 -0.000
0.001 0.001 0.000 -0.000 4.356 0.000 -0.000 8.127
-0.012 -0.016 8.127 0.004 0.000 15.171 0.007 0.000
0.011 0.015 0.004 8.125 -0.000 0.007 15.167 -0.001
0.001 0.002 0.000 -0.000 8.127 0.000 -0.001 15.171
total augmentation occupancy for first ion, spin component: 1
11.569 -5.974 -0.447 1.237 -0.002 0.188 -0.520 0.001
-5.974 3.284 0.358 -0.898 -0.000 -0.136 0.347 0.001
-0.447 0.358 5.745 0.445 0.144 -1.854 -0.241 -0.056
1.237 -0.898 0.445 4.804 0.069 -0.240 -1.452 -0.035
-0.002 -0.000 0.144 0.069 5.586 -0.056 -0.035 -1.798
0.188 -0.136 -1.854 -0.240 -0.056 0.623 0.107 0.021
-0.520 0.347 -0.241 -1.452 -0.035 0.107 0.460 0.014
0.001 0.001 -0.056 -0.035 -1.798 0.021 0.014 0.607
total augmentation occupancy for first ion, spin component: 2
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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 1313.14744 2258.50140 1200.10411 56.21713 -309.92994 -278.24857
Hartree 1868.31218 2853.24654 1967.81914 23.07248 -258.99764 -232.88245
E(xc) -215.92618 -215.73440 -215.82734 0.21610 -0.14812 0.01361
Local -3740.02766 -5683.45707 -3738.40603 -76.85075 568.10283 507.75563
n-local -87.92776 -93.81966 -95.22749 -1.18264 -1.87791 -2.34690
augment 13.61130 15.49513 15.32581 0.28794 0.32442 0.66085
Kinetic 846.56365 863.25164 862.45567 -1.52068 2.33521 4.58369
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.3028940 -1.5722642 -2.8119793 0.2395782 -0.1911418 -0.4641326
in kB -0.1739556 -0.2099205 -0.3754408 0.0319872 -0.0255203 -0.0619686
external PRESSURE = -0.2531056 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
-----------------------------------------------------------------------------------------------
0.272E+01 0.140E+02 0.547E+02 -.298E+01 -.119E+02 -.562E+02 0.213E+00 -.214E+01 0.170E+01 -.872E-03 -.314E-02 -.597E-02
0.297E+02 -.617E+00 0.200E+03 -.307E+02 -.291E+01 -.200E+03 0.108E+01 0.370E+01 -.164E+00 0.121E-02 0.213E-03 -.153E-02
-.753E+02 -.212E+03 0.621E+02 0.757E+02 0.213E+03 -.619E+02 -.311E+00 -.590E+00 0.238E+00 -.148E-03 -.461E-03 -.614E-02
0.108E+03 0.193E+03 -.923E+02 -.112E+03 -.197E+03 0.966E+02 0.353E+01 0.396E+01 -.428E+01 0.454E-03 0.249E-03 -.280E-02
-.240E+03 0.464E+02 0.541E+02 0.245E+03 -.481E+02 -.575E+02 -.547E+01 0.113E+01 0.354E+01 0.522E-03 0.157E-03 -.242E-02
0.222E+03 -.114E+03 0.325E+01 -.227E+03 0.117E+03 -.554E+01 0.544E+01 -.268E+01 0.242E+01 -.186E-02 -.157E-02 -.226E-02
0.216E+02 -.124E+01 0.861E+02 -.234E+02 0.736E+00 -.913E+02 0.183E+01 0.391E+00 0.533E+01 0.449E-03 0.398E-04 0.274E-03
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0.446E+02 -.679E+02 -.373E+02 -.458E+02 0.723E+02 0.402E+02 0.139E+01 -.455E+01 -.291E+01 -.588E-04 -.369E-04 -.147E-03
0.374E+02 -.396E+02 0.604E+02 -.368E+02 0.412E+02 -.655E+02 -.714E+00 -.163E+01 0.525E+01 0.469E-03 -.300E-03 -.552E-03
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-.162E+03 -.980E+01 -.234E+03 0.160E+03 0.186E+02 0.270E+03 0.130E+01 -.881E+01 -.357E+02 -.165E-02 -.575E-02 -.627E-02
0.727E+02 -.812E+02 -.259E+03 -.609E+02 0.827E+02 0.294E+03 -.120E+02 -.156E+01 -.345E+02 -.361E-03 -.195E-02 -.679E-02
-----------------------------------------------------------------------------------------------
0.136E+02 0.491E-01 0.325E+02 0.711E-14 0.426E-13 -.568E-13 -.136E+02 -.600E-01 -.325E+02 -.616E-02 -.628E-02 -.436E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.26492 10.21597 10.24914 -0.047953 -0.094563 0.243503
6.39143 11.30372 8.75257 0.164322 0.169284 0.054745
6.95404 12.43195 9.21717 0.124710 0.181273 0.394056
5.06741 7.86100 10.92585 0.193447 -0.023298 0.011180
8.89950 10.02966 10.20148 -0.157818 -0.483427 0.145754
4.04421 11.56730 10.75109 0.110901 0.230337 0.124931
6.03759 11.22733 7.72164 0.029101 -0.116156 0.039653
7.12343 13.35266 8.67379 -0.014517 0.251317 -0.487330
7.26730 12.46893 10.28191 -0.042797 0.173858 -0.512517
5.64231 6.96072 11.20574 0.024606 0.094797 -0.176527
4.84281 8.41263 11.84387 -0.039340 0.169175 0.205067
4.11870 7.55973 10.47147 -0.145771 -0.142373 -0.130039
9.18069 8.97647 10.35655 0.167286 -0.015247 -0.171359
8.72842 10.22584 9.12821 0.012721 -0.111068 0.066624
9.72137 10.66878 10.52273 0.203486 0.233310 0.235019
3.21695 10.85361 10.80758 -0.220094 -0.177243 -0.001563
3.77268 12.46639 11.33173 0.105989 -0.129574 0.035909
4.19034 11.87883 9.69969 -0.126453 -0.035083 0.121019
5.79738 8.66251 9.99004 -0.120094 -0.102471 -0.170274
7.73787 10.29632 10.99702 0.015832 -0.042288 -0.055001
5.24246 10.99499 11.29171 -0.237565 -0.030557 0.027149
-----------------------------------------------------------------------------------
total drift: 0.014230 -0.017173 -0.004293
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0008599684 eV
energy without entropy= -116.0124791968 energy(sigma->0) = -116.00473304
d Force = 0.2490234E-02[ 0.487E-05, 0.498E-02] d Energy = 0.2513217E-02-0.230E-04
d Force =-0.3739855E+01[-0.373E+01,-0.375E+01] d Ewald =-0.3739867E+01 0.124E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2295047E-01 (-0.2405130E+00)
number of electron 54.0000003 magnetization 0.0000002
augmentation part 2.4778697 magnetization 0.0000001
free energy = -0.116023807039E+03 energy without entropy= -0.116035426855E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3135957E-02 (-0.4856419E-02)
number of electron 54.0000003 magnetization 0.0000002
augmentation part 2.4828007 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9856
0.9856
free energy = -0.116026942996E+03 energy without entropy= -0.116038564118E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.4163708E-03 (-0.1830908E-03)
number of electron 54.0000003 magnetization 0.0000002
augmentation part 2.4809929 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5425
0.9102 2.1748
free energy = -0.116026526625E+03 energy without entropy= -0.116038148253E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2453670E-03 (-0.1483311E-03)
number of electron 54.0000003 magnetization 0.0000002
augmentation part 2.4796809 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4181
2.2914 0.9815 0.9815
free energy = -0.116026771992E+03 energy without entropy= -0.116038394662E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1376151E-04 (-0.2760139E-04)
number of electron 54.0000003 magnetization 0.0000001
augmentation part 2.4802920 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3415
2.4104 1.0761 1.0761 0.8033
free energy = -0.116026758231E+03 energy without entropy= -0.116038381037E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5881990E-05 (-0.5728623E-05)
number of electron 54.0000003 magnetization 0.0000001
augmentation part 2.4802920 magnetization 0.0000001
free energy = -0.116026764113E+03 energy without entropy= -0.116038386858E+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 -93.8300 2 -58.5297 3 -58.8469 4 -59.5599 5 -59.4303
6 -59.4932 7 -42.1325 8 -42.1695 9 -41.9242 10 -41.8471
11 -41.8821 12 -41.8574 13 -41.6863 14 -41.7377 15 -41.7404
16 -41.7934 17 -41.7832 18 -41.7978 19 -80.3645 20 -80.1573
21 -80.2096
E-fermi : -5.9468 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
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2 -24.8034 1.00000
3 -24.7842 1.00000
4 -19.0485 1.00000
5 -17.0248 1.00000
6 -16.7021 1.00000
7 -16.3523 1.00000
8 -14.1226 1.00000
9 -12.9849 1.00000
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12 -11.4661 1.00000
13 -10.9166 1.00000
14 -10.7818 1.00000
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22 -7.4603 1.00000
23 -6.9530 1.00000
24 -6.9354 1.00000
25 -6.7798 1.00000
26 -6.5900 1.00003
27 -6.1152 0.99997
28 -1.6600 -0.00000
29 -0.4593 0.00000
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31 -0.1074 0.00000
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38 0.3265 0.00000
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46 0.5851 0.00000
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48 0.6712 0.00000
49 0.6868 0.00000
50 0.7095 0.00000
51 0.7307 0.00000
52 0.7974 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.8034 1.00000
3 -24.7842 1.00000
4 -19.0485 1.00000
5 -17.0248 1.00000
6 -16.7021 1.00000
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47 0.6431 0.00000
48 0.6712 0.00000
49 0.6868 0.00000
50 0.7095 0.00000
51 0.7307 0.00000
52 0.7974 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.646 27.417 -0.006 0.006 0.001 -0.012 0.011 0.001
27.417 38.267 -0.009 0.008 0.001 -0.016 0.015 0.002
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0.011 0.015 0.004 8.125 -0.000 0.007 15.168 -0.000
0.001 0.002 -0.000 -0.000 8.128 -0.000 -0.000 15.173
pseudopotential strength for first ion, spin component: 2
19.646 27.417 -0.006 0.006 0.001 -0.012 0.011 0.001
27.417 38.267 -0.009 0.008 0.001 -0.016 0.015 0.002
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0.001 0.002 -0.000 -0.000 8.128 -0.000 -0.000 15.173
total augmentation occupancy for first ion, spin component: 1
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0.192 -0.138 -1.848 -0.243 -0.057 0.621 0.108 0.021
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total augmentation occupancy for first ion, spin component: 2
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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 1309.66041 2260.94386 1204.78165 54.13009 -307.56934 -277.28329
Hartree 1865.63555 2855.29167 1971.52910 22.85847 -257.78069 -232.24840
E(xc) -215.94713 -215.75587 -215.84239 0.21296 -0.14056 0.01359
Local -3734.10342 -5687.83450 -3746.68495 -75.07119 564.76197 506.21738
n-local -87.95433 -93.74549 -95.17047 -1.12700 -1.88787 -2.31877
augment 13.63055 15.48297 15.31329 0.30164 0.32874 0.65734
Kinetic 847.08821 863.17988 862.27351 -1.45403 2.11649 4.54249
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.0460187 -1.4933445 -2.8561023 -0.1490728 -0.1712585 -0.4196495
in kB -0.1396590 -0.1993836 -0.3813319 -0.0199034 -0.0228655 -0.0560294
external PRESSURE = -0.2401248 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
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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
-----------------------------------------------------------------------------------------------
0.278E+01 0.131E+02 0.548E+02 -.296E+01 -.111E+02 -.562E+02 0.989E-01 -.215E+01 0.170E+01 0.223E-02 -.342E-02 -.676E-03
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-.241E+03 0.469E+02 0.545E+02 0.247E+03 -.484E+02 -.580E+02 -.538E+01 0.129E+01 0.352E+01 -.781E-02 -.803E-02 0.363E-02
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-.380E+02 -.353E+00 0.727E+02 0.373E+02 0.124E+01 -.778E+02 0.729E+00 -.102E+01 0.535E+01 -.172E-02 -.736E-03 -.567E-04
-.823E+02 -.327E+02 -.161E+02 0.865E+02 0.360E+02 0.178E+02 -.424E+01 -.330E+01 -.164E+01 -.658E-03 -.506E-04 0.964E-03
0.841E+02 0.245E+02 -.533E+01 -.884E+02 -.281E+02 0.562E+01 0.423E+01 0.364E+01 -.306E+00 0.171E-02 -.365E-03 0.733E-03
0.449E+02 -.680E+02 -.374E+02 -.462E+02 0.725E+02 0.404E+02 0.143E+01 -.457E+01 -.293E+01 0.169E-02 -.798E-03 0.291E-03
0.376E+02 -.394E+02 0.605E+02 -.371E+02 0.410E+02 -.656E+02 -.692E+00 -.160E+01 0.526E+01 0.170E-02 -.340E-03 0.774E-03
0.837E+01 0.207E+03 0.178E+03 0.103E+01 -.217E+03 -.208E+03 -.949E+01 0.985E+01 0.307E+02 -.695E-02 0.544E-02 -.831E-02
-.161E+03 -.985E+01 -.235E+03 0.160E+03 0.187E+02 0.271E+03 0.142E+01 -.886E+01 -.359E+02 -.520E-02 -.129E-01 0.186E-04
0.715E+02 -.806E+02 -.260E+03 -.594E+02 0.817E+02 0.295E+03 -.122E+02 -.123E+01 -.346E+02 -.693E-03 -.283E-02 0.988E-03
-----------------------------------------------------------------------------------------------
0.136E+02 -.322E+00 0.330E+02 -.213E-13 -.995E-13 0.114E-12 -.136E+02 0.334E+00 -.330E+02 0.105E-01 -.300E-01 0.542E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.26390 10.21871 10.25025 -0.077716 -0.093320 0.234310
6.39607 11.30943 8.75522 -0.008357 -0.110474 -0.097482
6.95528 12.43634 9.21264 0.172524 0.500386 0.125403
5.07089 7.86281 10.92277 -0.002079 0.073604 -0.052744
8.89055 10.02312 10.20791 0.186410 -0.188633 0.046565
4.05083 11.56785 10.75692 -0.182321 0.037036 0.035779
6.03732 11.21530 7.72437 0.074375 -0.059620 0.119180
7.12370 13.35754 8.66053 -0.033955 0.121136 -0.402531
7.26772 12.48026 10.26796 0.031993 0.178954 -0.243321
5.64835 6.96800 11.19661 0.095271 -0.016831 -0.135800
4.84486 8.41316 11.84353 -0.022718 0.140650 0.149717
4.11993 7.55890 10.46680 -0.063289 -0.124880 -0.060693
9.17402 8.97191 10.36022 0.183320 -0.061329 -0.146700
8.72449 10.22085 9.12829 0.027064 -0.131596 0.226778
9.71754 10.67205 10.53433 -0.028274 0.002108 0.104681
3.22107 10.84713 10.81406 -0.105823 -0.030453 -0.021907
3.77481 12.46271 11.33695 0.092720 -0.049438 0.063296
4.19369 11.87403 9.70289 -0.132310 -0.009431 0.139724
5.79118 8.66802 9.98262 -0.093778 -0.076097 -0.157094
7.73395 10.29230 11.00058 -0.062238 -0.029242 0.002526
5.24166 10.99492 11.29553 -0.050819 -0.072530 0.070314
-----------------------------------------------------------------------------------
total drift: 0.016671 -0.017553 -0.006285
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0267641129 eV
energy without entropy= -116.0383868580 energy(sigma->0) = -116.03063836
d Force = 0.2590147E-01[ 0.173E-01, 0.345E-01] d Energy = 0.2590414E-01-0.268E-05
d Force =-0.3632883E+01[-0.361E+01,-0.365E+01] d Ewald =-0.3632881E+01-0.167E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.025904 1 .order -0.025901 -0.034463 -0.017340
(g-gl).g = 0.969E-01 g.g = 0.964E-01 gl.gl = 0.263E+00
g(Force) = 0.964E-01 g(Stress)= 0.000E+00 ortho = 0.544E-04
gamma = 0.36833
trial = 0.35740
opt step = 0.71931 (harmonic = 0.71931) maximal distance =0.02334959
next E = -116.035541 (d E = -0.03468)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5766680E-02 (-0.2466240E+00)
number of electron 53.9999979 magnetization 0.0000001
augmentation part 2.4792575 magnetization 0.0000001
free energy = -0.116032524911E+03 energy without entropy= -0.116044149095E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 2) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.3230982E-02 (-0.5009136E-02)
number of electron 53.9999980 magnetization 0.0000001
augmentation part 2.4843464 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9819
0.9819
free energy = -0.116035755893E+03 energy without entropy= -0.116047381755E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.4231413E-03 (-0.1882327E-03)
number of electron 53.9999980 magnetization 0.0000001
augmentation part 2.4825164 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5388
0.9102 2.1673
free energy = -0.116035332752E+03 energy without entropy= -0.116046959026E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2529588E-03 (-0.1497783E-03)
number of electron 53.9999980 magnetization 0.0000001
augmentation part 2.4811876 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4151
2.2971 0.9740 0.9740
free energy = -0.116035585710E+03 energy without entropy= -0.116047212977E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.8365951E-05 (-0.2753241E-04)
number of electron 53.9999980 magnetization 0.0000001
augmentation part 2.4818042 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3370
2.4093 1.0701 1.0701 0.7986
free energy = -0.116035577344E+03 energy without entropy= -0.116047204917E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1125005E-04 (-0.5679348E-05)
number of electron 53.9999980 magnetization 0.0000001
augmentation part 2.4821148 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3119
2.3692 0.9585 0.9585 1.1368 1.1368
free energy = -0.116035588594E+03 energy without entropy= -0.116047216116E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1102693E-04 (-0.5439950E-06)
number of electron 53.9999980 magnetization 0.0000001
augmentation part 2.4820175 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3875
2.5280 1.5026 1.3412 0.8368 1.0581 1.0581
free energy = -0.116035599621E+03 energy without entropy= -0.116047227139E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1894466E-04 (-0.3052073E-06)
number of electron 53.9999980 magnetization 0.0000001
augmentation part 2.4820111 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3828
2.5291 1.9681 1.0506 1.0506 1.1464 1.0337 0.9009
free energy = -0.116035618566E+03 energy without entropy= -0.116047246221E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1103183E-04 (-0.1949089E-06)
number of electron 53.9999980 magnetization 0.0000001
augmentation part 2.4820644 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3429
2.5240 1.8899 1.1239 1.1239 1.2348 1.2348 0.8060 0.8060
free energy = -0.116035629598E+03 energy without entropy= -0.116047257325E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1367072E-04 (-0.1467500E-06)
number of electron 53.9999980 magnetization 0.0000001
augmentation part 2.4820985 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4044
2.5422 2.0446 2.0446 1.0598 1.0598 1.2500 0.9181 0.9181 0.8026
free energy = -0.116035643269E+03 energy without entropy= -0.116047271045E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1240391E-04 (-0.7511842E-07)
number of electron 53.9999980 magnetization 0.0000001
augmentation part 2.4820963 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4281
2.8707 2.3508 1.9507 1.1169 1.1169 1.2023 0.9041 0.9041 0.9324 0.9324
free energy = -0.116035655673E+03 energy without entropy= -0.116047283527E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1053287E-04 (-0.7608115E-07)
number of electron 53.9999980 magnetization 0.0000001
augmentation part 2.4820793 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4651
3.6285 2.4290 1.8989 1.1488 1.1488 1.2356 1.0088 1.0088 0.9516 0.9516
0.7059
free energy = -0.116035666205E+03 energy without entropy= -0.116047294103E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 13) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7050396E-05 (-0.5143678E-07)
number of electron 53.9999980 magnetization 0.0000001
augmentation part 2.4820793 magnetization 0.0000001
free energy = -0.116035673256E+03 energy without entropy= -0.116047301165E+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 -93.8366 2 -58.5362 3 -58.8490 4 -59.5689 5 -59.4523
6 -59.4929 7 -42.1094 8 -42.1287 9 -42.0119 10 -41.8989
11 -41.8780 12 -41.8319 13 -41.7075 14 -41.6942 15 -41.6401
16 -41.7149 17 -41.8010 18 -41.7888 19 -80.3751 20 -80.1865
21 -80.2264
E-fermi : -5.9567 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 -25.5182 1.00000
2 -24.8511 1.00000
3 -24.8291 1.00000
4 -19.0812 1.00000
5 -17.0210 1.00000
6 -16.6975 1.00000
7 -16.3221 1.00000
8 -14.1334 1.00000
9 -12.9951 1.00000
10 -11.9587 1.00000
11 -11.6527 1.00000
12 -11.4928 1.00000
13 -10.9296 1.00000
14 -10.7898 1.00000
15 -10.6643 1.00000
16 -10.5123 1.00000
17 -10.3739 1.00000
18 -10.2468 1.00000
19 -9.6892 1.00000
20 -8.2376 1.00000
21 -7.5834 1.00000
22 -7.4564 1.00000
23 -6.9604 1.00000
24 -6.9452 1.00000
25 -6.7884 1.00000
26 -6.5936 1.00003
27 -6.1250 0.99997
28 -1.6495 -0.00000
29 -0.4695 0.00000
30 -0.1793 0.00000
31 -0.1194 0.00000
32 0.0604 0.00000
33 0.0793 0.00000
34 0.1364 0.00000
35 0.2502 0.00000
36 0.2755 0.00000
37 0.3084 0.00000
38 0.3297 0.00000
39 0.4340 0.00000
40 0.4537 0.00000
41 0.4632 0.00000
42 0.4753 0.00000
43 0.4987 0.00000
44 0.5168 0.00000
45 0.5491 0.00000
46 0.5960 0.00000
47 0.6512 0.00000
48 0.6709 0.00000
49 0.6859 0.00000
50 0.7138 0.00000
51 0.7343 0.00000
52 0.7944 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5182 1.00000
2 -24.8511 1.00000
3 -24.8291 1.00000
4 -19.0812 1.00000
5 -17.0210 1.00000
6 -16.6975 1.00000
7 -16.3221 1.00000
8 -14.1334 1.00000
9 -12.9951 1.00000
10 -11.9587 1.00000
11 -11.6527 1.00000
12 -11.4928 1.00000
13 -10.9296 1.00000
14 -10.7898 1.00000
15 -10.6643 1.00000
16 -10.5123 1.00000
17 -10.3739 1.00000
18 -10.2468 1.00000
19 -9.6892 1.00000
20 -8.2376 1.00000
21 -7.5834 1.00000
22 -7.4564 1.00000
23 -6.9604 1.00000
24 -6.9452 1.00000
25 -6.7884 1.00000
26 -6.5936 1.00003
27 -6.1250 0.99997
28 -1.6495 -0.00000
29 -0.4695 0.00000
30 -0.1793 0.00000
31 -0.1194 0.00000
32 0.0604 0.00000
33 0.0793 0.00000
34 0.1364 0.00000
35 0.2502 0.00000
36 0.2755 0.00000
37 0.3084 0.00000
38 0.3297 0.00000
39 0.4340 0.00000
40 0.4537 0.00000
41 0.4632 0.00000
42 0.4753 0.00000
43 0.4987 0.00000
44 0.5168 0.00000
45 0.5491 0.00000
46 0.5960 0.00000
47 0.6512 0.00000
48 0.6709 0.00000
49 0.6859 0.00000
50 0.7139 0.00000
51 0.7343 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
19.647 27.419 -0.006 0.006 0.001 -0.012 0.011 0.001
27.419 38.270 -0.009 0.008 0.001 -0.017 0.016 0.001
-0.006 -0.009 4.357 0.002 -0.000 8.128 0.004 -0.000
0.006 0.008 0.002 4.356 -0.000 0.004 8.126 -0.000
0.001 0.001 -0.000 -0.000 4.357 -0.000 -0.000 8.128
-0.012 -0.017 8.128 0.004 -0.000 15.173 0.007 -0.000
0.011 0.016 0.004 8.126 -0.000 0.007 15.169 -0.000
0.001 0.001 -0.000 -0.000 8.128 -0.000 -0.000 15.174
pseudopotential strength for first ion, spin component: 2
19.647 27.419 -0.006 0.006 0.001 -0.012 0.011 0.001
27.419 38.270 -0.009 0.008 0.001 -0.017 0.016 0.001
-0.006 -0.009 4.357 0.002 -0.000 8.128 0.004 -0.000
0.006 0.008 0.002 4.356 -0.000 0.004 8.126 -0.000
0.001 0.001 -0.000 -0.000 4.357 -0.000 -0.000 8.128
-0.012 -0.017 8.128 0.004 -0.000 15.173 0.007 -0.000
0.011 0.016 0.004 8.126 -0.000 0.007 15.169 -0.000
0.001 0.001 -0.000 -0.000 8.128 -0.000 -0.000 15.174
total augmentation occupancy for first ion, spin component: 1
11.606 -5.998 -0.465 1.256 0.028 0.195 -0.527 -0.012
-5.998 3.299 0.372 -0.911 -0.016 -0.141 0.351 0.007
-0.465 0.372 5.720 0.458 0.150 -1.842 -0.247 -0.057
1.256 -0.911 0.458 4.833 0.093 -0.245 -1.464 -0.045
0.028 -0.016 0.150 0.093 5.623 -0.057 -0.045 -1.813
0.195 -0.141 -1.842 -0.245 -0.057 0.618 0.109 0.021
-0.527 0.351 -0.247 -1.464 -0.045 0.109 0.464 0.018
-0.012 0.007 -0.057 -0.045 -1.813 0.021 0.018 0.613
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
------------------------ 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 1306.13283 2263.41223 1209.48052 51.96396 -305.17532 -276.28236
Hartree 1862.90139 2857.37118 1975.29601 22.62394 -256.54631 -231.59293
E(xc) -215.96687 -215.77555 -215.85599 0.20975 -0.13286 0.01370
Local -3728.05659 -5692.26478 -3755.05213 -73.19866 561.37458 504.62897
n-local -87.98144 -93.67402 -95.11082 -1.07732 -1.89262 -2.28811
augment 13.64944 15.47072 15.30054 0.31517 0.33236 0.65361
Kinetic 847.63864 863.10388 862.11475 -1.38233 1.89468 4.50354
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.7384550 -1.4121994 -2.8829755 -0.5454907 -0.1454896 -0.3635867
in kB -0.0985947 -0.1885495 -0.3849198 -0.0728311 -0.0194250 -0.0485442
external PRESSURE = -0.2240213 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
-----------------------------------------------------------------------------------------------
0.285E+01 0.123E+02 0.548E+02 -.294E+01 -.102E+02 -.563E+02 -.188E-01 -.216E+01 0.170E+01 0.985E-04 0.318E-04 0.201E-03
0.290E+02 -.103E+01 0.199E+03 -.301E+02 -.266E+01 -.199E+03 0.843E+00 0.329E+01 -.290E+00 0.107E-03 -.279E-04 0.863E-04
-.757E+02 -.213E+03 0.634E+02 0.762E+02 0.214E+03 -.635E+02 -.293E+00 -.415E+00 0.574E-02 0.127E-04 -.821E-04 0.506E-04
0.108E+03 0.193E+03 -.931E+02 -.111E+03 -.197E+03 0.973E+02 0.326E+01 0.410E+01 -.437E+01 0.162E-03 -.149E-03 0.939E-04
-.243E+03 0.474E+02 0.549E+02 0.249E+03 -.487E+02 -.584E+02 -.530E+01 0.145E+01 0.349E+01 -.283E-03 -.452E-04 0.178E-03
0.224E+03 -.116E+03 0.377E+01 -.230E+03 0.119E+03 -.620E+01 0.525E+01 -.299E+01 0.236E+01 0.472E-03 -.147E-03 0.127E-03
0.217E+02 0.285E+00 0.856E+02 -.235E+02 -.871E+00 -.907E+02 0.184E+01 0.586E+00 0.521E+01 0.402E-04 -.262E-04 0.402E-04
-.174E+02 -.737E+02 0.400E+02 0.183E+02 0.785E+02 -.432E+02 -.888E+00 -.483E+01 0.287E+01 -.194E-05 -.479E-04 0.374E-04
-.331E+02 -.544E+02 -.452E+02 0.348E+02 0.548E+02 0.508E+02 -.167E+01 -.271E+00 -.556E+01 -.464E-05 -.242E-04 0.186E-04
-.207E+02 0.798E+02 -.267E+02 0.239E+02 -.845E+02 0.280E+02 -.300E+01 0.465E+01 -.144E+01 0.610E-04 -.599E-04 0.227E-04
0.327E+02 0.796E+01 -.734E+02 -.339E+02 -.505E+01 0.783E+02 0.122E+01 -.280E+01 -.481E+01 0.597E-04 -.260E-05 0.494E-04
0.721E+02 0.463E+02 0.180E+02 -.769E+02 -.479E+02 -.204E+02 0.487E+01 0.155E+01 0.233E+01 0.589E-04 -.395E-04 -.252E-05
-.540E+02 0.697E+02 -.408E+01 0.556E+02 -.752E+02 0.477E+01 -.145E+01 0.542E+01 -.807E+00 -.420E-04 -.917E-04 0.361E-04
-.383E+02 -.229E+00 0.724E+02 0.377E+02 0.108E+01 -.773E+02 0.682E+00 -.100E+01 0.527E+01 -.618E-04 -.652E-05 -.473E-04
-.817E+02 -.326E+02 -.162E+02 0.856E+02 0.356E+02 0.178E+02 -.409E+01 -.322E+01 -.161E+01 -.254E-04 0.246E-04 0.498E-04
0.839E+02 0.244E+02 -.542E+01 -.880E+02 -.279E+02 0.568E+01 0.414E+01 0.359E+01 -.304E+00 0.138E-03 -.122E-04 0.174E-04
0.452E+02 -.680E+02 -.376E+02 -.466E+02 0.727E+02 0.406E+02 0.147E+01 -.458E+01 -.296E+01 0.112E-03 -.475E-04 0.348E-05
0.379E+02 -.392E+02 0.606E+02 -.373E+02 0.408E+02 -.657E+02 -.668E+00 -.156E+01 0.526E+01 0.936E-04 -.305E-04 0.464E-04
0.103E+02 0.207E+03 0.180E+03 -.131E+01 -.216E+03 -.211E+03 -.905E+01 0.971E+01 0.309E+02 0.249E-04 0.469E-04 -.245E-03
-.160E+03 -.992E+01 -.236E+03 0.159E+03 0.188E+02 0.272E+03 0.155E+01 -.892E+01 -.361E+02 -.336E-03 -.127E-03 0.381E-03
0.703E+02 -.800E+02 -.261E+03 -.578E+02 0.808E+02 0.296E+03 -.123E+02 -.888E+00 -.348E+02 0.362E-03 -.143E-03 0.233E-03
-----------------------------------------------------------------------------------------------
0.137E+02 -.722E+00 0.336E+02 -.711E-14 -.284E-13 0.171E-12 -.136E+02 0.704E+00 -.336E+02 0.105E-02 -.101E-02 0.138E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.26287 10.22148 10.25138 -0.111823 -0.089571 0.225041
6.40076 11.31521 8.75791 -0.186169 -0.406767 -0.255311
6.95653 12.44079 9.20805 0.218922 0.820136 -0.158277
5.07442 7.86464 10.91965 -0.201071 0.173885 -0.116253
8.88150 10.01651 10.21442 0.520925 0.100478 -0.058835
4.05753 11.56842 10.76282 -0.477526 -0.150620 -0.060152
6.03705 11.20311 7.72713 0.122961 0.000878 0.203735
7.12396 13.36249 8.64712 -0.052847 -0.008824 -0.316947
7.26815 12.49173 10.25383 0.111971 0.188087 0.038682
5.65447 6.97538 11.18736 0.169207 -0.130272 -0.095987
4.84694 8.41370 11.84319 -0.005598 0.112488 0.093897
4.12118 7.55806 10.46208 0.018574 -0.107743 0.007694
9.16726 8.96728 10.36393 0.198800 -0.107926 -0.121919
8.72051 10.21580 9.12836 0.039071 -0.151671 0.382922
9.71367 10.67536 10.54608 -0.243043 -0.219013 -0.020985
3.22524 10.84057 10.82062 0.002857 0.113701 -0.042541
3.77696 12.45898 11.34224 0.079251 0.030421 0.090742
4.19708 11.86917 9.70614 -0.137945 0.016354 0.159540
5.78490 8.67359 9.97510 -0.067614 -0.046317 -0.141815
7.72997 10.28823 11.00418 -0.144670 -0.018152 0.067085
5.24085 10.99484 11.29940 0.145767 -0.119552 0.119685
-----------------------------------------------------------------------------------
total drift: 0.016442 -0.019049 0.002161
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0356732558 eV
energy without entropy= -116.0473011650 energy(sigma->0) = -116.03954923
d Force = 0.8849661E-02[ 0.141E-03, 0.176E-01] d Energy = 0.8909143E-02-0.595E-04
d Force =-0.3639662E+01[-0.362E+01,-0.366E+01] d Ewald =-0.3639658E+01-0.438E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1961734E-01 (-0.1888693E+00)
number of electron 53.9999964 magnetization 0.0000000
augmentation part 2.4793473 magnetization -0.0000000
free energy = -0.116055283546E+03 energy without entropy= -0.116066903019E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2690489E-02 (-0.3979362E-02)
number of electron 53.9999964 magnetization 0.0000000
augmentation part 2.4817612 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9863
0.9863
free energy = -0.116057974034E+03 energy without entropy= -0.116069593510E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.2599491E-03 (-0.1213272E-03)
number of electron 53.9999964 magnetization -0.0000000
augmentation part 2.4810481 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6050
0.9491 2.2608
free energy = -0.116057714085E+03 energy without entropy= -0.116069334289E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1639302E-03 (-0.1120949E-03)
number of electron 53.9999964 magnetization -0.0000000
augmentation part 2.4798581 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4120
2.2772 0.9795 0.9795
free energy = -0.116057878015E+03 energy without entropy= -0.116069499271E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.9316440E-05 (-0.2240369E-04)
number of electron 53.9999964 magnetization -0.0000000
augmentation part 2.4803657 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3730
2.4336 1.1426 1.1426 0.7733
free energy = -0.116057868699E+03 energy without entropy= -0.116069489612E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3041775E-05 (-0.6266089E-05)
number of electron 53.9999964 magnetization -0.0000000
augmentation part 2.4803657 magnetization 0.0000000
free energy = -0.116057871741E+03 energy without entropy= -0.116069492525E+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 -93.8216 2 -58.5371 3 -58.8501 4 -59.5712 5 -59.4578
6 -59.4939 7 -42.1307 8 -42.1642 9 -42.0627 10 -41.8828
11 -41.8615 12 -41.8231 13 -41.7174 14 -41.6959 15 -41.6433
16 -41.7253 17 -41.8170 18 -41.8012 19 -80.3765 20 -80.1872
21 -80.2336
E-fermi : -5.9636 XC(G=0): -0.2534 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5214 1.00000
2 -24.8451 1.00000
3 -24.8334 1.00000
4 -19.0234 1.00000
5 -17.0171 1.00000
6 -16.6949 1.00000
7 -16.3281 1.00000
8 -14.1621 1.00000
9 -12.9862 1.00000
10 -11.9495 1.00000
11 -11.6500 1.00000
12 -11.4939 1.00000
13 -10.9282 1.00000
14 -10.7861 1.00000
15 -10.6714 1.00000
16 -10.5075 1.00000
17 -10.3712 1.00000
18 -10.2401 1.00000
19 -9.6837 1.00000
20 -8.2586 1.00000
21 -7.6001 1.00000
22 -7.4622 1.00000
23 -6.9528 1.00000
24 -6.9205 1.00000
25 -6.7855 1.00000
26 -6.6095 1.00002
27 -6.1320 0.99998
28 -1.6871 -0.00000
29 -0.4705 0.00000
30 -0.1799 0.00000
31 -0.1210 0.00000
32 0.0662 0.00000
33 0.0818 0.00000
34 0.1302 0.00000
35 0.2551 0.00000
36 0.2828 0.00000
37 0.3073 0.00000
38 0.3254 0.00000
39 0.4376 0.00000
40 0.4609 0.00000
41 0.4694 0.00000
42 0.4783 0.00000
43 0.4996 0.00000
44 0.5195 0.00000
45 0.5573 0.00000
46 0.6005 0.00000
47 0.6449 0.00000
48 0.6684 0.00000
49 0.6878 0.00000
50 0.7189 0.00000
51 0.7381 0.00000
52 0.7973 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5214 1.00000
2 -24.8451 1.00000
3 -24.8334 1.00000
4 -19.0234 1.00000
5 -17.0171 1.00000
6 -16.6949 1.00000
7 -16.3281 1.00000
8 -14.1621 1.00000
9 -12.9862 1.00000
10 -11.9495 1.00000
11 -11.6500 1.00000
12 -11.4939 1.00000
13 -10.9282 1.00000
14 -10.7861 1.00000
15 -10.6714 1.00000
16 -10.5075 1.00000
17 -10.3712 1.00000
18 -10.2401 1.00000
19 -9.6837 1.00000
20 -8.2586 1.00000
21 -7.6001 1.00000
22 -7.4622 1.00000
23 -6.9528 1.00000
24 -6.9205 1.00000
25 -6.7855 1.00000
26 -6.6095 1.00002
27 -6.1320 0.99998
28 -1.6871 -0.00000
29 -0.4705 0.00000
30 -0.1799 0.00000
31 -0.1210 0.00000
32 0.0662 0.00000
33 0.0818 0.00000
34 0.1302 0.00000
35 0.2551 0.00000
36 0.2828 0.00000
37 0.3074 0.00000
38 0.3254 0.00000
39 0.4376 0.00000
40 0.4609 0.00000
41 0.4694 0.00000
42 0.4783 0.00000
43 0.4996 0.00000
44 0.5195 0.00000
45 0.5573 0.00000
46 0.6006 0.00000
47 0.6449 0.00000
48 0.6684 0.00000
49 0.6878 0.00000
50 0.7190 0.00000
51 0.7381 0.00000
52 0.7973 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.646 27.417 -0.006 0.006 0.000 -0.012 0.011 0.001
27.417 38.268 -0.009 0.008 0.000 -0.017 0.016 0.001
-0.006 -0.009 4.357 0.002 -0.000 8.128 0.004 -0.000
0.006 0.008 0.002 4.356 -0.000 0.004 8.126 -0.000
0.000 0.000 -0.000 -0.000 4.357 -0.000 -0.000 8.129
-0.012 -0.017 8.128 0.004 -0.000 15.172 0.007 -0.000
0.011 0.016 0.004 8.126 -0.000 0.007 15.169 -0.000
0.001 0.001 -0.000 -0.000 8.129 -0.000 -0.000 15.174
pseudopotential strength for first ion, spin component: 2
19.646 27.417 -0.006 0.006 0.000 -0.012 0.011 0.001
27.417 38.268 -0.009 0.008 0.000 -0.017 0.016 0.001
-0.006 -0.009 4.357 0.002 -0.000 8.128 0.004 -0.000
0.006 0.008 0.002 4.356 -0.000 0.004 8.126 -0.000
0.000 0.000 -0.000 -0.000 4.357 -0.000 -0.000 8.129
-0.012 -0.017 8.128 0.004 -0.000 15.172 0.007 -0.000
0.011 0.016 0.004 8.126 -0.000 0.007 15.169 -0.000
0.001 0.001 -0.000 -0.000 8.129 -0.000 -0.000 15.174
total augmentation occupancy for first ion, spin component: 1
11.649 -6.023 -0.462 1.284 0.033 0.194 -0.537 -0.014
-6.023 3.314 0.370 -0.926 -0.018 -0.140 0.357 0.008
-0.462 0.370 5.712 0.485 0.143 -1.837 -0.257 -0.054
1.284 -0.926 0.485 4.859 0.097 -0.256 -1.474 -0.047
0.033 -0.018 0.143 0.097 5.660 -0.054 -0.047 -1.827
0.194 -0.140 -1.837 -0.256 -0.054 0.616 0.113 0.020
-0.537 0.357 -0.257 -1.474 -0.047 0.113 0.469 0.019
-0.014 0.008 -0.054 -0.047 -1.827 0.020 0.019 0.618
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
------------------------ 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 1301.64708 2262.03107 1212.92936 52.07684 -302.60158 -275.10785
Hartree 1859.25858 2856.94793 1977.09393 23.28997 -254.75639 -230.74344
E(xc) -215.94776 -215.75067 -215.82547 0.21051 -0.13072 0.01416
Local -3720.07164 -5690.74076 -3759.94906 -74.18744 556.93157 502.64318
n-local -87.85795 -93.61535 -95.08798 -1.10243 -1.80060 -2.29628
augment 13.65996 15.47862 15.29822 0.32026 0.32954 0.65150
Kinetic 847.66004 862.84024 861.83654 -1.37320 1.65170 4.49587
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.7075356 -1.8647773 -2.7603089 -0.7654975 -0.3764848 -0.3428670
in kB -0.0944665 -0.2489753 -0.3685420 -0.1022052 -0.0502663 -0.0457778
external PRESSURE = -0.2373279 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
-----------------------------------------------------------------------------------------------
0.266E+01 0.115E+02 0.549E+02 -.268E+01 -.937E+01 -.563E+02 -.716E-01 -.216E+01 0.154E+01 0.237E-02 -.634E-03 -.471E-03
0.278E+02 -.230E+01 0.198E+03 -.286E+02 -.109E+01 -.197E+03 0.858E+00 0.338E+01 -.264E+00 0.406E-03 -.266E-02 -.119E-02
-.748E+02 -.212E+03 0.639E+02 0.751E+02 0.213E+03 -.642E+02 -.383E+00 -.632E+00 -.110E+00 0.285E-02 0.472E-02 -.917E-03
0.108E+03 0.194E+03 -.936E+02 -.111E+03 -.197E+03 0.979E+02 0.324E+01 0.408E+01 -.437E+01 -.429E-03 -.246E-02 0.118E-02
-.243E+03 0.474E+02 0.543E+02 0.248E+03 -.487E+02 -.578E+02 -.536E+01 0.145E+01 0.348E+01 0.143E-02 -.398E-02 0.124E-02
0.224E+03 -.117E+03 0.364E+01 -.230E+03 0.119E+03 -.605E+01 0.529E+01 -.302E+01 0.237E+01 -.543E-02 0.146E-02 0.459E-03
0.218E+02 0.741E+00 0.857E+02 -.236E+02 -.137E+01 -.908E+02 0.187E+01 0.647E+00 0.525E+01 0.306E-03 -.112E-03 0.303E-03
-.173E+02 -.734E+02 0.406E+02 0.181E+02 0.783E+02 -.439E+02 -.877E+00 -.484E+01 0.296E+01 0.222E-03 -.314E-03 0.559E-03
-.331E+02 -.541E+02 -.452E+02 0.350E+02 0.546E+02 0.511E+02 -.169E+01 -.259E+00 -.565E+01 0.307E-03 0.299E-03 -.401E-03
-.210E+02 0.797E+02 -.264E+02 0.241E+02 -.844E+02 0.278E+02 -.302E+01 0.462E+01 -.140E+01 0.173E-03 0.533E-04 -.158E-03
0.326E+02 0.825E+01 -.734E+02 -.338E+02 -.541E+01 0.782E+02 0.120E+01 -.276E+01 -.479E+01 0.533E-04 -.335E-04 0.654E-04
0.719E+02 0.465E+02 0.180E+02 -.768E+02 -.482E+02 -.203E+02 0.485E+01 0.158E+01 0.233E+01 0.155E-03 -.982E-04 0.695E-04
-.539E+02 0.697E+02 -.397E+01 0.555E+02 -.752E+02 0.466E+01 -.144E+01 0.543E+01 -.788E+00 -.586E-04 -.241E-03 0.123E-03
-.383E+02 -.108E+00 0.723E+02 0.376E+02 0.967E+00 -.772E+02 0.692E+00 -.992E+00 0.527E+01 0.151E-03 -.663E-03 0.274E-03
-.815E+02 -.328E+02 -.165E+02 0.853E+02 0.357E+02 0.180E+02 -.406E+01 -.324E+01 -.163E+01 0.241E-03 -.387E-03 0.324E-03
0.839E+02 0.246E+02 -.551E+01 -.880E+02 -.281E+02 0.578E+01 0.413E+01 0.362E+01 -.309E+00 -.666E-04 0.341E-03 0.238E-03
0.451E+02 -.681E+02 -.377E+02 -.465E+02 0.728E+02 0.408E+02 0.146E+01 -.460E+01 -.298E+01 -.386E-03 -.152E-03 0.836E-04
0.378E+02 -.392E+02 0.606E+02 -.373E+02 0.408E+02 -.658E+02 -.678E+00 -.155E+01 0.527E+01 -.469E-03 -.118E-04 0.462E-03
0.115E+02 0.206E+03 0.181E+03 -.276E+01 -.216E+03 -.213E+03 -.882E+01 0.962E+01 0.313E+02 -.683E-02 0.324E-02 -.256E-02
-.161E+03 -.969E+01 -.236E+03 0.159E+03 0.185E+02 0.272E+03 0.145E+01 -.888E+01 -.360E+02 -.467E-02 -.826E-02 0.158E-02
0.700E+02 -.805E+02 -.262E+03 -.576E+02 0.813E+02 0.297E+03 -.123E+02 -.932E+00 -.348E+02 0.228E-04 -.374E-02 0.733E-03
-----------------------------------------------------------------------------------------------
0.137E+02 -.552E+00 0.334E+02 0.142E-13 0.142E-13 0.114E-12 -.136E+02 0.544E+00 -.334E+02 -.966E-02 -.136E-01 0.200E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.26088 10.22264 10.25465 -0.087930 -0.065207 0.102339
6.40233 11.31526 8.75722 0.027721 -0.013263 0.051659
6.95982 12.45293 9.20287 -0.065275 0.230634 -0.441504
5.07495 7.86789 10.91604 -0.204581 0.122672 -0.077787
8.88018 10.01255 10.21874 0.456015 0.138076 -0.032921
4.05753 11.56724 10.76666 -0.433595 -0.196123 -0.040802
6.03816 11.19386 7.73141 0.093650 0.016451 0.093036
7.12360 13.36616 8.63352 -0.030351 0.078792 -0.347114
7.26967 12.50246 10.24350 0.166698 0.223250 0.206470
5.66093 6.97959 11.17931 0.138608 -0.100654 -0.088803
4.84847 8.41531 11.84393 0.007853 0.076922 0.015821
4.12233 7.55627 10.45857 0.031827 -0.094633 0.038398
9.16424 8.96262 10.36544 0.207541 -0.099994 -0.095138
8.71790 10.21034 9.13251 0.050684 -0.133110 0.389344
9.70813 10.67554 10.55479 -0.241617 -0.255966 -0.048581
3.22845 10.83679 10.82515 -0.023418 0.117992 -0.040807
3.77944 12.45647 11.34723 0.056634 0.056241 0.095262
4.19819 11.86564 9.71032 -0.141769 0.033656 0.141274
5.77940 8.67734 9.96787 -0.070104 -0.017047 -0.117876
7.72541 10.28494 11.00763 -0.048656 -0.033170 0.063414
5.24180 10.99350 11.30361 0.110064 -0.085520 0.134316
-----------------------------------------------------------------------------------
total drift: 0.014222 -0.022346 -0.003265
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0578717408 eV
energy without entropy= -116.0694925252 energy(sigma->0) = -116.06174534
d Force = 0.2220947E-01[ 0.173E-01, 0.271E-01] d Energy = 0.2219849E-01 0.110E-04
d Force = 0.2418080E+01[ 0.243E+01, 0.241E+01] d Ewald = 0.2418083E+01-0.384E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.022198 1 .order -0.022209 -0.027088 -0.017331
(g-gl).g = 0.120E+00 g.g = 0.122E+00 gl.gl = 0.964E-01
g(Force) = 0.122E+00 g(Stress)= 0.000E+00 ortho = 0.388E-03
gamma = 1.24263
trial = 0.22148
opt step = 0.61484 (harmonic = 0.61484) maximal distance =0.03371892
next E = -116.073273 (d E = -0.03760)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7413241E-02 (-0.5952393E+00)
number of electron 53.9999960 magnetization -0.0000000
augmentation part 2.4755372 magnetization -0.0000000
free energy = -0.116065281940E+03 energy without entropy= -0.116076893162E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.8701121E-02 (-0.1278923E-01)
number of electron 53.9999960 magnetization -0.0000000
augmentation part 2.4803571 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9791
0.9791
free energy = -0.116073983061E+03 energy without entropy= -0.116085594520E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.8891911E-03 (-0.3573393E-03)
number of electron 53.9999960 magnetization -0.0000000
augmentation part 2.4788399 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5848
0.9580 2.2115
free energy = -0.116073093870E+03 energy without entropy= -0.116084705722E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4863142E-03 (-0.3602829E-03)
number of electron 53.9999960 magnetization -0.0000000
augmentation part 2.4765442 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4248
2.2742 1.0002 1.0002
free energy = -0.116073580185E+03 energy without entropy= -0.116085192948E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.2448261E-04 (-0.7096582E-04)
number of electron 53.9999960 magnetization -0.0000000
augmentation part 2.4775540 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3702
2.4298 1.1408 1.1408 0.7691
free energy = -0.116073555702E+03 energy without entropy= -0.116085168331E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1304979E-04 (-0.1842600E-04)
number of electron 53.9999960 magnetization -0.0000000
augmentation part 2.4782505 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2919
2.3586 1.0165 1.0165 1.0339 1.0339
free energy = -0.116073568752E+03 energy without entropy= -0.116085181354E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3183151E-05 (-0.2613052E-05)
number of electron 53.9999960 magnetization -0.0000000
augmentation part 2.4782505 magnetization -0.0000000
free energy = -0.116073571935E+03 energy without entropy= -0.116085184585E+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 -93.7963 2 -58.5405 3 -58.8551 4 -59.5774 5 -59.4701
6 -59.4969 7 -42.1681 8 -42.2265 9 -42.1562 10 -41.8531
11 -41.8329 12 -41.8077 13 -41.7369 14 -41.6993 15 -41.6490
16 -41.7437 17 -41.8459 18 -41.8227 19 -80.3706 20 -80.1860
21 -80.2378
E-fermi : -5.9723 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 -25.5243 1.00000
2 -24.8411 1.00000
3 -24.8279 1.00000
4 -18.9225 1.00000
5 -17.0117 1.00000
6 -16.6872 1.00000
7 -16.3387 1.00000
8 -14.2124 1.00000
9 -12.9695 1.00000
10 -11.9319 1.00000
11 -11.6437 1.00000
12 -11.4955 1.00000
13 -10.9253 1.00000
14 -10.7807 1.00000
15 -10.6818 1.00000
16 -10.4995 1.00000
17 -10.3655 1.00000
18 -10.2266 1.00000
19 -9.6738 1.00000
20 -8.2928 1.00000
21 -7.6264 1.00000
22 -7.4706 1.00000
23 -6.9607 1.00000
24 -6.8540 1.00000
25 -6.7787 1.00000
26 -6.6320 1.00002
27 -6.1407 0.99998
28 -1.7534 -0.00000
29 -0.4716 0.00000
30 -0.1791 0.00000
31 -0.1223 0.00000
32 0.0664 0.00000
33 0.0792 0.00000
34 0.1286 0.00000
35 0.2581 0.00000
36 0.2800 0.00000
37 0.3026 0.00000
38 0.3209 0.00000
39 0.4363 0.00000
40 0.4574 0.00000
41 0.4657 0.00000
42 0.4745 0.00000
43 0.4937 0.00000
44 0.5149 0.00000
45 0.5548 0.00000
46 0.5950 0.00000
47 0.6368 0.00000
48 0.6616 0.00000
49 0.6838 0.00000
50 0.7160 0.00000
51 0.7357 0.00000
52 0.7972 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5243 1.00000
2 -24.8411 1.00000
3 -24.8279 1.00000
4 -18.9225 1.00000
5 -17.0117 1.00000
6 -16.6872 1.00000
7 -16.3387 1.00000
8 -14.2124 1.00000
9 -12.9695 1.00000
10 -11.9319 1.00000
11 -11.6437 1.00000
12 -11.4955 1.00000
13 -10.9253 1.00000
14 -10.7807 1.00000
15 -10.6818 1.00000
16 -10.4995 1.00000
17 -10.3655 1.00000
18 -10.2266 1.00000
19 -9.6738 1.00000
20 -8.2928 1.00000
21 -7.6264 1.00000
22 -7.4706 1.00000
23 -6.9607 1.00000
24 -6.8540 1.00000
25 -6.7787 1.00000
26 -6.6320 1.00002
27 -6.1407 0.99998
28 -1.7534 -0.00000
29 -0.4716 0.00000
30 -0.1791 0.00000
31 -0.1223 0.00000
32 0.0664 0.00000
33 0.0792 0.00000
34 0.1286 0.00000
35 0.2581 0.00000
36 0.2800 0.00000
37 0.3026 0.00000
38 0.3209 0.00000
39 0.4364 0.00000
40 0.4574 0.00000
41 0.4657 0.00000
42 0.4746 0.00000
43 0.4937 0.00000
44 0.5149 0.00000
45 0.5549 0.00000
46 0.5951 0.00000
47 0.6368 0.00000
48 0.6616 0.00000
49 0.6838 0.00000
50 0.7160 0.00000
51 0.7358 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
19.644 27.415 -0.007 0.006 -0.000 -0.012 0.012 -0.000
27.415 38.263 -0.009 0.009 -0.000 -0.017 0.017 -0.000
-0.007 -0.009 4.356 0.002 -0.000 8.127 0.004 -0.000
0.006 0.009 0.002 4.356 0.000 0.004 8.126 0.000
-0.000 -0.000 -0.000 0.000 4.357 -0.000 0.000 8.129
-0.012 -0.017 8.127 0.004 -0.000 15.172 0.007 -0.000
0.012 0.017 0.004 8.126 0.000 0.007 15.169 0.000
-0.000 -0.000 -0.000 0.000 8.129 -0.000 0.000 15.174
pseudopotential strength for first ion, spin component: 2
19.644 27.415 -0.007 0.006 -0.000 -0.012 0.012 -0.000
27.415 38.263 -0.009 0.009 -0.000 -0.017 0.017 -0.000
-0.007 -0.009 4.356 0.002 -0.000 8.127 0.004 -0.000
0.006 0.009 0.002 4.356 0.000 0.004 8.126 0.000
-0.000 -0.000 -0.000 0.000 4.357 -0.000 0.000 8.129
-0.012 -0.017 8.127 0.004 -0.000 15.172 0.007 -0.000
0.012 0.017 0.004 8.126 0.000 0.007 15.169 0.000
-0.000 -0.000 -0.000 0.000 8.129 -0.000 0.000 15.174
total augmentation occupancy for first ion, spin component: 1
11.727 -6.070 -0.454 1.331 0.045 0.192 -0.556 -0.018
-6.070 3.341 0.365 -0.953 -0.024 -0.138 0.368 0.010
-0.454 0.365 5.694 0.533 0.129 -1.829 -0.274 -0.049
1.331 -0.953 0.533 4.906 0.106 -0.273 -1.494 -0.050
0.045 -0.024 0.129 0.106 5.724 -0.049 -0.051 -1.851
0.192 -0.138 -1.829 -0.273 -0.049 0.613 0.120 0.018
-0.556 0.368 -0.274 -1.494 -0.051 0.120 0.476 0.021
-0.018 0.010 -0.049 -0.050 -1.851 0.018 0.021 0.627
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
------------------------ 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 1293.71261 2259.34228 1219.20178 52.15576 -297.98899 -272.93923
Hartree 1852.75552 2856.01899 1980.26819 24.40602 -251.58932 -229.20326
E(xc) -215.91585 -215.70835 -215.77342 0.21168 -0.12706 0.01505
Local -3705.91796 -5687.65591 -3768.78140 -75.74883 549.03842 499.02001
n-local -87.62767 -93.50548 -95.02237 -1.14089 -1.64316 -2.30958
augment 13.66967 15.48504 15.28235 0.32962 0.32405 0.64714
Kinetic 847.66264 862.34007 861.29867 -1.35162 1.21940 4.47980
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.7168951 -2.7392265 -2.5820579 -1.1382605 -0.7666574 -0.2900695
in kB -0.0957161 -0.3657272 -0.3447429 -0.1519746 -0.1023601 -0.0387286
external PRESSURE = -0.2687287 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
-----------------------------------------------------------------------------------------------
0.233E+01 0.100E+02 0.550E+02 -.222E+01 -.787E+01 -.564E+02 -.165E+00 -.216E+01 0.126E+01 0.135E-02 -.416E-02 0.293E-02
0.256E+02 -.460E+01 0.195E+03 -.261E+02 0.171E+01 -.194E+03 0.880E+00 0.354E+01 -.218E+00 -.123E-03 -.578E-02 -.159E-02
-.733E+02 -.209E+03 0.647E+02 0.732E+02 0.209E+03 -.653E+02 -.545E+00 -.101E+01 -.308E+00 0.412E-02 0.656E-02 -.780E-05
0.107E+03 0.194E+03 -.945E+02 -.111E+03 -.198E+03 0.988E+02 0.320E+01 0.404E+01 -.437E+01 0.468E-02 0.134E-02 -.461E-02
-.242E+03 0.474E+02 0.531E+02 0.248E+03 -.486E+02 -.566E+02 -.545E+01 0.144E+01 0.345E+01 0.310E-03 -.577E-02 0.381E-02
0.224E+03 -.117E+03 0.339E+01 -.230E+03 0.120E+03 -.578E+01 0.534E+01 -.308E+01 0.237E+01 -.314E-03 -.144E-02 0.509E-02
0.219E+02 0.155E+01 0.857E+02 -.237E+02 -.227E+01 -.911E+02 0.192E+01 0.757E+00 0.532E+01 0.252E-03 -.479E-03 0.441E-04
-.170E+02 -.728E+02 0.416E+02 0.178E+02 0.779E+02 -.451E+02 -.855E+00 -.486E+01 0.312E+01 0.514E-03 0.285E-03 0.661E-03
-.332E+02 -.536E+02 -.453E+02 0.351E+02 0.541E+02 0.516E+02 -.172E+01 -.236E+00 -.580E+01 0.634E-03 0.204E-03 0.716E-03
-.215E+02 0.797E+02 -.260E+02 0.246E+02 -.843E+02 0.272E+02 -.305E+01 0.457E+01 -.134E+01 0.117E-02 -.225E-03 -.524E-03
0.323E+02 0.876E+01 -.733E+02 -.334E+02 -.605E+01 0.779E+02 0.117E+01 -.270E+01 -.475E+01 0.319E-03 0.825E-03 0.361E-03
0.717E+02 0.470E+02 0.179E+02 -.765E+02 -.487E+02 -.201E+02 0.481E+01 0.162E+01 0.233E+01 0.120E-03 0.417E-04 -.687E-03
-.536E+02 0.697E+02 -.376E+01 0.553E+02 -.753E+02 0.446E+01 -.142E+01 0.544E+01 -.752E+00 -.424E-04 -.858E-03 0.321E-03
-.382E+02 0.102E+00 0.722E+02 0.376E+02 0.772E+00 -.770E+02 0.709E+00 -.974E+00 0.527E+01 0.299E-03 -.114E-02 0.178E-03
-.811E+02 -.330E+02 -.169E+02 0.849E+02 0.360E+02 0.185E+02 -.400E+01 -.328E+01 -.167E+01 0.660E-03 -.402E-03 0.685E-03
0.839E+02 0.248E+02 -.566E+01 -.880E+02 -.284E+02 0.594E+01 0.411E+01 0.367E+01 -.316E+00 0.227E-03 0.201E-03 0.699E-03
0.450E+02 -.682E+02 -.380E+02 -.464E+02 0.729E+02 0.411E+02 0.144E+01 -.462E+01 -.302E+01 -.102E-03 -.301E-03 0.587E-03
0.377E+02 -.391E+02 0.607E+02 -.372E+02 0.407E+02 -.659E+02 -.695E+00 -.154E+01 0.530E+01 -.435E-03 -.160E-03 0.891E-03
0.137E+02 0.205E+03 0.185E+03 -.533E+01 -.214E+03 -.217E+03 -.842E+01 0.945E+01 0.318E+02 -.306E-02 0.682E-03 -.647E-02
-.161E+03 -.927E+01 -.235E+03 0.160E+03 0.180E+02 0.271E+03 0.128E+01 -.880E+01 -.359E+02 -.579E-02 -.998E-02 0.566E-02
0.696E+02 -.813E+02 -.262E+03 -.573E+02 0.822E+02 0.297E+03 -.122E+02 -.101E+01 -.349E+02 -.167E-02 -.313E-02 0.469E-02
-----------------------------------------------------------------------------------------------
0.136E+02 -.249E+00 0.332E+02 0.213E-13 -.426E-13 0.114E-12 -.136E+02 0.260E+00 -.332E+02 0.311E-02 -.237E-01 0.134E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25736 10.22469 10.26044 -0.051642 -0.023571 -0.107536
6.40513 11.31535 8.75600 0.381228 0.648074 0.567969
6.96567 12.47451 9.19367 -0.548957 -0.770026 -0.919866
5.07589 7.87367 10.90962 -0.214859 0.035325 -0.016454
8.87783 10.00552 10.22641 0.344869 0.210120 0.005915
4.05752 11.56514 10.77349 -0.357361 -0.278170 -0.012008
6.04013 11.17742 7.73901 0.041556 0.039303 -0.103560
7.12296 13.37267 8.60939 0.008228 0.227446 -0.402090
7.27236 12.52152 10.22515 0.267912 0.285391 0.516096
5.67241 6.98708 11.16500 0.082130 -0.046686 -0.075963
4.85117 8.41817 11.84525 0.031407 0.014609 -0.122174
4.12438 7.55309 10.45234 0.057203 -0.071861 0.093604
9.15889 8.95433 10.36814 0.223395 -0.086090 -0.048397
8.71327 10.20064 9.13988 0.071589 -0.100757 0.400296
9.69829 10.67585 10.57026 -0.240097 -0.323824 -0.098764
3.23414 10.83009 10.83321 -0.068880 0.125877 -0.038443
3.78385 12.45201 11.35609 0.016882 0.101058 0.102987
4.20015 11.85938 9.71774 -0.148237 0.063472 0.108526
5.76964 8.68399 9.95502 -0.072646 0.038852 -0.075974
7.71729 10.27910 11.01377 0.126540 -0.061498 0.058951
5.24347 10.99113 11.31111 0.049739 -0.027044 0.166884
-----------------------------------------------------------------------------------
total drift: 0.001885 -0.012557 -0.002728
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0735719348 eV
energy without entropy= -116.0851845847 energy(sigma->0) = -116.07744282
d Force = 0.1576428E-01[ 0.748E-03, 0.308E-01] d Energy = 0.1570019E-01 0.641E-04
d Force = 0.4350804E+01[ 0.439E+01, 0.431E+01] d Ewald = 0.4350824E+01-0.200E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1668454E-01 (-0.1081304E+00)
number of electron 53.9999963 magnetization -0.0000000
augmentation part 2.4759931 magnetization 0.0000000
free energy = -0.116090253291E+03 energy without entropy= -0.116101862258E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1611589E-02 (-0.2238093E-02)
number of electron 53.9999963 magnetization 0.0000000
augmentation part 2.4774995 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9937
0.9937
free energy = -0.116091864879E+03 energy without entropy= -0.116103473753E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.7379919E-04 (-0.5604884E-04)
number of electron 53.9999963 magnetization 0.0000000
augmentation part 2.4771750 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6355
0.9764 2.2946
free energy = -0.116091791080E+03 energy without entropy= -0.116103400106E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9860915E-04 (-0.5495176E-04)
number of electron 53.9999963 magnetization 0.0000000
augmentation part 2.4762537 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3739
2.3447 0.8886 0.8886
free energy = -0.116091889689E+03 energy without entropy= -0.116103499082E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2080144E-05 (-0.1021098E-04)
number of electron 53.9999963 magnetization 0.0000000
augmentation part 2.4764822 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3525
2.4435 1.0863 1.0863 0.7939
free energy = -0.116091891769E+03 energy without entropy= -0.116103501067E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3478941E-05 (-0.3584990E-05)
number of electron 53.9999963 magnetization 0.0000000
augmentation part 2.4764822 magnetization 0.0000000
free energy = -0.116091895248E+03 energy without entropy= -0.116103504485E+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 -93.7861 2 -58.5310 3 -58.8506 4 -59.5804 5 -59.4671
6 -59.4985 7 -42.1442 8 -42.2212 9 -42.1146 10 -41.8342
11 -41.8293 12 -41.8144 13 -41.7334 14 -41.7156 15 -41.6806
16 -41.7756 17 -41.8476 18 -41.8348 19 -80.3756 20 -80.1764
21 -80.2383
E-fermi : -5.9760 XC(G=0): -0.2582 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5180 1.00000
2 -24.8367 1.00000
3 -24.8115 1.00000
4 -18.9159 1.00000
5 -17.0127 1.00000
6 -16.6872 1.00000
7 -16.3481 1.00000
8 -14.1961 1.00000
9 -12.9560 1.00000
10 -11.9229 1.00000
11 -11.6367 1.00000
12 -11.4886 1.00000
13 -10.9264 1.00000
14 -10.7847 1.00000
15 -10.6861 1.00000
16 -10.4947 1.00000
17 -10.3683 1.00000
18 -10.2171 1.00000
19 -9.6626 1.00000
20 -8.2936 1.00000
21 -7.6327 1.00000
22 -7.4767 1.00000
23 -6.9614 1.00000
24 -6.8562 1.00000
25 -6.7720 1.00000
26 -6.6435 1.00001
27 -6.1443 0.99999
28 -1.7379 -0.00000
29 -0.4746 0.00000
30 -0.1837 0.00000
31 -0.1242 0.00000
32 0.0649 0.00000
33 0.0814 0.00000
34 0.1313 0.00000
35 0.2527 0.00000
36 0.2820 0.00000
37 0.3044 0.00000
38 0.3177 0.00000
39 0.4377 0.00000
40 0.4619 0.00000
41 0.4651 0.00000
42 0.4717 0.00000
43 0.4932 0.00000
44 0.5153 0.00000
45 0.5569 0.00000
46 0.5981 0.00000
47 0.6367 0.00000
48 0.6573 0.00000
49 0.6878 0.00000
50 0.7192 0.00000
51 0.7371 0.00000
52 0.7973 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5180 1.00000
2 -24.8367 1.00000
3 -24.8115 1.00000
4 -18.9159 1.00000
5 -17.0127 1.00000
6 -16.6872 1.00000
7 -16.3481 1.00000
8 -14.1961 1.00000
9 -12.9560 1.00000
10 -11.9229 1.00000
11 -11.6367 1.00000
12 -11.4886 1.00000
13 -10.9264 1.00000
14 -10.7847 1.00000
15 -10.6861 1.00000
16 -10.4947 1.00000
17 -10.3683 1.00000
18 -10.2171 1.00000
19 -9.6626 1.00000
20 -8.2936 1.00000
21 -7.6327 1.00000
22 -7.4767 1.00000
23 -6.9614 1.00000
24 -6.8562 1.00000
25 -6.7720 1.00000
26 -6.6435 1.00001
27 -6.1443 0.99999
28 -1.7379 -0.00000
29 -0.4746 0.00000
30 -0.1837 0.00000
31 -0.1242 0.00000
32 0.0649 0.00000
33 0.0814 0.00000
34 0.1313 0.00000
35 0.2527 0.00000
36 0.2820 0.00000
37 0.3044 0.00000
38 0.3177 0.00000
39 0.4377 0.00000
40 0.4619 0.00000
41 0.4651 0.00000
42 0.4717 0.00000
43 0.4933 0.00000
44 0.5153 0.00000
45 0.5569 0.00000
46 0.5981 0.00000
47 0.6367 0.00000
48 0.6573 0.00000
49 0.6878 0.00000
50 0.7192 0.00000
51 0.7371 0.00000
52 0.7973 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.643 27.413 -0.007 0.006 -0.000 -0.013 0.012 -0.001
27.413 38.262 -0.009 0.009 -0.001 -0.018 0.017 -0.001
-0.007 -0.009 4.356 0.002 -0.000 8.127 0.004 -0.000
0.006 0.009 0.002 4.356 0.000 0.004 8.126 0.000
-0.000 -0.001 -0.000 0.000 4.357 -0.000 0.000 8.129
-0.013 -0.018 8.127 0.004 -0.000 15.171 0.007 -0.001
0.012 0.017 0.004 8.126 0.000 0.007 15.169 0.000
-0.001 -0.001 -0.000 0.000 8.129 -0.001 0.000 15.174
pseudopotential strength for first ion, spin component: 2
19.643 27.413 -0.007 0.006 -0.000 -0.013 0.012 -0.001
27.413 38.262 -0.009 0.009 -0.001 -0.018 0.017 -0.001
-0.007 -0.009 4.356 0.002 -0.000 8.127 0.004 -0.000
0.006 0.009 0.002 4.356 0.000 0.004 8.126 0.000
-0.000 -0.001 -0.000 0.000 4.357 -0.000 0.000 8.129
-0.013 -0.018 8.127 0.004 -0.000 15.171 0.007 -0.001
0.012 0.017 0.004 8.126 0.000 0.007 15.169 0.000
-0.001 -0.001 -0.000 0.000 8.129 -0.001 0.000 15.174
total augmentation occupancy for first ion, spin component: 1
11.741 -6.079 -0.454 1.343 0.043 0.192 -0.561 -0.018
-6.079 3.346 0.365 -0.959 -0.022 -0.139 0.370 0.010
-0.454 0.365 5.690 0.549 0.128 -1.826 -0.280 -0.048
1.343 -0.959 0.549 4.919 0.105 -0.279 -1.499 -0.051
0.043 -0.022 0.128 0.105 5.735 -0.048 -0.051 -1.855
0.192 -0.139 -1.826 -0.279 -0.048 0.612 0.122 0.018
-0.561 0.370 -0.280 -1.499 -0.051 0.122 0.478 0.021
-0.018 0.010 -0.048 -0.051 -1.855 0.018 0.021 0.629
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000
------------------------ 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 1290.90654 2258.53407 1220.89476 53.63944 -295.95835 -272.10597
Hartree 1850.56564 2854.95979 1981.79292 24.89963 -250.65543 -228.62442
E(xc) -215.90820 -215.69376 -215.75846 0.21521 -0.12331 0.01736
Local -3700.99969 -5685.67054 -3772.06990 -77.45010 546.25168 497.68588
n-local -87.56708 -93.44699 -94.96473 -1.15658 -1.61599 -2.32617
augment 13.66565 15.48106 15.27156 0.32689 0.32110 0.64512
Kinetic 847.75320 862.16723 861.19530 -1.45289 1.06554 4.45258
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.6397890 -2.7249954 -2.6944031 -0.9784012 -0.7147525 -0.2556092
in kB -0.0854213 -0.3638272 -0.3597426 -0.1306310 -0.0954300 -0.0341276
external PRESSURE = -0.2696637 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
-----------------------------------------------------------------------------------------------
0.217E+01 0.950E+01 0.551E+02 -.199E+01 -.731E+01 -.564E+02 -.181E+00 -.218E+01 0.117E+01 0.104E-02 -.209E-02 0.442E-03
0.252E+02 -.453E+01 0.194E+03 -.257E+02 0.158E+01 -.193E+03 0.812E+00 0.348E+01 -.314E+00 0.195E-02 0.688E-03 0.213E-04
-.731E+02 -.209E+03 0.649E+02 0.732E+02 0.209E+03 -.654E+02 -.495E+00 -.994E+00 -.211E+00 -.475E-03 -.307E-03 -.609E-02
0.107E+03 0.194E+03 -.947E+02 -.111E+03 -.198E+03 0.991E+02 0.322E+01 0.401E+01 -.438E+01 -.186E-02 -.136E-02 -.666E-03
-.242E+03 0.474E+02 0.525E+02 0.248E+03 -.486E+02 -.559E+02 -.552E+01 0.137E+01 0.344E+01 0.242E-02 -.285E-02 0.118E-02
0.224E+03 -.117E+03 0.323E+01 -.229E+03 0.120E+03 -.558E+01 0.539E+01 -.304E+01 0.238E+01 -.681E-02 -.149E-02 0.136E-02
0.219E+02 0.197E+01 0.856E+02 -.237E+02 -.272E+01 -.909E+02 0.192E+01 0.804E+00 0.529E+01 0.281E-03 0.153E-04 0.832E-04
-.169E+02 -.726E+02 0.418E+02 0.177E+02 0.776E+02 -.453E+02 -.853E+00 -.484E+01 0.313E+01 0.524E-04 -.136E-03 -.330E-03
-.332E+02 -.535E+02 -.451E+02 0.351E+02 0.541E+02 0.512E+02 -.171E+01 -.248E+00 -.574E+01 0.337E-03 -.255E-04 0.162E-03
-.217E+02 0.796E+02 -.257E+02 0.248E+02 -.841E+02 0.270E+02 -.306E+01 0.454E+01 -.131E+01 0.173E-03 -.285E-03 -.322E-03
0.321E+02 0.895E+01 -.733E+02 -.333E+02 -.628E+01 0.779E+02 0.115E+01 -.268E+01 -.474E+01 -.362E-03 0.161E-03 -.254E-04
0.716E+02 0.472E+02 0.179E+02 -.764E+02 -.489E+02 -.201E+02 0.481E+01 0.164E+01 0.233E+01 -.177E-03 0.123E-04 -.172E-03
-.535E+02 0.697E+02 -.365E+01 0.551E+02 -.752E+02 0.435E+01 -.141E+01 0.543E+01 -.734E+00 0.189E-03 -.268E-03 -.711E-05
-.381E+02 0.224E+00 0.722E+02 0.375E+02 0.666E+00 -.771E+02 0.728E+00 -.964E+00 0.530E+01 0.407E-03 -.752E-03 0.355E-03
-.811E+02 -.332E+02 -.172E+02 0.850E+02 0.363E+02 0.188E+02 -.401E+01 -.332E+01 -.171E+01 0.225E-03 -.703E-03 0.106E-03
0.839E+02 0.249E+02 -.572E+01 -.882E+02 -.286E+02 0.601E+01 0.413E+01 0.370E+01 -.321E+00 -.228E-03 0.155E-03 0.293E-03
0.448E+02 -.682E+02 -.380E+02 -.462E+02 0.729E+02 0.411E+02 0.142E+01 -.462E+01 -.303E+01 -.861E-03 -.382E-03 0.220E-03
0.377E+02 -.391E+02 0.607E+02 -.371E+02 0.407E+02 -.659E+02 -.707E+00 -.154E+01 0.531E+01 -.922E-03 -.285E-03 0.452E-03
0.146E+02 0.204E+03 0.186E+03 -.638E+01 -.213E+03 -.218E+03 -.827E+01 0.943E+01 0.320E+02 -.772E-02 0.264E-02 -.549E-02
-.161E+03 -.890E+01 -.235E+03 0.160E+03 0.176E+02 0.271E+03 0.123E+01 -.874E+01 -.358E+02 -.469E-02 -.860E-02 0.298E-02
0.694E+02 -.817E+02 -.263E+03 -.573E+02 0.829E+02 0.298E+03 -.121E+02 -.113E+01 -.350E+02 -.834E-03 -.573E-02 0.412E-02
-----------------------------------------------------------------------------------------------
0.135E+02 -.114E+00 0.330E+02 -.426E-13 0.426E-13 0.227E-12 -.135E+02 0.123E+00 -.330E+02 -.179E-01 -.216E-01 -.132E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25571 10.22541 10.26229 -0.003918 0.000493 -0.143455
6.40800 11.31834 8.75810 0.292708 0.533032 0.466342
6.96553 12.47970 9.18578 -0.454607 -0.687582 -0.730905
5.07529 7.87616 10.90696 -0.154863 -0.023219 0.004383
8.87846 10.00365 10.22953 0.215797 0.129978 0.047098
4.05589 11.56303 10.77618 -0.247707 -0.228567 0.032390
6.04111 11.17097 7.74160 0.056059 0.054599 -0.071260
7.12274 13.37633 8.59783 0.001385 0.199208 -0.391789
7.27467 12.53050 10.22010 0.233683 0.293968 0.400842
5.67741 6.98988 11.15889 0.040110 -0.000727 -0.075361
4.85241 8.41939 11.84523 0.033960 -0.000643 -0.161823
4.12546 7.55148 10.45025 0.038952 -0.067786 0.100215
9.15775 8.95059 10.36901 0.224488 -0.048105 -0.032976
8.71172 10.19627 9.14467 0.078238 -0.073962 0.354279
9.69323 10.67450 10.57604 -0.168351 -0.288620 -0.087943
3.23612 10.82796 10.83628 -0.127809 0.084106 -0.030539
3.78570 12.45067 11.36013 0.001648 0.083418 0.086102
4.20027 11.85715 9.72122 -0.152632 0.068443 0.094149
5.76537 8.68684 9.94949 -0.083074 0.055544 -0.063318
7.71460 10.27647 11.01651 0.184069 -0.078325 0.045471
5.24437 10.99005 11.31489 -0.008134 -0.005254 0.158097
-----------------------------------------------------------------------------------
total drift: 0.006871 -0.012221 -0.006001
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0918952483 eV
energy without entropy= -116.1035044852 energy(sigma->0) = -116.09576499
d Force = 0.1830965E-01[ 0.167E-01, 0.199E-01] d Energy = 0.1832331E-01-0.137E-04
d Force = 0.1921305E+01[ 0.194E+01, 0.191E+01] d Ewald = 0.1921299E+01 0.589E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.018323 1 .order -0.018310 -0.019907 -0.016712
(g-gl).g = 0.205E+00 g.g = 0.208E+00 gl.gl = 0.122E+00
g(Force) = 0.208E+00 g(Stress)= 0.000E+00 ortho = 0.190E-02
gamma = 1.68117
trial = 0.09430
opt step = 0.37721 (harmonic = 0.58755) maximal distance =0.03591941
next E = -116.135588 (d E = -0.06202)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2054442E-01 (-0.9701946E+00)
number of electron 53.9999974 magnetization 0.0000000
augmentation part 2.4704673 magnetization 0.0000000
free energy = -0.116112436192E+03 energy without entropy= -0.116124038563E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1518012E-01 (-0.2060276E-01)
number of electron 53.9999974 magnetization 0.0000000
augmentation part 2.4759719 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9607
0.9607
free energy = -0.116127616308E+03 energy without entropy= -0.116139218844E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.8423817E-03 (-0.5178957E-03)
number of electron 53.9999974 magnetization 0.0000000
augmentation part 2.4744988 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6246
0.9702 2.2790
free energy = -0.116126773926E+03 energy without entropy= -0.116138376507E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6600215E-03 (-0.5607076E-03)
number of electron 53.9999974 magnetization 0.0000000
augmentation part 2.4712010 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3718
2.3277 0.8939 0.8939
free energy = -0.116127433948E+03 energy without entropy= -0.116139036961E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.3470451E-04 (-0.1036636E-03)
number of electron 53.9999974 magnetization 0.0000000
augmentation part 2.4720882 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3547
2.4315 1.1005 1.1005 0.7864
free energy = -0.116127399243E+03 energy without entropy= -0.116139002167E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1062881E-05 (-0.4050693E-04)
number of electron 53.9999974 magnetization 0.0000000
augmentation part 2.4734364 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2724
2.3304 1.0627 1.0627 0.9531 0.9531
free energy = -0.116127398181E+03 energy without entropy= -0.116139001064E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6141794E-05 (-0.4184351E-05)
number of electron 53.9999974 magnetization 0.0000000
augmentation part 2.4734364 magnetization 0.0000000
free energy = -0.116127404322E+03 energy without entropy= -0.116139007249E+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 -93.7578 2 -58.5089 3 -58.8421 4 -59.5940 5 -59.4614
6 -59.5057 7 -42.0709 8 -42.2075 9 -41.9930 10 -41.7770
11 -41.8200 12 -41.8352 13 -41.7198 14 -41.7636 15 -41.7743
16 -41.8738 17 -41.8522 18 -41.8713 19 -80.3795 20 -80.1454
21 -80.2310
E-fermi : -5.9834 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 -25.4969 1.00000
2 -24.8242 1.00000
3 -24.7543 1.00000
4 -18.8990 1.00000
5 -17.0173 1.00000
6 -16.6848 1.00000
7 -16.3757 1.00000
8 -14.1496 1.00000
9 -12.9148 1.00000
10 -11.8954 1.00000
11 -11.6158 1.00000
12 -11.4664 1.00000
13 -10.9332 1.00000
14 -10.7963 1.00000
15 -10.6982 1.00000
16 -10.4799 1.00000
17 -10.3747 1.00000
18 -10.1845 1.00000
19 -9.6313 1.00000
20 -8.2959 1.00000
21 -7.6485 1.00000
22 -7.4920 1.00000
23 -6.9628 1.00000
24 -6.8623 1.00000
25 -6.7479 1.00000
26 -6.6741 1.00001
27 -6.1518 0.99999
28 -1.6953 -0.00000
29 -0.4795 0.00000
30 -0.1891 0.00000
31 -0.1279 0.00000
32 0.0615 0.00000
33 0.0785 0.00000
34 0.1278 0.00000
35 0.2433 0.00000
36 0.2771 0.00000
37 0.2975 0.00000
38 0.3102 0.00000
39 0.4337 0.00000
40 0.4575 0.00000
41 0.4609 0.00000
42 0.4656 0.00000
43 0.4871 0.00000
44 0.5095 0.00000
45 0.5509 0.00000
46 0.5936 0.00000
47 0.6269 0.00000
48 0.6477 0.00000
49 0.6852 0.00000
50 0.7172 0.00000
51 0.7301 0.00000
52 0.7926 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4969 1.00000
2 -24.8242 1.00000
3 -24.7543 1.00000
4 -18.8990 1.00000
5 -17.0173 1.00000
6 -16.6848 1.00000
7 -16.3757 1.00000
8 -14.1496 1.00000
9 -12.9148 1.00000
10 -11.8954 1.00000
11 -11.6158 1.00000
12 -11.4664 1.00000
13 -10.9332 1.00000
14 -10.7963 1.00000
15 -10.6982 1.00000
16 -10.4799 1.00000
17 -10.3747 1.00000
18 -10.1845 1.00000
19 -9.6313 1.00000
20 -8.2959 1.00000
21 -7.6485 1.00000
22 -7.4920 1.00000
23 -6.9628 1.00000
24 -6.8623 1.00000
25 -6.7479 1.00000
26 -6.6741 1.00001
27 -6.1518 0.99999
28 -1.6953 -0.00000
29 -0.4795 0.00000
30 -0.1891 0.00000
31 -0.1279 0.00000
32 0.0615 0.00000
33 0.0785 0.00000
34 0.1278 0.00000
35 0.2433 0.00000
36 0.2771 0.00000
37 0.2975 0.00000
38 0.3102 0.00000
39 0.4337 0.00000
40 0.4575 0.00000
41 0.4609 0.00000
42 0.4655 0.00000
43 0.4871 0.00000
44 0.5095 0.00000
45 0.5509 0.00000
46 0.5936 0.00000
47 0.6269 0.00000
48 0.6477 0.00000
49 0.6852 0.00000
50 0.7172 0.00000
51 0.7301 0.00000
52 0.7926 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.641 27.410 -0.007 0.006 -0.001 -0.014 0.012 -0.002
27.410 38.257 -0.010 0.009 -0.002 -0.019 0.016 -0.003
-0.007 -0.010 4.356 0.002 -0.000 8.127 0.004 -0.000
0.006 0.009 0.002 4.356 0.000 0.004 8.126 0.000
-0.001 -0.002 -0.000 0.000 4.357 -0.000 0.000 8.129
-0.014 -0.019 8.127 0.004 -0.000 15.171 0.007 -0.001
0.012 0.016 0.004 8.126 0.000 0.007 15.169 0.000
-0.002 -0.003 -0.000 0.000 8.129 -0.001 0.000 15.174
pseudopotential strength for first ion, spin component: 2
19.641 27.410 -0.007 0.006 -0.001 -0.014 0.012 -0.002
27.410 38.257 -0.010 0.009 -0.002 -0.019 0.016 -0.003
-0.007 -0.010 4.356 0.002 -0.000 8.127 0.004 -0.000
0.006 0.009 0.002 4.356 0.000 0.004 8.126 0.000
-0.001 -0.002 -0.000 0.000 4.357 -0.000 0.000 8.129
-0.014 -0.019 8.127 0.004 -0.000 15.171 0.007 -0.001
0.012 0.016 0.004 8.126 0.000 0.007 15.169 0.000
-0.002 -0.003 -0.000 0.000 8.129 -0.001 0.000 15.174
total augmentation occupancy for first ion, spin component: 1
11.788 -6.106 -0.453 1.380 0.037 0.191 -0.576 -0.015
-6.106 3.362 0.365 -0.978 -0.016 -0.139 0.378 0.007
-0.453 0.365 5.673 0.594 0.121 -1.818 -0.298 -0.045
1.380 -0.978 0.594 4.960 0.103 -0.296 -1.517 -0.051
0.037 -0.016 0.121 0.103 5.766 -0.045 -0.051 -1.867
0.191 -0.139 -1.818 -0.296 -0.045 0.608 0.128 0.016
-0.576 0.378 -0.298 -1.517 -0.051 0.128 0.486 0.021
-0.015 0.007 -0.045 -0.051 -1.867 0.016 0.021 0.633
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
------------------------ 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 1282.42621 2255.93896 1226.01559 57.90811 -290.01677 -269.60003
Hartree 1843.90922 2851.55672 1986.33188 26.31611 -247.88784 -226.83975
E(xc) -215.88424 -215.64795 -215.71187 0.22566 -0.11299 0.02415
Local -3686.13745 -5679.33612 -3781.96963 -82.32740 538.04490 493.61270
n-local -87.36731 -93.26293 -94.78094 -1.20127 -1.52711 -2.38265
augment 13.64594 15.46072 15.23121 0.31909 0.31154 0.63894
Kinetic 847.97102 861.57635 860.80731 -1.76347 0.61135 4.36896
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.4924687 -2.7701018 -3.1323038 -0.5231712 -0.5769164 -0.1776707
in kB -0.0657518 -0.3698495 -0.4182088 -0.0698511 -0.0770269 -0.0237217
external PRESSURE = -0.2846034 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
-----------------------------------------------------------------------------------------------
0.169E+01 0.802E+01 0.553E+02 -.133E+01 -.571E+01 -.565E+02 -.227E+00 -.223E+01 0.915E+00 -.751E-03 -.585E-02 0.728E-03
0.241E+02 -.433E+01 0.191E+03 -.246E+02 0.123E+01 -.190E+03 0.599E+00 0.329E+01 -.605E+00 0.189E-02 -.152E-02 -.654E-04
-.727E+02 -.209E+03 0.656E+02 0.729E+02 0.210E+03 -.658E+02 -.349E+00 -.946E+00 0.649E-01 -.124E-02 -.246E-02 -.884E-02
0.107E+03 0.194E+03 -.955E+02 -.110E+03 -.198E+03 0.999E+02 0.327E+01 0.391E+01 -.438E+01 -.199E-02 -.114E-02 -.438E-02
-.241E+03 0.473E+02 0.507E+02 0.247E+03 -.486E+02 -.540E+02 -.571E+01 0.115E+01 0.338E+01 0.399E-02 -.528E-02 0.124E-02
0.223E+03 -.116E+03 0.272E+01 -.229E+03 0.119E+03 -.495E+01 0.555E+01 -.293E+01 0.238E+01 -.942E-02 -.512E-02 0.395E-02
0.219E+02 0.322E+01 0.852E+02 -.237E+02 -.406E+01 -.903E+02 0.192E+01 0.942E+00 0.519E+01 0.298E-03 -.307E-03 0.365E-03
-.167E+02 -.718E+02 0.423E+02 0.175E+02 0.767E+02 -.458E+02 -.848E+00 -.478E+01 0.316E+01 0.152E-03 -.156E-03 -.344E-03
-.331E+02 -.534E+02 -.444E+02 0.349E+02 0.540E+02 0.500E+02 -.168E+01 -.283E+00 -.555E+01 0.451E-03 -.636E-03 0.569E-03
-.224E+02 0.793E+02 -.251E+02 0.254E+02 -.836E+02 0.262E+02 -.308E+01 0.443E+01 -.122E+01 0.973E-04 -.524E-03 -.809E-03
0.317E+02 0.952E+01 -.733E+02 -.328E+02 -.695E+01 0.777E+02 0.111E+01 -.262E+01 -.473E+01 -.972E-03 0.211E-03 -.299E-03
0.714E+02 0.479E+02 0.178E+02 -.762E+02 -.497E+02 -.200E+02 0.481E+01 0.172E+01 0.234E+01 -.451E-03 0.833E-04 -.519E-03
-.531E+02 0.697E+02 -.334E+01 0.546E+02 -.750E+02 0.403E+01 -.135E+01 0.540E+01 -.680E+00 0.292E-03 -.454E-03 -.384E-03
-.378E+02 0.594E+00 0.722E+02 0.372E+02 0.347E+00 -.774E+02 0.787E+00 -.933E+00 0.538E+01 0.879E-03 -.149E-02 0.408E-03
-.811E+02 -.338E+02 -.180E+02 0.852E+02 0.371E+02 0.197E+02 -.405E+01 -.345E+01 -.182E+01 0.655E-03 -.129E-02 -.246E-03
0.841E+02 0.254E+02 -.591E+01 -.886E+02 -.292E+02 0.623E+01 0.420E+01 0.382E+01 -.335E+00 -.596E-03 -.137E-03 0.540E-03
0.443E+02 -.683E+02 -.382E+02 -.457E+02 0.729E+02 0.413E+02 0.134E+01 -.461E+01 -.304E+01 -.165E-02 -.886E-03 0.344E-03
0.375E+02 -.391E+02 0.606E+02 -.369E+02 0.408E+02 -.659E+02 -.743E+00 -.155E+01 0.533E+01 -.180E-02 -.748E-03 0.818E-03
0.173E+02 0.202E+03 0.190E+03 -.955E+01 -.212E+03 -.223E+03 -.781E+01 0.938E+01 0.325E+02 -.102E-01 -.310E-02 -.773E-02
-.162E+03 -.774E+01 -.234E+03 0.161E+03 0.162E+02 0.270E+03 0.108E+01 -.853E+01 -.356E+02 -.363E-02 -.148E-01 0.130E-02
0.689E+02 -.832E+02 -.263E+03 -.570E+02 0.847E+02 0.299E+03 -.120E+02 -.147E+01 -.351E+02 -.878E-02 -.888E-02 0.533E-02
-----------------------------------------------------------------------------------------------
0.132E+02 0.334E+00 0.325E+02 0.213E-13 -.171E-12 -.114E-12 -.132E+02 -.282E+00 -.325E+02 -.328E-01 -.545E-01 -.802E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25075 10.22756 10.26783 0.136718 0.078223 -0.241116
6.41659 11.32729 8.76438 0.020247 0.189780 0.165719
6.96511 12.49527 9.16210 -0.182768 -0.450728 -0.196751
5.07350 7.88363 10.89898 0.032081 -0.199703 0.071191
8.88033 9.99802 10.23889 -0.162503 -0.122547 0.166130
4.05101 11.55670 10.78427 0.080378 -0.068077 0.156300
6.04406 11.15163 7.74937 0.104584 0.106751 0.032588
7.12207 13.38731 8.56315 -0.019158 0.113351 -0.360171
7.28159 12.55744 10.20496 0.132337 0.315266 0.068567
5.69240 6.99829 11.14055 -0.089441 0.137016 -0.071907
4.85611 8.42305 11.84516 0.041017 -0.047362 -0.282237
4.12871 7.54666 10.44399 -0.012491 -0.056388 0.121907
9.15432 8.93940 10.37161 0.230055 0.065866 0.012435
8.70710 10.18316 9.15905 0.097949 0.006696 0.213585
9.67805 10.67046 10.59340 0.049620 -0.178640 -0.053934
3.24206 10.82157 10.84549 -0.309865 -0.047316 -0.008146
3.79126 12.44666 11.37225 -0.045291 0.030346 0.033645
4.20062 11.85045 9.73167 -0.166001 0.083565 0.048724
5.75257 8.69542 9.93292 -0.113732 0.113312 -0.009983
7.70652 10.26856 11.02474 0.354582 -0.127650 0.004109
5.24707 10.98681 11.32623 -0.178316 0.058237 0.129342
-----------------------------------------------------------------------------------
total drift: 0.012765 -0.002407 0.005498
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.1274043224 eV
energy without entropy= -116.1390072488 energy(sigma->0) = -116.13127196
d Force = 0.3560133E-01[ 0.211E-01, 0.501E-01] d Energy = 0.3550907E-01 0.923E-04
d Force = 0.5954699E+01[ 0.610E+01, 0.581E+01] d Ewald = 0.5954570E+01 0.129E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.7859799E-01 (-0.3855352E+01)
number of electron 53.9999965 magnetization -0.0000000
augmentation part 2.4577148 magnetization 0.0000000
free energy = -0.116048800190E+03 energy without entropy= -0.116060401645E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6713161E-01 (-0.8882790E-01)
number of electron 53.9999965 magnetization -0.0000000
augmentation part 2.4730847 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8985
0.8985
free energy = -0.116115931803E+03 energy without entropy= -0.116127538086E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.5271476E-02 (-0.2316710E-02)
number of electron 53.9999965 magnetization -0.0000000
augmentation part 2.4688215 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5778
0.9707 2.1848
free energy = -0.116110660327E+03 energy without entropy= -0.116122263549E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1790682E-02 (-0.2778211E-02)
number of electron 53.9999965 magnetization -0.0000000
augmentation part 2.4602384 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3621
2.2883 0.8991 0.8991
free energy = -0.116112451009E+03 energy without entropy= -0.116124052400E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.2708665E-03 (-0.5019943E-03)
number of electron 53.9999965 magnetization -0.0000000
augmentation part 2.4626365 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3537
2.4135 1.1023 1.1023 0.7968
free energy = -0.116112180143E+03 energy without entropy= -0.116123782790E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9789655E-05 (-0.2242780E-03)
number of electron 53.9999965 magnetization -0.0000000
augmentation part 2.4658235 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2672
2.3248 1.0409 1.0409 0.9648 0.9648
free energy = -0.116112189932E+03 energy without entropy= -0.116123793574E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6332939E-05 (-0.2371056E-04)
number of electron 53.9999965 magnetization -0.0000000
augmentation part 2.4649298 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3791
2.4359 1.9618 1.0188 1.0188 0.8130 1.0265
free energy = -0.116112196265E+03 energy without entropy= -0.116123799534E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.7363981E-04 (-0.7372507E-05)
number of electron 53.9999965 magnetization -0.0000000
augmentation part 2.4648350 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3153
2.4829 1.8733 1.0505 1.0505 0.8866 0.9317 0.9317
free energy = -0.116112269905E+03 energy without entropy= -0.116123873172E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2952226E-04 (-0.7619501E-06)
number of electron 53.9999965 magnetization -0.0000000
augmentation part 2.4647940 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3595
2.5318 2.1103 1.0059 1.0059 1.2411 1.2411 0.9177 0.8224
free energy = -0.116112299427E+03 energy without entropy= -0.116123902738E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 10) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.4625890E-04 (-0.1423000E-05)
number of electron 53.9999965 magnetization -0.0000000
augmentation part 2.4649365 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3134
2.5803 2.1429 1.0030 1.0030 1.1987 1.1987 0.9287 0.8828 0.8828
free energy = -0.116112345686E+03 energy without entropy= -0.116123949113E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2743751E-04 (-0.2771911E-06)
number of electron 53.9999965 magnetization -0.0000000
augmentation part 2.4649473 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4113
2.6927 2.3470 1.8207 1.0177 1.0177 1.2626 1.2626 1.0152 0.8385 0.8385
free energy = -0.116112373124E+03 energy without entropy= -0.116123976563E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 12) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.5721583E-04 (-0.3942183E-06)
number of electron 53.9999965 magnetization -0.0000000
augmentation part 2.4649714 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4207
3.3163 2.5205 1.8735 1.0383 1.0383 1.0981 1.0981 1.0272 0.9375 0.9375
0.7423
free energy = -0.116112430339E+03 energy without entropy= -0.116124033800E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2005392E-04 (-0.1479719E-06)
number of electron 53.9999965 magnetization 0.0000000
augmentation part 2.4649569 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4460
3.7844 2.5153 1.8694 1.2108 1.2108 1.0307 1.0307 1.1288 1.1288 0.9383
0.8172 0.6867
free energy = -0.116112450393E+03 energy without entropy= -0.116124053864E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 14) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2365828E-04 (-0.1628195E-06)
number of electron 53.9999965 magnetization -0.0000000
augmentation part 2.4649242 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5174
4.7549 2.5217 2.1670 1.5711 1.0436 1.0436 1.1203 1.1203 1.1763 0.8963
0.8963 0.7446 0.6703
free energy = -0.116112474052E+03 energy without entropy= -0.116124077519E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1111157E-04 (-0.8211683E-07)
number of electron 53.9999965 magnetization 0.0000000
augmentation part 2.4649135 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5299
5.1248 2.5678 2.2008 1.5093 1.1696 1.1696 1.0196 1.0196 1.2621 1.0413
1.0413 0.8813 0.8044 0.6076
free energy = -0.116112485163E+03 energy without entropy= -0.116124088627E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 16) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6567875E-05 (-0.3863898E-07)
number of electron 53.9999965 magnetization 0.0000000
augmentation part 2.4649135 magnetization -0.0000000
free energy = -0.116112491731E+03 energy without entropy= -0.116124095197E+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 -93.7097 2 -58.4721 3 -58.8299 4 -59.6250 5 -59.4554
6 -59.5232 7 -41.9065 8 -42.1795 9 -41.7554 10 -41.6630
11 -41.8056 12 -41.8785 13 -41.6969 14 -41.8628 15 -41.9669
16 -42.0799 17 -41.8622 18 -41.9451 19 -80.3933 20 -80.0867
21 -80.2224
E-fermi : -5.9980 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 -25.4621 1.00000
2 -24.8010 1.00000
3 -24.6398 1.00000
4 -18.8570 1.00000
5 -17.0367 1.00000
6 -16.6720 1.00000
7 -16.4323 1.00000
8 -14.0585 1.00000
9 -12.8328 1.00000
10 -11.8407 1.00000
11 -11.5844 1.00000
12 -11.4154 1.00000
13 -10.9634 1.00000
14 -10.8225 1.00000
15 -10.7198 1.00000
16 -10.4525 1.00000
17 -10.3786 1.00000
18 -10.1119 1.00000
19 -9.5671 1.00000
20 -8.3007 1.00000
21 -7.6734 1.00000
22 -7.5183 1.00000
23 -6.9750 1.00000
24 -6.8595 1.00000
25 -6.7314 1.00000
26 -6.6914 1.00001
27 -6.1664 0.99999
28 -1.6177 -0.00000
29 -0.4839 0.00000
30 -0.1794 0.00000
31 -0.1302 0.00000
32 0.0602 0.00000
33 0.0754 0.00000
34 0.1382 0.00000
35 0.2216 0.00000
36 0.2842 0.00000
37 0.3019 0.00000
38 0.3161 0.00000
39 0.4362 0.00000
40 0.4583 0.00000
41 0.4640 0.00000
42 0.4714 0.00000
43 0.4935 0.00000
44 0.5162 0.00000
45 0.5522 0.00000
46 0.5872 0.00000
47 0.6509 0.00000
48 0.6597 0.00000
49 0.6890 0.00000
50 0.7177 0.00000
51 0.7355 0.00000
52 0.8012 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4621 1.00000
2 -24.8010 1.00000
3 -24.6398 1.00000
4 -18.8570 1.00000
5 -17.0367 1.00000
6 -16.6720 1.00000
7 -16.4323 1.00000
8 -14.0585 1.00000
9 -12.8328 1.00000
10 -11.8407 1.00000
11 -11.5844 1.00000
12 -11.4154 1.00000
13 -10.9634 1.00000
14 -10.8225 1.00000
15 -10.7198 1.00000
16 -10.4525 1.00000
17 -10.3786 1.00000
18 -10.1119 1.00000
19 -9.5671 1.00000
20 -8.3007 1.00000
21 -7.6734 1.00000
22 -7.5183 1.00000
23 -6.9750 1.00000
24 -6.8595 1.00000
25 -6.7314 1.00000
26 -6.6914 1.00001
27 -6.1664 0.99999
28 -1.6177 -0.00000
29 -0.4839 0.00000
30 -0.1794 0.00000
31 -0.1302 0.00000
32 0.0602 0.00000
33 0.0754 0.00000
34 0.1382 0.00000
35 0.2216 0.00000
36 0.2842 0.00000
37 0.3019 0.00000
38 0.3161 0.00000
39 0.4362 0.00000
40 0.4583 0.00000
41 0.4640 0.00000
42 0.4714 0.00000
43 0.4935 0.00000
44 0.5162 0.00000
45 0.5522 0.00000
46 0.5872 0.00000
47 0.6509 0.00000
48 0.6597 0.00000
49 0.6890 0.00000
50 0.7177 0.00000
51 0.7355 0.00000
52 0.8012 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.636 27.404 -0.008 0.006 -0.003 -0.015 0.011 -0.005
27.404 38.248 -0.011 0.008 -0.004 -0.022 0.016 -0.007
-0.008 -0.011 4.356 0.002 -0.000 8.126 0.004 -0.001
0.006 0.008 0.002 4.356 0.000 0.004 8.126 0.000
-0.003 -0.004 -0.000 0.000 4.357 -0.001 0.000 8.128
-0.015 -0.022 8.126 0.004 -0.001 15.169 0.008 -0.001
0.011 0.016 0.004 8.126 0.000 0.008 15.168 0.001
-0.005 -0.007 -0.001 0.000 8.128 -0.001 0.001 15.173
pseudopotential strength for first ion, spin component: 2
19.636 27.404 -0.008 0.006 -0.003 -0.015 0.011 -0.005
27.404 38.248 -0.011 0.008 -0.004 -0.022 0.016 -0.007
-0.008 -0.011 4.356 0.002 -0.000 8.126 0.004 -0.001
0.006 0.008 0.002 4.356 0.000 0.004 8.126 0.000
-0.003 -0.004 -0.000 0.000 4.357 -0.001 0.000 8.128
-0.015 -0.022 8.126 0.004 -0.001 15.169 0.008 -0.001
0.011 0.016 0.004 8.126 0.000 0.008 15.168 0.001
-0.005 -0.007 -0.001 0.000 8.128 -0.001 0.001 15.173
total augmentation occupancy for first ion, spin component: 1
11.858 -6.149 -0.437 1.454 0.032 0.184 -0.605 -0.013
-6.149 3.388 0.358 -1.017 -0.009 -0.136 0.394 0.004
-0.437 0.358 5.622 0.680 0.105 -1.794 -0.329 -0.038
1.454 -1.017 0.680 5.039 0.100 -0.328 -1.551 -0.052
0.032 -0.009 0.105 0.100 5.821 -0.038 -0.053 -1.887
0.184 -0.136 -1.794 -0.328 -0.038 0.598 0.140 0.013
-0.605 0.394 -0.329 -1.551 -0.053 0.140 0.500 0.022
-0.013 0.004 -0.038 -0.052 -1.887 0.013 0.022 0.641
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
------------------------ 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 1265.18821 2249.91806 1236.50296 65.59071 -278.84592 -264.54978
Hartree 1830.46048 2843.96222 1995.36860 28.80387 -242.38355 -223.07235
E(xc) -215.80498 -215.52256 -215.58878 0.24501 -0.09525 0.03638
Local -3656.03582 -5664.99498 -3801.93263 -90.96051 522.21547 485.17305
n-local -86.91570 -92.87627 -94.33730 -1.29174 -1.35006 -2.46555
augment 13.60961 15.42313 15.15869 0.30269 0.29019 0.62418
Kinetic 848.31051 860.27385 859.90500 -2.38041 -0.24686 4.20220
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.2435359 -2.8724141 -3.9792974 0.3096140 -0.4159827 -0.0518558
in kB -0.0325156 -0.3835097 -0.5312950 0.0413380 -0.0555398 -0.0069235
external PRESSURE = -0.3157735 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
-----------------------------------------------------------------------------------------------
0.819E+00 0.527E+01 0.559E+02 -.789E-01 -.271E+01 -.567E+02 -.325E+00 -.236E+01 0.342E+00 -.271E-03 -.109E-03 0.425E-04
0.215E+02 -.414E+01 0.185E+03 -.222E+02 0.727E+00 -.184E+03 0.180E+00 0.291E+01 -.118E+01 0.606E-05 0.311E-04 -.903E-05
-.716E+02 -.209E+03 0.673E+02 0.720E+02 0.210E+03 -.671E+02 -.672E-01 -.861E+00 0.588E+00 0.154E-04 0.179E-04 0.214E-05
0.106E+03 0.194E+03 -.968E+02 -.109E+03 -.199E+03 0.101E+03 0.339E+01 0.373E+01 -.441E+01 0.229E-03 0.259E-03 -.491E-03
-.240E+03 0.472E+02 0.474E+02 0.245E+03 -.486E+02 -.503E+02 -.610E+01 0.706E+00 0.327E+01 0.133E-03 -.473E-04 -.107E-03
0.222E+03 -.115E+03 0.171E+01 -.227E+03 0.118E+03 -.370E+01 0.586E+01 -.269E+01 0.239E+01 0.372E-03 -.147E-03 0.228E-03
0.217E+02 0.557E+01 0.841E+02 -.234E+02 -.652E+01 -.888E+02 0.189E+01 0.119E+01 0.494E+01 0.585E-05 -.143E-04 0.367E-04
-.163E+02 -.702E+02 0.433E+02 0.170E+02 0.748E+02 -.468E+02 -.837E+00 -.467E+01 0.321E+01 -.816E-06 -.562E-04 0.452E-04
-.330E+02 -.530E+02 -.430E+02 0.346E+02 0.537E+02 0.477E+02 -.161E+01 -.338E+00 -.520E+01 -.164E-04 -.132E-04 -.139E-04
-.236E+02 0.787E+02 -.237E+02 0.264E+02 -.825E+02 0.247E+02 -.311E+01 0.421E+01 -.104E+01 0.572E-04 -.663E-04 -.358E-04
0.309E+02 0.107E+02 -.733E+02 -.318E+02 -.830E+01 0.774E+02 0.102E+01 -.250E+01 -.469E+01 -.153E-04 0.559E-04 0.414E-04
0.709E+02 0.493E+02 0.176E+02 -.758E+02 -.512E+02 -.198E+02 0.479E+01 0.188E+01 0.236E+01 -.721E-04 -.284E-04 -.751E-04
-.522E+02 0.695E+02 -.271E+01 0.537E+02 -.746E+02 0.339E+01 -.125E+01 0.534E+01 -.575E+00 0.686E-04 -.115E-03 -.127E-04
-.373E+02 0.134E+01 0.723E+02 0.365E+02 -.304E+00 -.779E+02 0.909E+00 -.866E+00 0.552E+01 0.577E-05 0.591E-05 -.892E-04
-.809E+02 -.350E+02 -.196E+02 0.855E+02 0.388E+02 0.216E+02 -.411E+01 -.371E+01 -.205E+01 0.895E-04 0.277E-04 -.595E-06
0.844E+02 0.262E+02 -.629E+01 -.894E+02 -.306E+02 0.669E+01 0.433E+01 0.407E+01 -.364E+00 -.889E-04 -.609E-04 0.339E-04
0.433E+02 -.684E+02 -.386E+02 -.446E+02 0.729E+02 0.416E+02 0.118E+01 -.458E+01 -.306E+01 -.270E-04 0.496E-04 0.671E-04
0.370E+02 -.392E+02 0.605E+02 -.364E+02 0.409E+02 -.659E+02 -.817E+00 -.157E+01 0.538E+01 0.384E-04 0.960E-05 -.551E-04
0.226E+02 0.199E+03 0.198E+03 -.158E+02 -.208E+03 -.232E+03 -.692E+01 0.924E+01 0.335E+02 -.116E-04 0.146E-03 -.698E-03
-.162E+03 -.532E+01 -.232E+03 0.162E+03 0.132E+02 0.267E+03 0.775E+00 -.815E+01 -.353E+02 -.477E-03 0.171E-03 0.262E-03
0.679E+02 -.859E+02 -.265E+03 -.566E+02 0.882E+02 0.301E+03 -.118E+02 -.215E+01 -.354E+02 0.453E-03 -.137E-05 0.408E-03
-----------------------------------------------------------------------------------------------
0.126E+02 0.117E+01 0.318E+02 0.568E-13 0.284E-13 0.114E-12 -.126E+02 -.117E+01 -.318E+02 0.493E-03 0.115E-03 -.420E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24083 10.23188 10.27891 0.413781 0.209168 -0.463374
6.43377 11.34520 8.77694 -0.515349 -0.504443 -0.414640
6.96427 12.52642 9.11475 0.320138 0.018526 0.757368
5.06992 7.89856 10.88302 0.413094 -0.542334 0.177926
8.88407 9.98675 10.25761 -0.916544 -0.649140 0.372044
4.04123 11.54404 10.80045 0.747486 0.297074 0.407623
6.04996 11.11296 7.76491 0.222285 0.241640 0.276629
7.12074 13.40927 8.49381 -0.061570 -0.067105 -0.286091
7.29542 12.61132 10.17467 -0.061700 0.350866 -0.543006
5.72240 7.01512 11.10387 -0.357873 0.409060 -0.054996
4.86351 8.43037 11.84502 0.053351 -0.134767 -0.522440
4.13522 7.53701 10.43147 -0.102354 -0.031959 0.168107
9.14746 8.91700 10.37681 0.245830 0.295861 0.108493
8.69784 10.15695 9.18779 0.133095 0.169160 -0.075549
9.64770 10.66238 10.62811 0.491224 0.065453 0.034613
3.25394 10.80879 10.86392 -0.691188 -0.337030 0.041481
3.80239 12.43864 11.39649 -0.139068 -0.081936 -0.073561
4.20132 11.83705 9.75256 -0.191575 0.113591 -0.040159
5.72697 8.71256 9.89978 -0.164016 0.245630 0.099225
7.69036 10.25276 11.04119 0.672548 -0.240414 -0.065874
5.25248 10.98033 11.34890 -0.511593 0.173097 0.096180
-----------------------------------------------------------------------------------
total drift: 0.017638 -0.002393 0.013875
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.1124917311 eV
energy without entropy= -116.1240951971 energy(sigma->0) = -116.11635955
d Force =-0.1469251E-01[-0.715E-01, 0.421E-01] d Energy =-0.1491259E-01 0.220E-03
d Force = 0.1277193E+02[ 0.133E+02, 0.122E+02] d Ewald = 0.1277150E+02 0.426E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.6719372E-03 (-0.1530013E+01)
number of electron 53.9999967 magnetization 0.0000001
augmentation part 2.4717248 magnetization -0.0000002
free energy = -0.116111813226E+03 energy without entropy= -0.116123415057E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2353554E-01 (-0.3066812E-01)
number of electron 53.9999967 magnetization 0.0000001
augmentation part 2.4692548 magnetization -0.0000005
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0372
1.0372
free energy = -0.116135348770E+03 energy without entropy= -0.116146950174E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1133905E-02 (-0.6152883E-03)
number of electron 53.9999967 magnetization 0.0000003
augmentation part 2.4691769 magnetization -0.0000006
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6359
1.0041 2.2677
free energy = -0.116134214866E+03 energy without entropy= -0.116145816199E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8889431E-03 (-0.6291177E-03)
number of electron 53.9999967 magnetization 0.0000003
augmentation part 2.4714308 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3817
2.3387 0.9032 0.9032
free energy = -0.116135103809E+03 energy without entropy= -0.116146705077E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 5) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.3133186E-04 (-0.1123716E-03)
number of electron 53.9999967 magnetization 0.0000003
augmentation part 2.4709703 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3482
2.4353 1.0643 1.0643 0.8288
free energy = -0.116135135141E+03 energy without entropy= -0.116146736318E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1339914E-04 (-0.3176414E-04)
number of electron 53.9999967 magnetization 0.0000003
augmentation part 2.4698753 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2906
2.3605 1.0625 1.0625 0.9836 0.9836
free energy = -0.116135121741E+03 energy without entropy= -0.116146722849E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7033489E-05 (-0.3794197E-05)
number of electron 53.9999967 magnetization 0.0000003
augmentation part 2.4698753 magnetization 0.0000001
free energy = -0.116135128775E+03 energy without entropy= -0.116146729878E+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 -93.7377 2 -58.4904 3 -58.8325 4 -59.6055 5 -59.4592
6 -59.5124 7 -42.0057 8 -42.1926 9 -41.8942 10 -41.7364
11 -41.8156 12 -41.8547 13 -41.7126 14 -41.7990 15 -41.8461
16 -41.9522 17 -41.8569 18 -41.8975 19 -80.3856 20 -80.1225
21 -80.2276
E-fermi : -5.9888 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 -25.4831 1.00000
2 -24.8162 1.00000
3 -24.7107 1.00000
4 -18.8801 1.00000
5 -17.0235 1.00000
6 -16.6825 1.00000
7 -16.3971 1.00000
8 -14.1106 1.00000
9 -12.8828 1.00000
10 -11.8741 1.00000
11 -11.6019 1.00000
12 -11.4474 1.00000
13 -10.9425 1.00000
14 -10.8056 1.00000
15 -10.7072 1.00000
16 -10.4701 1.00000
17 -10.3789 1.00000
18 -10.1587 1.00000
19 -9.6030 1.00000
20 -8.2957 1.00000
21 -7.6586 1.00000
22 -7.5023 1.00000
23 -6.9648 1.00000
24 -6.8602 1.00000
25 -6.7273 1.00000
26 -6.6959 1.00000
27 -6.1572 1.00000
28 -1.6613 -0.00000
29 -0.4764 0.00000
30 -0.1763 0.00000
31 -0.1177 0.00000
32 0.0545 0.00000
33 0.0725 0.00000
34 0.1436 0.00000
35 0.2350 0.00000
36 0.2760 0.00000
37 0.3060 0.00000
38 0.3266 0.00000
39 0.4267 0.00000
40 0.4544 0.00000
41 0.4599 0.00000
42 0.4685 0.00000
43 0.4966 0.00000
44 0.5178 0.00000
45 0.5416 0.00000
46 0.5769 0.00000
47 0.6444 0.00000
48 0.6767 0.00000
49 0.6843 0.00000
50 0.7089 0.00000
51 0.7323 0.00000
52 0.7938 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4831 1.00000
2 -24.8162 1.00000
3 -24.7107 1.00000
4 -18.8801 1.00000
5 -17.0235 1.00000
6 -16.6825 1.00000
7 -16.3971 1.00000
8 -14.1106 1.00000
9 -12.8828 1.00000
10 -11.8741 1.00000
11 -11.6019 1.00000
12 -11.4474 1.00000
13 -10.9425 1.00000
14 -10.8056 1.00000
15 -10.7072 1.00000
16 -10.4701 1.00000
17 -10.3789 1.00000
18 -10.1587 1.00000
19 -9.6030 1.00000
20 -8.2957 1.00000
21 -7.6586 1.00000
22 -7.5023 1.00000
23 -6.9648 1.00000
24 -6.8602 1.00000
25 -6.7273 1.00000
26 -6.6959 1.00000
27 -6.1572 1.00000
28 -1.6613 -0.00000
29 -0.4764 0.00000
30 -0.1763 0.00000
31 -0.1178 0.00000
32 0.0545 0.00000
33 0.0725 0.00000
34 0.1436 0.00000
35 0.2350 0.00000
36 0.2760 0.00000
37 0.3059 0.00000
38 0.3266 0.00000
39 0.4267 0.00000
40 0.4544 0.00000
41 0.4599 0.00000
42 0.4685 0.00000
43 0.4966 0.00000
44 0.5178 0.00000
45 0.5416 0.00000
46 0.5769 0.00000
47 0.6444 0.00000
48 0.6766 0.00000
49 0.6843 0.00000
50 0.7089 0.00000
51 0.7323 0.00000
52 0.7938 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.639 27.407 -0.008 0.006 -0.002 -0.014 0.012 -0.003
27.407 38.253 -0.011 0.009 -0.003 -0.020 0.016 -0.005
-0.008 -0.011 4.356 0.002 -0.000 8.126 0.004 -0.001
0.006 0.009 0.002 4.356 0.000 0.004 8.126 0.000
-0.002 -0.003 -0.000 0.000 4.357 -0.001 0.000 8.128
-0.014 -0.020 8.126 0.004 -0.001 15.170 0.007 -0.001
0.012 0.016 0.004 8.126 0.000 0.007 15.168 0.000
-0.003 -0.005 -0.001 0.000 8.128 -0.001 0.000 15.174
pseudopotential strength for first ion, spin component: 2
19.639 27.407 -0.008 0.006 -0.002 -0.014 0.012 -0.003
27.407 38.253 -0.011 0.009 -0.003 -0.020 0.016 -0.005
-0.008 -0.011 4.356 0.002 -0.000 8.126 0.004 -0.001
0.006 0.009 0.002 4.356 0.000 0.004 8.126 0.000
-0.002 -0.003 -0.000 0.000 4.357 -0.001 0.000 8.128
-0.014 -0.020 8.126 0.004 -0.001 15.170 0.007 -0.001
0.012 0.016 0.004 8.126 0.000 0.007 15.168 0.000
-0.003 -0.005 -0.001 0.000 8.128 -0.001 0.000 15.174
total augmentation occupancy for first ion, spin component: 1
11.814 -6.122 -0.449 1.405 0.037 0.189 -0.586 -0.015
-6.122 3.372 0.364 -0.992 -0.015 -0.138 0.384 0.006
-0.449 0.364 5.655 0.626 0.116 -1.809 -0.309 -0.043
1.405 -0.992 0.626 4.988 0.102 -0.308 -1.529 -0.052
0.037 -0.015 0.116 0.102 5.787 -0.043 -0.052 -1.874
0.189 -0.138 -1.809 -0.308 -0.043 0.604 0.133 0.015
-0.586 0.384 -0.309 -1.529 -0.052 0.133 0.491 0.022
-0.015 0.006 -0.043 -0.052 -1.874 0.015 0.022 0.636
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
------------------------ 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 1276.07856 2253.84137 1229.86070 60.89175 -285.76235 -267.73464
Hartree 1838.97541 2848.84705 1989.66075 27.28273 -245.82978 -225.48041
E(xc) -215.85860 -215.60608 -215.67036 0.23276 -0.10598 0.02870
Local -3675.07274 -5674.26418 -3789.30421 -85.69332 532.07016 490.54059
n-local -87.20234 -93.11697 -94.62329 -1.23191 -1.46757 -2.41484
augment 13.63195 15.44655 15.20387 0.31324 0.30407 0.63431
Kinetic 848.10577 861.11298 860.51654 -1.99294 0.28414 4.31170
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.3978512 -2.7951310 -3.4118450 -0.1976956 -0.5072953 -0.1145923
in kB -0.0531190 -0.3731913 -0.4555317 -0.0263953 -0.0677314 -0.0152998
external PRESSURE = -0.2939473 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
-----------------------------------------------------------------------------------------------
0.136E+01 0.696E+01 0.555E+02 -.853E+00 -.456E+01 -.566E+02 -.270E+00 -.228E+01 0.716E+00 0.111E-02 0.700E-02 -.224E-02
0.232E+02 -.423E+01 0.189E+03 -.238E+02 0.101E+01 -.188E+03 0.446E+00 0.314E+01 -.809E+00 -.231E-02 0.119E-02 -.371E-03
-.723E+02 -.209E+03 0.661E+02 0.726E+02 0.210E+03 -.662E+02 -.243E+00 -.917E+00 0.269E+00 0.104E-02 0.932E-03 0.973E-02
0.107E+03 0.194E+03 -.960E+02 -.110E+03 -.198E+03 0.101E+03 0.332E+01 0.384E+01 -.439E+01 0.212E-02 -.869E-04 0.578E-02
-.241E+03 0.473E+02 0.495E+02 0.246E+03 -.486E+02 -.526E+02 -.585E+01 0.983E+00 0.334E+01 -.378E-02 0.602E-02 -.263E-02
0.223E+03 -.116E+03 0.235E+01 -.228E+03 0.119E+03 -.449E+01 0.566E+01 -.284E+01 0.239E+01 0.983E-02 0.649E-02 -.575E-02
0.218E+02 0.411E+01 0.848E+02 -.236E+02 -.500E+01 -.898E+02 0.191E+01 0.104E+01 0.510E+01 -.219E-03 0.353E-03 -.338E-04
-.165E+02 -.712E+02 0.427E+02 0.173E+02 0.760E+02 -.462E+02 -.844E+00 -.474E+01 0.318E+01 -.131E-03 0.124E-03 0.323E-03
-.331E+02 -.532E+02 -.439E+02 0.348E+02 0.539E+02 0.492E+02 -.166E+01 -.306E+00 -.542E+01 -.469E-03 0.542E-03 -.789E-03
-.228E+02 0.791E+02 -.245E+02 0.258E+02 -.832E+02 0.256E+02 -.310E+01 0.435E+01 -.115E+01 -.133E-03 0.438E-03 0.971E-03
0.314E+02 0.995E+01 -.733E+02 -.324E+02 -.745E+01 0.776E+02 0.107E+01 -.257E+01 -.472E+01 0.104E-02 -.531E-03 0.367E-03
0.712E+02 0.484E+02 0.177E+02 -.761E+02 -.503E+02 -.199E+02 0.480E+01 0.178E+01 0.235E+01 0.335E-03 -.320E-03 0.647E-03
-.527E+02 0.696E+02 -.310E+01 0.543E+02 -.748E+02 0.379E+01 -.131E+01 0.538E+01 -.641E+00 -.122E-03 0.456E-03 0.227E-03
-.376E+02 0.867E+00 0.723E+02 0.369E+02 0.108E+00 -.776E+02 0.832E+00 -.910E+00 0.543E+01 -.765E-03 0.171E-02 -.607E-03
-.810E+02 -.343E+02 -.186E+02 0.853E+02 0.377E+02 0.204E+02 -.407E+01 -.355E+01 -.190E+01 -.477E-03 0.146E-02 -.251E-04
0.842E+02 0.257E+02 -.605E+01 -.889E+02 -.297E+02 0.640E+01 0.425E+01 0.391E+01 -.345E+00 0.397E-03 0.288E-03 -.809E-03
0.439E+02 -.683E+02 -.384E+02 -.453E+02 0.729E+02 0.414E+02 0.128E+01 -.460E+01 -.305E+01 0.159E-02 0.108E-02 -.606E-03
0.373E+02 -.392E+02 0.606E+02 -.367E+02 0.408E+02 -.659E+02 -.771E+00 -.156E+01 0.535E+01 0.186E-02 0.820E-03 -.101E-02
0.192E+02 0.201E+03 0.193E+03 -.119E+02 -.210E+03 -.226E+03 -.748E+01 0.932E+01 0.329E+02 0.141E-01 0.262E-02 0.104E-01
-.162E+03 -.689E+01 -.233E+03 0.161E+03 0.151E+02 0.269E+03 0.972E+00 -.840E+01 -.355E+02 0.607E-02 0.163E-01 -.401E-02
0.685E+02 -.842E+02 -.264E+03 -.569E+02 0.860E+02 0.299E+03 -.119E+02 -.173E+01 -.352E+02 0.769E-02 0.101E-01 -.917E-02
-----------------------------------------------------------------------------------------------
0.130E+02 0.578E+00 0.322E+02 0.711E-14 0.284E-13 0.000E+00 -.130E+02 -.648E+00 -.322E+02 0.387E-01 0.569E-01 0.428E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24707 10.22916 10.27194 0.234076 0.129526 -0.322016
6.42296 11.33393 8.76904 -0.176183 -0.067054 -0.049906
6.96480 12.50682 9.14455 0.010822 -0.276253 0.178377
5.07218 7.88916 10.89306 0.173805 -0.326638 0.114553
8.88172 9.99384 10.24583 -0.446406 -0.311420 0.245710
4.04738 11.55201 10.79027 0.327351 0.058335 0.251281
6.04625 11.13730 7.75513 0.144916 0.151822 0.117236
7.12158 13.39545 8.53745 -0.035013 0.047013 -0.335092
7.28672 12.57741 10.19373 0.059558 0.330222 -0.164708
5.70352 7.00453 11.12695 -0.187379 0.238276 -0.067658
4.85885 8.42576 11.84511 0.045576 -0.079194 -0.370786
4.13112 7.54308 10.43935 -0.048082 -0.046992 0.137113
9.15178 8.93109 10.37353 0.234583 0.152245 0.047011
8.70367 10.17344 9.16970 0.111487 0.067179 0.107643
9.66680 10.66746 10.60627 0.211324 -0.092141 -0.024752
3.24647 10.81683 10.85232 -0.446995 -0.148943 0.009479
3.79539 12.44369 11.38124 -0.079887 -0.010535 -0.005921
4.20088 11.84548 9.73941 -0.176030 0.095109 0.015361
5.74308 8.70177 9.92064 -0.131911 0.156595 0.027800
7.70053 10.26270 11.03084 0.478019 -0.169250 -0.024319
5.24908 10.98441 11.33463 -0.303633 0.102101 0.113594
-----------------------------------------------------------------------------------
total drift: 0.019475 -0.012403 0.019544
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.1351287750 eV
energy without entropy= -116.1467298782 energy(sigma->0) = -116.13899581
d Force = 0.2265320E-01[ 0.302E-03, 0.450E-01] d Energy = 0.2263704E-01 0.162E-04
d Force =-0.8171279E+01[-0.794E+01,-0.840E+01] d Ewald =-0.8171211E+01-0.676E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1696197E-01 (-0.1800120E+00)
number of electron 53.9999966 magnetization 0.0000003
augmentation part 2.4691109 magnetization 0.0000002
free energy = -0.116152083707E+03 energy without entropy= -0.116163685560E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2665285E-02 (-0.3812844E-02)
number of electron 53.9999966 magnetization 0.0000003
augmentation part 2.4710635 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0142
1.0142
free energy = -0.116154748993E+03 energy without entropy= -0.116166350960E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.7247349E-04 (-0.1120831E-03)
number of electron 53.9999966 magnetization 0.0000002
augmentation part 2.4705766 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6074
0.9699 2.2450
free energy = -0.116154676519E+03 energy without entropy= -0.116166278315E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1403883E-03 (-0.6793771E-04)
number of electron 53.9999966 magnetization 0.0000002
augmentation part 2.4696353 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4142
2.2979 0.9723 0.9723
free energy = -0.116154816907E+03 energy without entropy= -0.116166418647E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.7599102E-05 (-0.1352180E-04)
number of electron 53.9999966 magnetization 0.0000002
augmentation part 2.4699712 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3733
2.4301 1.1326 1.1326 0.7980
free energy = -0.116154824506E+03 energy without entropy= -0.116166426351E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7850294E-05 (-0.2032006E-05)
number of electron 53.9999966 magnetization 0.0000002
augmentation part 2.4699712 magnetization 0.0000002
free energy = -0.116154832357E+03 energy without entropy= -0.116166434227E+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 -93.7537 2 -58.5003 3 -58.8545 4 -59.6043 5 -59.4483
6 -59.5069 7 -42.0201 8 -42.1522 9 -41.8955 10 -41.7748
11 -41.8287 12 -41.8545 13 -41.7150 14 -41.7990 15 -41.8179
16 -41.9092 17 -41.8489 18 -41.8849 19 -80.3851 20 -80.1335
21 -80.2262
E-fermi : -5.9897 XC(G=0): -0.2599 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4844 1.00000
2 -24.8121 1.00000
3 -24.7408 1.00000
4 -18.9005 1.00000
5 -17.0140 1.00000
6 -16.6858 1.00000
7 -16.3811 1.00000
8 -14.1146 1.00000
9 -12.8899 1.00000
10 -11.8658 1.00000
11 -11.6088 1.00000
12 -11.4533 1.00000
13 -10.9401 1.00000
14 -10.8073 1.00000
15 -10.7083 1.00000
16 -10.4799 1.00000
17 -10.3783 1.00000
18 -10.1603 1.00000
19 -9.6245 1.00000
20 -8.2897 1.00000
21 -7.6632 1.00000
22 -7.4952 1.00000
23 -6.9696 1.00000
24 -6.8703 1.00000
25 -6.7299 1.00000
26 -6.6905 1.00000
27 -6.1580 0.99999
28 -1.6638 -0.00000
29 -0.4719 0.00000
30 -0.1722 0.00000
31 -0.1101 0.00000
32 0.0545 0.00000
33 0.0716 0.00000
34 0.1432 0.00000
35 0.2443 0.00000
36 0.2694 0.00000
37 0.3096 0.00000
38 0.3273 0.00000
39 0.4339 0.00000
40 0.4481 0.00000
41 0.4584 0.00000
42 0.4730 0.00000
43 0.4959 0.00000
44 0.5147 0.00000
45 0.5349 0.00000
46 0.5790 0.00000
47 0.6448 0.00000
48 0.6805 0.00000
49 0.6836 0.00000
50 0.7088 0.00000
51 0.7268 0.00000
52 0.7912 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4844 1.00000
2 -24.8121 1.00000
3 -24.7408 1.00000
4 -18.9005 1.00000
5 -17.0140 1.00000
6 -16.6858 1.00000
7 -16.3811 1.00000
8 -14.1146 1.00000
9 -12.8899 1.00000
10 -11.8658 1.00000
11 -11.6088 1.00000
12 -11.4533 1.00000
13 -10.9401 1.00000
14 -10.8073 1.00000
15 -10.7083 1.00000
16 -10.4799 1.00000
17 -10.3783 1.00000
18 -10.1603 1.00000
19 -9.6245 1.00000
20 -8.2897 1.00000
21 -7.6632 1.00000
22 -7.4952 1.00000
23 -6.9696 1.00000
24 -6.8703 1.00000
25 -6.7299 1.00000
26 -6.6905 1.00000
27 -6.1580 0.99999
28 -1.6638 -0.00000
29 -0.4719 0.00000
30 -0.1721 0.00000
31 -0.1101 0.00000
32 0.0545 0.00000
33 0.0716 0.00000
34 0.1432 0.00000
35 0.2443 0.00000
36 0.2694 0.00000
37 0.3096 0.00000
38 0.3273 0.00000
39 0.4339 0.00000
40 0.4481 0.00000
41 0.4584 0.00000
42 0.4730 0.00000
43 0.4959 0.00000
44 0.5146 0.00000
45 0.5349 0.00000
46 0.5790 0.00000
47 0.6448 0.00000
48 0.6805 0.00000
49 0.6836 0.00000
50 0.7087 0.00000
51 0.7268 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
19.640 27.409 -0.008 0.006 -0.002 -0.014 0.011 -0.003
27.409 38.255 -0.011 0.008 -0.002 -0.020 0.016 -0.005
-0.008 -0.011 4.356 0.002 -0.000 8.126 0.004 -0.001
0.006 0.008 0.002 4.356 0.000 0.004 8.126 0.000
-0.002 -0.002 -0.000 0.000 4.357 -0.001 0.000 8.128
-0.014 -0.020 8.126 0.004 -0.001 15.170 0.007 -0.001
0.011 0.016 0.004 8.126 0.000 0.007 15.168 0.001
-0.003 -0.005 -0.001 0.000 8.128 -0.001 0.001 15.173
pseudopotential strength for first ion, spin component: 2
19.640 27.409 -0.008 0.006 -0.002 -0.014 0.011 -0.003
27.409 38.255 -0.011 0.008 -0.002 -0.020 0.016 -0.005
-0.008 -0.011 4.356 0.002 -0.000 8.126 0.004 -0.001
0.006 0.008 0.002 4.356 0.000 0.004 8.126 0.000
-0.002 -0.002 -0.000 0.000 4.357 -0.001 0.000 8.128
-0.014 -0.020 8.126 0.004 -0.001 15.170 0.007 -0.001
0.011 0.016 0.004 8.126 0.000 0.007 15.168 0.001
-0.003 -0.005 -0.001 0.000 8.128 -0.001 0.001 15.173
total augmentation occupancy for first ion, spin component: 1
11.730 -6.071 -0.472 1.360 0.033 0.199 -0.568 -0.014
-6.071 3.342 0.379 -0.965 -0.012 -0.144 0.374 0.005
-0.472 0.379 5.620 0.606 0.131 -1.795 -0.302 -0.048
1.360 -0.965 0.606 4.974 0.111 -0.301 -1.523 -0.055
0.033 -0.012 0.131 0.111 5.738 -0.048 -0.056 -1.856
0.199 -0.144 -1.795 -0.301 -0.048 0.599 0.130 0.017
-0.568 0.374 -0.302 -1.523 -0.056 0.130 0.489 0.023
-0.014 0.005 -0.048 -0.055 -1.856 0.017 0.023 0.629
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
------------------------ 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 1273.00815 2252.07080 1232.51437 59.87445 -284.40581 -266.32532
Hartree 1836.44951 2847.06899 1991.62506 26.89910 -244.84550 -224.55061
E(xc) -215.84883 -215.60029 -215.66269 0.23014 -0.09872 0.02993
Local -3669.50230 -5670.64070 -3793.92351 -84.50313 529.86981 488.31121
n-local -87.34334 -93.10375 -94.60784 -1.16573 -1.54558 -2.38983
augment 13.63711 15.44307 15.19101 0.31706 0.30907 0.62577
Kinetic 848.31273 860.98737 860.41520 -2.00997 0.26819 4.18879
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.3428180 -2.8303560 -3.5042567 -0.3580852 -0.4485386 -0.1100686
in kB -0.0457713 -0.3778943 -0.4678701 -0.0478097 -0.0598865 -0.0146958
external PRESSURE = -0.2971786 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
-----------------------------------------------------------------------------------------------
0.933E+00 0.582E+01 0.550E+02 -.437E+00 -.347E+01 -.561E+02 -.285E+00 -.220E+01 0.923E+00 0.194E-02 -.231E-02 -.423E-02
0.230E+02 -.432E+01 0.188E+03 -.236E+02 0.108E+01 -.187E+03 0.421E+00 0.306E+01 -.832E+00 0.156E-02 -.477E-04 -.411E-02
-.724E+02 -.209E+03 0.665E+02 0.727E+02 0.210E+03 -.666E+02 -.203E+00 -.815E+00 0.281E+00 -.381E-03 -.127E-02 -.648E-02
0.106E+03 0.194E+03 -.958E+02 -.109E+03 -.198E+03 0.100E+03 0.325E+01 0.390E+01 -.445E+01 0.330E-02 -.290E-02 -.534E-03
-.241E+03 0.478E+02 0.495E+02 0.247E+03 -.490E+02 -.526E+02 -.582E+01 0.103E+01 0.332E+01 -.352E-02 -.292E-02 0.787E-03
0.223E+03 -.116E+03 0.237E+01 -.229E+03 0.119E+03 -.451E+01 0.562E+01 -.286E+01 0.235E+01 0.245E-02 0.931E-04 0.376E-03
0.218E+02 0.453E+01 0.848E+02 -.236E+02 -.546E+01 -.898E+02 0.191E+01 0.109E+01 0.510E+01 0.758E-03 0.325E-03 0.509E-04
-.164E+02 -.706E+02 0.429E+02 0.171E+02 0.752E+02 -.463E+02 -.824E+00 -.465E+01 0.316E+01 0.104E-03 0.108E-03 -.862E-03
-.331E+02 -.533E+02 -.437E+02 0.348E+02 0.540E+02 0.488E+02 -.166E+01 -.357E+00 -.538E+01 0.325E-03 0.105E-03 0.132E-04
-.232E+02 0.792E+02 -.243E+02 0.263E+02 -.835E+02 0.254E+02 -.316E+01 0.439E+01 -.114E+01 -.163E-04 0.222E-03 -.260E-03
0.313E+02 0.100E+02 -.733E+02 -.324E+02 -.748E+01 0.777E+02 0.107E+01 -.259E+01 -.473E+01 0.748E-03 -.723E-03 -.426E-03
0.711E+02 0.486E+02 0.176E+02 -.760E+02 -.504E+02 -.198E+02 0.480E+01 0.179E+01 0.235E+01 0.952E-03 -.439E-03 -.646E-04
-.529E+02 0.697E+02 -.292E+01 0.545E+02 -.750E+02 0.361E+01 -.135E+01 0.540E+01 -.616E+00 -.121E-02 0.445E-03 0.544E-04
-.377E+02 0.857E+00 0.723E+02 0.370E+02 0.134E+00 -.777E+02 0.817E+00 -.914E+00 0.544E+01 -.102E-02 -.221E-03 0.205E-03
-.810E+02 -.344E+02 -.186E+02 0.852E+02 0.378E+02 0.205E+02 -.404E+01 -.355E+01 -.190E+01 -.110E-02 -.351E-03 0.458E-04
0.841E+02 0.256E+02 -.599E+01 -.887E+02 -.295E+02 0.633E+01 0.421E+01 0.387E+01 -.329E+00 0.702E-03 -.408E-03 0.775E-06
0.439E+02 -.684E+02 -.384E+02 -.453E+02 0.730E+02 0.414E+02 0.128E+01 -.461E+01 -.305E+01 0.818E-03 -.652E-04 -.892E-04
0.374E+02 -.392E+02 0.605E+02 -.368E+02 0.408E+02 -.658E+02 -.749E+00 -.155E+01 0.534E+01 0.111E-02 0.261E-04 -.727E-03
0.210E+02 0.200E+03 0.194E+03 -.141E+02 -.209E+03 -.227E+03 -.704E+01 0.924E+01 0.329E+02 -.691E-02 0.559E-02 -.936E-02
-.160E+03 -.676E+01 -.234E+03 0.159E+03 0.150E+02 0.269E+03 0.120E+01 -.837E+01 -.357E+02 0.669E-02 -.922E-02 -.273E-03
0.671E+02 -.837E+02 -.264E+03 -.551E+02 0.852E+02 0.300E+03 -.121E+02 -.153E+01 -.354E+02 -.343E-02 -.173E-03 0.456E-02
-----------------------------------------------------------------------------------------------
0.126E+02 0.242E+00 0.323E+02 -.142E-13 -.853E-13 -.114E-12 -.126E+02 -.237E+00 -.322E+02 0.386E-02 -.141E-01 -.213E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24728 10.23123 10.27114 0.211403 0.140896 -0.179151
6.42473 11.33687 8.77107 -0.226932 -0.183943 -0.099671
6.96473 12.51044 9.13680 0.115185 -0.000172 0.178410
5.07308 7.88909 10.89096 0.124442 -0.219343 0.014107
8.87831 9.98871 10.25184 -0.305178 -0.233115 0.211693
4.04849 11.55003 10.79582 0.196074 0.019226 0.205208
6.04877 11.13102 7.75931 0.135305 0.160186 0.094946
7.12099 13.40025 8.52055 -0.062633 -0.117912 -0.225392
7.29002 12.59119 10.18618 0.035047 0.315109 -0.217108
5.70774 7.01009 11.11904 -0.129766 0.156332 -0.035372
4.86074 8.42648 11.84163 0.041950 -0.078928 -0.345807
4.13197 7.54072 10.43814 -0.036371 -0.045592 0.151362
9.15260 8.92806 10.37500 0.237058 0.099776 0.072564
8.70286 10.16886 9.17642 0.105550 0.077336 0.064989
9.66273 10.66500 10.61294 0.206506 -0.126424 -0.048100
3.24467 10.81291 10.85607 -0.375758 -0.075513 0.011879
3.79686 12.44199 11.38600 -0.097804 -0.002738 -0.002709
4.19938 11.84370 9.74371 -0.169751 0.090757 0.035939
5.73677 8.70663 9.91431 -0.130519 0.157921 0.054515
7.70176 10.25799 11.03388 0.278280 -0.161526 0.002658
5.24733 10.98407 11.34020 -0.152087 0.027666 0.055041
-----------------------------------------------------------------------------------
total drift: 0.008425 -0.009131 0.020179
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.1548323567 eV
energy without entropy= -116.1664342271 energy(sigma->0) = -116.15869965
d Force = 0.1968590E-01[ 0.169E-01, 0.225E-01] d Energy = 0.1970358E-01-0.177E-04
d Force = 0.2187222E+01[ 0.221E+01, 0.217E+01] d Ewald = 0.2187235E+01-0.131E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.019704 1 .order -0.019686 -0.022495 -0.016877
(g-gl).g = 0.121E+00 g.g = 0.117E+00 gl.gl = 0.208E+00
g(Force) = 0.117E+00 g(Stress)= 0.000E+00 ortho =-0.848E-03
gamma = 0.58306
trial = 0.19284
opt step = 0.77134 (harmonic = 0.77214) maximal distance =0.05511429
next E = -116.180165 (d E = -0.04504)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.8296962E-03 (-0.1616986E+01)
number of electron 53.9999982 magnetization 0.0000002
augmentation part 2.4659968 magnetization 0.0000002
free energy = -0.116153994810E+03 energy without entropy= -0.116165602511E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2618846E-01 (-0.3586244E-01)
number of electron 53.9999982 magnetization 0.0000002
augmentation part 2.4739092 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9872
0.9872
free energy = -0.116180183273E+03 energy without entropy= -0.116191791290E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1468580E-02 (-0.1060600E-02)
number of electron 53.9999982 magnetization 0.0000002
augmentation part 2.4716309 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5925
0.9655 2.2194
free energy = -0.116178714693E+03 energy without entropy= -0.116190321624E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 4) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.8434236E-03 (-0.7155778E-03)
number of electron 53.9999982 magnetization 0.0000002
augmentation part 2.4679315 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4034
2.2856 0.9623 0.9623
free energy = -0.116179558117E+03 energy without entropy= -0.116191164882E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.5533239E-05 (-0.1402863E-03)
number of electron 53.9999982 magnetization 0.0000001
augmentation part 2.4692579 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3581
2.4286 1.1042 1.1042 0.7954
free energy = -0.116179552584E+03 energy without entropy= -0.116191159911E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2348977E-04 (-0.2494238E-04)
number of electron 53.9999982 magnetization 0.0000001
augmentation part 2.4703377 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3101
2.3236 1.0900 1.0900 1.0234 1.0234
free energy = -0.116179576074E+03 energy without entropy= -0.116191183542E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2174581E-04 (-0.2952434E-05)
number of electron 53.9999982 magnetization 0.0000001
augmentation part 2.4700292 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4029
2.5461 1.8445 1.1110 0.8394 1.0382 1.0382
free energy = -0.116179597819E+03 energy without entropy= -0.116191205341E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 8) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.4464294E-04 (-0.1269242E-05)
number of electron 53.9999982 magnetization 0.0000001
augmentation part 2.4699779 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3703
2.5596 1.9066 1.2767 0.9700 0.9700 1.0209 0.8886
free energy = -0.116179642462E+03 energy without entropy= -0.116191250050E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2658363E-04 (-0.3711391E-06)
number of electron 53.9999982 magnetization 0.0000001
augmentation part 2.4700029 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3647
2.5582 2.0056 1.0487 1.0487 1.3819 1.1638 0.8556 0.8556
free energy = -0.116179669046E+03 energy without entropy= -0.116191276652E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 10) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.3205854E-04 (-0.3596880E-06)
number of electron 53.9999982 magnetization 0.0000001
augmentation part 2.4700686 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4396
2.7590 2.3014 1.5709 1.5709 1.0189 1.0189 0.9649 0.9179 0.8336
free energy = -0.116179701104E+03 energy without entropy= -0.116191308736E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3506133E-04 (-0.2855640E-06)
number of electron 53.9999982 magnetization 0.0000000
augmentation part 2.4701019 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4494
3.0430 2.5129 1.5996 1.5996 1.0550 1.0550 0.9402 0.9402 0.8742 0.8742
free energy = -0.116179736166E+03 energy without entropy= -0.116191343842E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 12) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1872512E-04 (-0.1353368E-06)
number of electron 53.9999982 magnetization 0.0000000
augmentation part 2.4700894 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4708
3.6720 2.5423 1.7843 1.1317 1.1317 1.2807 1.0770 1.0770 0.8768 0.8768
0.7281
free energy = -0.116179754891E+03 energy without entropy= -0.116191362582E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 13) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1814547E-04 (-0.1588754E-06)
number of electron 53.9999982 magnetization 0.0000000
augmentation part 2.4700625 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5743
4.9026 2.5139 2.0021 1.0601 1.0601 1.3034 1.3034 1.1702 1.1702 0.8915
0.8915 0.6228
free energy = -0.116179773036E+03 energy without entropy= -0.116191380733E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 14) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1078977E-04 (-0.8786434E-07)
number of electron 53.9999982 magnetization 0.0000000
augmentation part 2.4700495 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6456
5.7636 2.5735 2.2414 1.5399 1.3131 1.3131 1.3168 1.0362 1.0362 0.9423
0.8542 0.8542 0.6076
free energy = -0.116179783826E+03 energy without entropy= -0.116191391525E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 15) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6877754E-05 (-0.3974237E-07)
number of electron 53.9999982 magnetization 0.0000000
augmentation part 2.4700495 magnetization -0.0000001
free energy = -0.116179790704E+03 energy without entropy= -0.116191398403E+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 -93.8082 2 -58.5341 3 -58.9196 4 -59.6114 5 -59.4260
6 -59.4942 7 -42.0567 8 -42.0431 9 -41.8837 10 -41.9022
11 -41.8784 12 -41.8679 13 -41.7313 14 -41.7997 15 -41.7390
16 -41.7870 17 -41.8263 18 -41.8427 19 -80.3895 20 -80.1680
21 -80.2195
E-fermi : -5.9917 XC(G=0): -0.2569 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4967 1.00000
2 -24.8332 1.00000
3 -24.8014 1.00000
4 -18.9599 1.00000
5 -16.9961 1.00000
6 -16.6982 1.00000
7 -16.3340 1.00000
8 -14.1265 1.00000
9 -12.9132 1.00000
10 -11.8458 1.00000
11 -11.6381 1.00000
12 -11.4657 1.00000
13 -10.9413 1.00000
14 -10.8198 1.00000
15 -10.7177 1.00000
16 -10.5141 1.00000
17 -10.3795 1.00000
18 -10.1669 1.00000
19 -9.6848 1.00000
20 -8.2743 1.00000
21 -7.6813 1.00000
22 -7.4763 1.00000
23 -7.0009 1.00000
24 -6.8934 1.00000
25 -6.7397 1.00000
26 -6.6657 1.00001
27 -6.1601 0.99999
28 -1.6736 -0.00000
29 -0.4833 0.00000
30 -0.1818 0.00000
31 -0.1200 0.00000
32 0.0478 0.00000
33 0.0714 0.00000
34 0.1275 0.00000
35 0.2443 0.00000
36 0.2779 0.00000
37 0.3054 0.00000
38 0.3233 0.00000
39 0.4381 0.00000
40 0.4529 0.00000
41 0.4641 0.00000
42 0.4734 0.00000
43 0.4967 0.00000
44 0.5148 0.00000
45 0.5483 0.00000
46 0.5999 0.00000
47 0.6413 0.00000
48 0.6706 0.00000
49 0.6891 0.00000
50 0.7203 0.00000
51 0.7253 0.00000
52 0.7907 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4967 1.00000
2 -24.8332 1.00000
3 -24.8014 1.00000
4 -18.9599 1.00000
5 -16.9961 1.00000
6 -16.6982 1.00000
7 -16.3340 1.00000
8 -14.1265 1.00000
9 -12.9132 1.00000
10 -11.8458 1.00000
11 -11.6381 1.00000
12 -11.4657 1.00000
13 -10.9413 1.00000
14 -10.8198 1.00000
15 -10.7177 1.00000
16 -10.5141 1.00000
17 -10.3795 1.00000
18 -10.1669 1.00000
19 -9.6848 1.00000
20 -8.2743 1.00000
21 -7.6813 1.00000
22 -7.4763 1.00000
23 -7.0009 1.00000
24 -6.8934 1.00000
25 -6.7397 1.00000
26 -6.6657 1.00001
27 -6.1601 0.99999
28 -1.6736 -0.00000
29 -0.4833 0.00000
30 -0.1818 0.00000
31 -0.1200 0.00000
32 0.0478 0.00000
33 0.0714 0.00000
34 0.1275 0.00000
35 0.2443 0.00000
36 0.2779 0.00000
37 0.3054 0.00000
38 0.3233 0.00000
39 0.4381 0.00000
40 0.4529 0.00000
41 0.4642 0.00000
42 0.4734 0.00000
43 0.4967 0.00000
44 0.5149 0.00000
45 0.5483 0.00000
46 0.5999 0.00000
47 0.6413 0.00000
48 0.6707 0.00000
49 0.6892 0.00000
50 0.7204 0.00000
51 0.7254 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
19.644 27.415 -0.007 0.005 -0.002 -0.014 0.010 -0.003
27.415 38.264 -0.010 0.007 -0.002 -0.019 0.014 -0.004
-0.007 -0.010 4.356 0.002 -0.000 8.126 0.004 -0.000
0.005 0.007 0.002 4.356 0.000 0.004 8.126 0.000
-0.002 -0.002 -0.000 0.000 4.357 -0.000 0.000 8.128
-0.014 -0.019 8.126 0.004 -0.000 15.170 0.007 -0.001
0.010 0.014 0.004 8.126 0.000 0.007 15.169 0.001
-0.003 -0.004 -0.000 0.000 8.128 -0.001 0.001 15.173
pseudopotential strength for first ion, spin component: 2
19.644 27.415 -0.007 0.005 -0.002 -0.014 0.010 -0.003
27.415 38.264 -0.010 0.007 -0.002 -0.019 0.014 -0.004
-0.007 -0.010 4.356 0.002 -0.000 8.126 0.004 -0.000
0.005 0.007 0.002 4.356 0.000 0.004 8.126 0.000
-0.002 -0.002 -0.000 0.000 4.357 -0.000 0.000 8.128
-0.014 -0.019 8.126 0.004 -0.000 15.170 0.007 -0.001
0.010 0.014 0.004 8.126 0.000 0.007 15.169 0.001
-0.003 -0.004 -0.000 0.000 8.128 -0.001 0.001 15.173
total augmentation occupancy for first ion, spin component: 1
11.479 -5.918 -0.534 1.220 0.025 0.225 -0.514 -0.010
-5.918 3.252 0.419 -0.883 -0.006 -0.160 0.342 0.002
-0.534 0.419 5.514 0.543 0.175 -1.751 -0.279 -0.064
1.220 -0.883 0.543 4.927 0.138 -0.278 -1.506 -0.067
0.025 -0.006 0.175 0.138 5.591 -0.064 -0.067 -1.801
0.225 -0.160 -1.751 -0.278 -0.064 0.582 0.122 0.023
-0.514 0.342 -0.279 -1.506 -0.067 0.122 0.482 0.028
-0.010 0.002 -0.064 -0.067 -1.801 0.023 0.028 0.609
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
------------------------ 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 1263.86989 2246.61480 1240.30620 56.60594 -280.44077 -262.13150
Hartree 1828.79351 2841.52628 1997.45101 25.64297 -241.93598 -221.70583
E(xc) -215.81329 -215.57662 -215.63330 0.22177 -0.07769 0.03358
Local -3652.75436 -5659.41890 -3807.59381 -80.63229 523.40210 481.56881
n-local -87.75174 -93.04442 -94.55188 -0.97430 -1.79066 -2.32463
augment 13.64380 15.42293 15.14696 0.32851 0.32440 0.59991
Kinetic 848.89099 860.55197 860.12179 -2.06577 0.22167 3.82772
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.1770341 -2.9798156 -3.8088799 -0.8731481 -0.2969247 -0.1319360
in kB -0.0236367 -0.3978494 -0.5085418 -0.1165782 -0.0396438 -0.0176154
external PRESSURE = -0.3100093 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
-----------------------------------------------------------------------------------------------
-.341E+00 0.249E+01 0.535E+02 0.809E+00 -.308E+00 -.547E+02 -.312E+00 -.202E+01 0.154E+01 -.138E-03 -.716E-04 0.265E-03
0.224E+02 -.466E+01 0.184E+03 -.232E+02 0.134E+01 -.184E+03 0.351E+00 0.280E+01 -.897E+00 -.160E-04 0.119E-03 0.251E-04
-.725E+02 -.210E+03 0.677E+02 0.730E+02 0.211E+03 -.679E+02 -.800E-01 -.513E+00 0.317E+00 0.339E-05 0.140E-03 -.128E-04
0.104E+03 0.194E+03 -.952E+02 -.107E+03 -.198E+03 0.995E+02 0.303E+01 0.407E+01 -.461E+01 0.108E-03 0.131E-03 -.230E-03
-.243E+03 0.493E+02 0.498E+02 0.249E+03 -.505E+02 -.529E+02 -.572E+01 0.116E+01 0.324E+01 -.103E-03 -.298E-04 0.198E-03
0.224E+03 -.116E+03 0.247E+01 -.230E+03 0.119E+03 -.463E+01 0.548E+01 -.291E+01 0.222E+01 0.275E-03 -.148E-03 0.252E-03
0.216E+02 0.578E+01 0.847E+02 -.234E+02 -.683E+01 -.898E+02 0.190E+01 0.124E+01 0.509E+01 -.215E-04 -.866E-05 -.514E-04
-.158E+02 -.689E+02 0.433E+02 0.165E+02 0.727E+02 -.463E+02 -.766E+00 -.438E+01 0.309E+01 0.417E-05 0.261E-04 -.110E-04
-.332E+02 -.536E+02 -.430E+02 0.348E+02 0.544E+02 0.478E+02 -.168E+01 -.506E+00 -.526E+01 -.580E-05 0.110E-04 0.148E-04
-.244E+02 0.796E+02 -.236E+02 0.278E+02 -.842E+02 0.248E+02 -.334E+01 0.448E+01 -.109E+01 0.342E-04 -.543E-04 -.378E-05
0.311E+02 0.101E+02 -.733E+02 -.322E+02 -.757E+01 0.778E+02 0.107E+01 -.265E+01 -.475E+01 0.536E-05 0.468E-04 0.375E-04
0.709E+02 0.490E+02 0.174E+02 -.756E+02 -.509E+02 -.195E+02 0.478E+01 0.181E+01 0.233E+01 -.205E-04 -.185E-04 -.491E-04
-.534E+02 0.698E+02 -.235E+01 0.551E+02 -.753E+02 0.304E+01 -.145E+01 0.544E+01 -.538E+00 -.117E-04 -.279E-04 0.201E-04
-.381E+02 0.820E+00 0.724E+02 0.374E+02 0.215E+00 -.779E+02 0.772E+00 -.927E+00 0.548E+01 0.748E-05 -.777E-05 -.118E-04
-.808E+02 -.346E+02 -.188E+02 0.850E+02 0.380E+02 0.206E+02 -.395E+01 -.354E+01 -.188E+01 -.125E-04 0.631E-05 0.210E-04
0.837E+02 0.253E+02 -.582E+01 -.880E+02 -.290E+02 0.612E+01 0.410E+01 0.376E+01 -.283E+00 0.663E-04 -.143E-04 0.154E-04
0.439E+02 -.686E+02 -.384E+02 -.453E+02 0.732E+02 0.415E+02 0.127E+01 -.462E+01 -.304E+01 0.657E-04 -.500E-04 0.653E-06
0.376E+02 -.391E+02 0.602E+02 -.371E+02 0.407E+02 -.654E+02 -.686E+00 -.154E+01 0.530E+01 0.149E-04 -.132E-04 0.319E-04
0.262E+02 0.197E+03 0.198E+03 -.206E+02 -.206E+03 -.231E+03 -.574E+01 0.899E+01 0.332E+02 -.230E-03 -.374E-04 -.409E-03
-.155E+03 -.642E+01 -.235E+03 0.153E+03 0.146E+02 0.271E+03 0.189E+01 -.834E+01 -.362E+02 0.348E-04 -.683E-04 0.466E-03
0.627E+02 -.821E+02 -.265E+03 -.499E+02 0.829E+02 0.301E+03 -.125E+02 -.938E+00 -.357E+02 -.118E-03 0.824E-04 0.594E-03
-----------------------------------------------------------------------------------------------
0.116E+02 -.865E+00 0.324E+02 -.355E-13 -.426E-13 0.114E-12 -.116E+02 0.861E+00 -.324E+02 -.585E-04 0.135E-04 0.116E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24790 10.23741 10.26876 0.155793 0.163338 0.244637
6.43006 11.34567 8.77716 -0.377149 -0.529740 -0.249511
6.96453 12.52130 9.11354 0.429044 0.805013 0.194084
5.07580 7.88888 10.88464 -0.035527 0.104259 -0.282163
8.86808 9.97330 10.26985 0.145381 -0.005606 0.086331
4.05179 11.54411 10.81248 -0.203615 -0.080335 0.056998
6.05633 11.11220 7.77185 0.109384 0.185104 0.039425
7.11922 13.41465 8.46985 -0.142564 -0.583133 0.095386
7.29993 12.63253 10.16353 -0.043172 0.265280 -0.382311
5.72039 7.02677 11.09528 0.050366 -0.091706 0.056889
4.86643 8.42863 11.83120 0.029332 -0.075943 -0.268818
4.13450 7.53366 10.43450 -0.001256 -0.040675 0.191738
9.15506 8.91896 10.37942 0.241845 -0.051170 0.147916
8.70046 10.15511 9.19656 0.086738 0.107654 -0.063515
9.65054 10.65761 10.63294 0.192340 -0.230302 -0.117831
3.23928 10.80113 10.86732 -0.170667 0.137391 0.021710
3.80126 12.43692 11.40029 -0.153806 0.020195 0.006977
4.19488 11.83837 9.75659 -0.152733 0.077330 0.096339
5.71783 8.72122 9.89533 -0.118390 0.154730 0.142889
7.70547 10.24384 11.04301 -0.343113 -0.135999 0.100775
5.24207 10.98306 11.35689 0.301772 -0.195685 -0.117944
-----------------------------------------------------------------------------------
total drift: 0.015294 -0.004038 0.025027
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.1797907039 eV
energy without entropy= -116.1913984034 energy(sigma->0) = -116.18365994
d Force = 0.2500522E-01[-0.620E-03, 0.506E-01] d Energy = 0.2495835E-01 0.469E-04
d Force = 0.6801957E+01[ 0.698E+01, 0.662E+01] d Ewald = 0.6802371E+01-0.415E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1647726E-01 (-0.2690909E+00)
number of electron 53.9999984 magnetization 0.0000001
augmentation part 2.4687031 magnetization 0.0000000
free energy = -0.116196261087E+03 energy without entropy= -0.116207869826E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3699289E-02 (-0.5517357E-02)
number of electron 53.9999984 magnetization 0.0000001
augmentation part 2.4710468 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9804
0.9804
free energy = -0.116199960377E+03 energy without entropy= -0.116211569563E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.2172820E-03 (-0.1670970E-03)
number of electron 53.9999984 magnetization 0.0000001
augmentation part 2.4703258 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5944
0.9708 2.2181
free energy = -0.116199743095E+03 energy without entropy= -0.116211351930E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2465840E-03 (-0.1314090E-03)
number of electron 53.9999984 magnetization 0.0000001
augmentation part 2.4690623 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4276
2.2630 1.0099 1.0099
free energy = -0.116199989679E+03 energy without entropy= -0.116211598500E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.6673532E-05 (-0.2700762E-04)
number of electron 53.9999984 magnetization 0.0000000
augmentation part 2.4696123 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3951
2.4316 0.7768 1.1861 1.1861
free energy = -0.116199983005E+03 energy without entropy= -0.116211592154E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3962429E-05 (-0.6538726E-05)
number of electron 53.9999984 magnetization 0.0000000
augmentation part 2.4696123 magnetization 0.0000000
free energy = -0.116199986968E+03 energy without entropy= -0.116211596216E+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 -93.8092 2 -58.5500 3 -58.9440 4 -59.5951 5 -59.4278
6 -59.4943 7 -42.1077 8 -42.0781 9 -41.9368 10 -41.9113
11 -41.8822 12 -41.8692 13 -41.7400 14 -41.7945 15 -41.7330
16 -41.7644 17 -41.8226 18 -41.8290 19 -80.3723 20 -80.1932
21 -80.2210
E-fermi : -5.9964 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 -25.5008 1.00000
2 -24.8579 1.00000
3 -24.7866 1.00000
4 -18.9198 1.00000
5 -16.9940 1.00000
6 -16.6958 1.00000
7 -16.3321 1.00000
8 -14.1743 1.00000
9 -12.9222 1.00000
10 -11.8391 1.00000
11 -11.6392 1.00000
12 -11.4759 1.00000
13 -10.9336 1.00000
14 -10.8159 1.00000
15 -10.7193 1.00000
16 -10.5155 1.00000
17 -10.3737 1.00000
18 -10.1758 1.00000
19 -9.6862 1.00000
20 -8.2910 1.00000
21 -7.6942 1.00000
22 -7.4723 1.00000
23 -6.9912 1.00000
24 -6.8823 1.00000
25 -6.7489 1.00000
26 -6.6656 1.00001
27 -6.1647 0.99999
28 -1.7311 -0.00000
29 -0.4796 0.00000
30 -0.1793 0.00000
31 -0.1208 0.00000
32 0.0559 0.00000
33 0.0705 0.00000
34 0.1251 0.00000
35 0.2484 0.00000
36 0.2768 0.00000
37 0.2982 0.00000
38 0.3225 0.00000
39 0.4333 0.00000
40 0.4534 0.00000
41 0.4662 0.00000
42 0.4750 0.00000
43 0.4981 0.00000
44 0.5157 0.00000
45 0.5464 0.00000
46 0.5910 0.00000
47 0.6443 0.00000
48 0.6664 0.00000
49 0.6826 0.00000
50 0.7171 0.00000
51 0.7300 0.00000
52 0.7917 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5008 1.00000
2 -24.8579 1.00000
3 -24.7866 1.00000
4 -18.9198 1.00000
5 -16.9940 1.00000
6 -16.6958 1.00000
7 -16.3321 1.00000
8 -14.1743 1.00000
9 -12.9222 1.00000
10 -11.8391 1.00000
11 -11.6392 1.00000
12 -11.4759 1.00000
13 -10.9336 1.00000
14 -10.8159 1.00000
15 -10.7193 1.00000
16 -10.5155 1.00000
17 -10.3737 1.00000
18 -10.1758 1.00000
19 -9.6862 1.00000
20 -8.2910 1.00000
21 -7.6942 1.00000
22 -7.4723 1.00000
23 -6.9912 1.00000
24 -6.8823 1.00000
25 -6.7489 1.00000
26 -6.6656 1.00001
27 -6.1647 0.99999
28 -1.7311 -0.00000
29 -0.4796 0.00000
30 -0.1793 0.00000
31 -0.1208 0.00000
32 0.0559 0.00000
33 0.0705 0.00000
34 0.1251 0.00000
35 0.2484 0.00000
36 0.2768 0.00000
37 0.2982 0.00000
38 0.3225 0.00000
39 0.4333 0.00000
40 0.4534 0.00000
41 0.4662 0.00000
42 0.4750 0.00000
43 0.4981 0.00000
44 0.5158 0.00000
45 0.5464 0.00000
46 0.5910 0.00000
47 0.6443 0.00000
48 0.6664 0.00000
49 0.6826 0.00000
50 0.7171 0.00000
51 0.7300 0.00000
52 0.7917 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.644 27.415 -0.007 0.005 -0.001 -0.013 0.010 -0.002
27.415 38.264 -0.010 0.007 -0.002 -0.018 0.014 -0.003
-0.007 -0.010 4.356 0.002 -0.000 8.126 0.003 -0.001
0.005 0.007 0.002 4.356 0.000 0.003 8.126 0.001
-0.001 -0.002 -0.000 0.000 4.357 -0.001 0.001 8.128
-0.013 -0.018 8.126 0.003 -0.001 15.169 0.006 -0.001
0.010 0.014 0.003 8.126 0.001 0.006 15.169 0.001
-0.002 -0.003 -0.001 0.001 8.128 -0.001 0.001 15.173
pseudopotential strength for first ion, spin component: 2
19.644 27.415 -0.007 0.005 -0.001 -0.013 0.010 -0.002
27.415 38.264 -0.010 0.007 -0.002 -0.018 0.014 -0.003
-0.007 -0.010 4.356 0.002 -0.000 8.126 0.003 -0.001
0.005 0.007 0.002 4.356 0.000 0.003 8.126 0.001
-0.001 -0.002 -0.000 0.000 4.357 -0.001 0.001 8.128
-0.013 -0.018 8.126 0.003 -0.001 15.169 0.006 -0.001
0.010 0.014 0.003 8.126 0.001 0.006 15.169 0.001
-0.002 -0.003 -0.001 0.001 8.128 -0.001 0.001 15.173
total augmentation occupancy for first ion, spin component: 1
11.472 -5.912 -0.529 1.216 0.035 0.224 -0.513 -0.013
-5.912 3.248 0.416 -0.881 -0.011 -0.160 0.342 0.005
-0.529 0.416 5.474 0.527 0.173 -1.735 -0.273 -0.063
1.216 -0.881 0.527 4.955 0.153 -0.272 -1.516 -0.073
0.035 -0.011 0.173 0.153 5.600 -0.063 -0.073 -1.805
0.224 -0.160 -1.735 -0.272 -0.063 0.576 0.119 0.023
-0.513 0.342 -0.273 -1.516 -0.073 0.119 0.486 0.030
-0.013 0.005 -0.063 -0.073 -1.805 0.023 0.030 0.610
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1261.46232 2242.51646 1243.53563 55.57415 -279.95099 -260.25619
Hartree 1826.05492 2839.53692 1998.90271 25.76520 -240.77017 -220.30519
E(xc) -215.79766 -215.56593 -215.62144 0.21990 -0.07576 0.03253
Local -3647.44690 -5653.78752 -3811.97774 -80.11392 521.53269 478.34937
n-local -87.77009 -93.11755 -94.57046 -0.98327 -1.83755 -2.28933
augment 13.65035 15.44011 15.15308 0.33366 0.33536 0.58959
Kinetic 848.69843 860.52744 860.11042 -1.99519 0.34209 3.71250
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.2045074 -3.5059172 -3.5236627 -1.1994785 -0.4243197 -0.1667190
in kB -0.0273048 -0.4680918 -0.4704610 -0.1601481 -0.0566530 -0.0222595
external PRESSURE = -0.3219525 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
-----------------------------------------------------------------------------------------------
-.109E+01 0.114E+01 0.534E+02 0.150E+01 0.994E+00 -.547E+02 -.359E+00 -.204E+01 0.157E+01 0.363E-02 0.204E-02 -.641E-02
0.217E+02 -.633E+01 0.182E+03 -.222E+02 0.338E+01 -.181E+03 0.476E+00 0.295E+01 -.840E+00 0.164E-02 -.690E-03 -.283E-02
-.719E+02 -.208E+03 0.682E+02 0.722E+02 0.209E+03 -.684E+02 -.191E+00 -.696E+00 0.244E+00 0.231E-02 0.281E-02 -.418E-02
0.103E+03 0.195E+03 -.947E+02 -.106E+03 -.199E+03 0.990E+02 0.297E+01 0.410E+01 -.462E+01 0.232E-02 -.168E-02 0.110E-03
-.243E+03 0.496E+02 0.494E+02 0.249E+03 -.508E+02 -.526E+02 -.571E+01 0.119E+01 0.320E+01 0.538E-02 -.261E-02 -.201E-02
0.224E+03 -.116E+03 0.194E+01 -.230E+03 0.119E+03 -.410E+01 0.546E+01 -.291E+01 0.217E+01 -.279E-02 0.447E-02 -.240E-02
0.215E+02 0.606E+01 0.849E+02 -.233E+02 -.719E+01 -.902E+02 0.191E+01 0.129E+01 0.516E+01 0.123E-02 0.908E-03 0.848E-03
-.156E+02 -.684E+02 0.440E+02 0.162E+02 0.723E+02 -.471E+02 -.744E+00 -.436E+01 0.318E+01 0.314E-03 -.352E-03 0.739E-04
-.332E+02 -.535E+02 -.429E+02 0.348E+02 0.544E+02 0.479E+02 -.170E+01 -.548E+00 -.531E+01 0.463E-03 0.310E-03 -.660E-03
-.248E+02 0.796E+02 -.234E+02 0.283E+02 -.843E+02 0.245E+02 -.339E+01 0.448E+01 -.107E+01 0.293E-03 0.105E-03 -.257E-03
0.311E+02 0.103E+02 -.734E+02 -.321E+02 -.765E+01 0.779E+02 0.107E+01 -.266E+01 -.478E+01 0.505E-03 -.396E-03 -.401E-03
0.708E+02 0.493E+02 0.171E+02 -.756E+02 -.512E+02 -.193E+02 0.479E+01 0.183E+01 0.231E+01 0.497E-03 -.298E-03 0.756E-04
-.536E+02 0.698E+02 -.217E+01 0.553E+02 -.753E+02 0.286E+01 -.149E+01 0.544E+01 -.509E+00 0.245E-03 0.545E-03 -.212E-03
-.382E+02 0.746E+00 0.723E+02 0.375E+02 0.294E+00 -.778E+02 0.755E+00 -.934E+00 0.547E+01 0.124E-03 0.633E-04 -.858E-04
-.808E+02 -.347E+02 -.189E+02 0.849E+02 0.380E+02 0.206E+02 -.395E+01 -.354E+01 -.187E+01 0.982E-04 -.286E-03 -.237E-03
0.836E+02 0.252E+02 -.577E+01 -.878E+02 -.288E+02 0.607E+01 0.408E+01 0.373E+01 -.264E+00 0.601E-04 0.804E-03 -.173E-03
0.438E+02 -.686E+02 -.384E+02 -.452E+02 0.733E+02 0.415E+02 0.126E+01 -.463E+01 -.303E+01 0.131E-03 0.311E-03 -.539E-03
0.377E+02 -.392E+02 0.601E+02 -.371E+02 0.408E+02 -.652E+02 -.666E+00 -.154E+01 0.528E+01 0.664E-03 0.588E-03 -.309E-03
0.282E+02 0.196E+03 0.199E+03 -.230E+02 -.204E+03 -.232E+03 -.530E+01 0.866E+01 0.333E+02 -.369E-02 0.933E-02 -.333E-02
-.154E+03 -.594E+01 -.235E+03 0.152E+03 0.140E+02 0.271E+03 0.204E+01 -.817E+01 -.363E+02 0.398E-02 -.690E-02 -.321E-02
0.619E+02 -.823E+02 -.266E+03 -.491E+02 0.829E+02 0.301E+03 -.125E+02 -.778E+00 -.357E+02 0.227E-02 0.202E-02 -.416E-02
-----------------------------------------------------------------------------------------------
0.112E+02 -.873E+00 0.325E+02 0.711E-13 0.142E-13 0.000E+00 -.112E+02 0.849E+00 -.324E+02 0.197E-01 0.111E-01 -.303E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24942 10.24109 10.26989 0.062025 0.091096 0.264212
6.42894 11.34460 8.77739 -0.073714 0.005121 0.020243
6.96800 12.53203 9.10641 0.147499 0.235960 -0.009298
5.07652 7.88966 10.87993 -0.032751 0.163019 -0.320585
8.86544 9.96747 10.27734 0.228339 0.040168 0.009106
4.05136 11.54123 10.81921 -0.249111 -0.096661 0.013757
6.06008 11.10666 7.77689 0.047583 0.155906 -0.105088
7.11738 13.41525 8.45159 -0.121815 -0.526879 0.083229
7.30330 12.65025 10.15186 -0.016413 0.271145 -0.290750
5.72556 7.03228 11.08683 0.085850 -0.136126 0.068871
4.86881 8.42882 11.82505 0.016772 -0.061960 -0.213310
4.13545 7.53067 10.43472 -0.021273 -0.048500 0.170938
9.15798 8.91511 10.38230 0.225391 -0.085655 0.172619
8.70027 10.15083 9.20360 0.082747 0.105881 -0.062342
9.64754 10.65293 10.63948 0.195254 -0.230269 -0.112035
3.23584 10.79784 10.87173 -0.107450 0.177427 0.035802
3.80164 12.43518 11.40571 -0.158742 0.012295 0.016324
4.19193 11.83700 9.76223 -0.143525 0.063440 0.123503
5.70973 8.72799 9.88937 -0.092440 0.174666 0.139340
7.70403 10.23740 11.04727 -0.380503 -0.128861 0.135027
5.24259 10.98106 11.36218 0.306278 -0.181215 -0.139563
-----------------------------------------------------------------------------------
total drift: 0.007375 -0.012264 0.017815
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.1999869675 eV
energy without entropy= -116.2115962162 energy(sigma->0) = -116.20385672
d Force = 0.2024607E-01[ 0.153E-01, 0.252E-01] d Energy = 0.2019626E-01 0.498E-04
d Force = 0.3276399E+01[ 0.330E+01, 0.325E+01] d Ewald = 0.3276385E+01 0.133E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.020196 1 .order -0.020246 -0.025161 -0.015331
(g-gl).g = 0.149E+00 g.g = 0.148E+00 gl.gl = 0.117E+00
g(Force) = 0.148E+00 g(Stress)= 0.000E+00 ortho =-0.107E-02
gamma = 1.26952
trial = 0.17126
opt step = 0.46220 (harmonic = 0.43834) maximal distance =0.04784204
next E = -116.212765 (d E = -0.03297)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1246052E-02 (-0.7761069E+00)
number of electron 53.9999979 magnetization 0.0000000
augmentation part 2.4671682 magnetization 0.0000000
free energy = -0.116201229057E+03 energy without entropy= -0.116212840181E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1123243E-01 (-0.1621870E-01)
number of electron 53.9999979 magnetization 0.0000000
augmentation part 2.4718889 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9742
0.9742
free energy = -0.116212461484E+03 energy without entropy= -0.116224073678E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.9152739E-03 (-0.4459164E-03)
number of electron 53.9999979 magnetization 0.0000000
augmentation part 2.4702534 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5733
0.9809 2.1657
free energy = -0.116211546210E+03 energy without entropy= -0.116223157597E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5864090E-03 (-0.3904774E-03)
number of electron 53.9999979 magnetization 0.0000000
augmentation part 2.4679214 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4441
2.2593 1.0366 1.0366
free energy = -0.116212132619E+03 energy without entropy= -0.116223744024E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1054509E-04 (-0.7916796E-04)
number of electron 53.9999979 magnetization 0.0000000
augmentation part 2.4689886 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3904
2.4301 0.7844 1.1736 1.1736
free energy = -0.116212122074E+03 energy without entropy= -0.116223734237E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1897189E-04 (-0.1717950E-04)
number of electron 53.9999979 magnetization 0.0000000
augmentation part 2.4696242 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3222
2.3463 1.0926 1.0926 1.0397 1.0397
free energy = -0.116212141045E+03 energy without entropy= -0.116223753415E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 7) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7127428E-05 (-0.2742163E-05)
number of electron 53.9999979 magnetization 0.0000000
augmentation part 2.4696242 magnetization 0.0000000
free energy = -0.116212148173E+03 energy without entropy= -0.116223760428E+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 -93.8131 2 -58.5822 3 -58.9887 4 -59.5689 5 -59.4336
6 -59.4961 7 -42.1983 8 -42.1366 9 -42.0282 10 -41.9257
11 -41.8879 12 -41.8706 13 -41.7568 14 -41.7864 15 -41.7239
16 -41.7254 17 -41.8156 18 -41.8047 19 -80.3376 20 -80.2280
21 -80.2141
E-fermi : -5.9993 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 -25.5078 1.00000
2 -24.8929 1.00000
3 -24.7558 1.00000
4 -18.8543 1.00000
5 -16.9897 1.00000
6 -16.6911 1.00000
7 -16.3277 1.00000
8 -14.2570 1.00000
9 -12.9368 1.00000
10 -11.8263 1.00000
11 -11.6397 1.00000
12 -11.4914 1.00000
13 -10.9201 1.00000
14 -10.8082 1.00000
15 -10.7220 1.00000
16 -10.5173 1.00000
17 -10.3631 1.00000
18 -10.1872 1.00000
19 -9.6910 1.00000
20 -8.3222 1.00000
21 -7.7119 1.00000
22 -7.4627 1.00000
23 -6.9808 1.00000
24 -6.8616 1.00000
25 -6.7553 1.00000
26 -6.6612 1.00001
27 -6.1677 0.99998
28 -1.8307 -0.00000
29 -0.4781 0.00000
30 -0.1789 0.00000
31 -0.1213 0.00000
32 0.0557 0.00000
33 0.0643 0.00000
34 0.1228 0.00000
35 0.2531 0.00000
36 0.2682 0.00000
37 0.2899 0.00000
38 0.3215 0.00000
39 0.4285 0.00000
40 0.4456 0.00000
41 0.4608 0.00000
42 0.4701 0.00000
43 0.4919 0.00000
44 0.5102 0.00000
45 0.5372 0.00000
46 0.5815 0.00000
47 0.6373 0.00000
48 0.6576 0.00000
49 0.6751 0.00000
50 0.7103 0.00000
51 0.7248 0.00000
52 0.7840 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 -24.8929 1.00000
3 -24.7558 1.00000
4 -18.8543 1.00000
5 -16.9897 1.00000
6 -16.6911 1.00000
7 -16.3277 1.00000
8 -14.2570 1.00000
9 -12.9368 1.00000
10 -11.8263 1.00000
11 -11.6397 1.00000
12 -11.4914 1.00000
13 -10.9201 1.00000
14 -10.8082 1.00000
15 -10.7220 1.00000
16 -10.5173 1.00000
17 -10.3631 1.00000
18 -10.1872 1.00000
19 -9.6910 1.00000
20 -8.3222 1.00000
21 -7.7119 1.00000
22 -7.4627 1.00000
23 -6.9808 1.00000
24 -6.8616 1.00000
25 -6.7553 1.00000
26 -6.6612 1.00001
27 -6.1677 0.99998
28 -1.8307 -0.00000
29 -0.4781 0.00000
30 -0.1789 0.00000
31 -0.1213 0.00000
32 0.0557 0.00000
33 0.0643 0.00000
34 0.1228 0.00000
35 0.2531 0.00000
36 0.2681 0.00000
37 0.2899 0.00000
38 0.3215 0.00000
39 0.4285 0.00000
40 0.4456 0.00000
41 0.4608 0.00000
42 0.4701 0.00000
43 0.4919 0.00000
44 0.5102 0.00000
45 0.5372 0.00000
46 0.5815 0.00000
47 0.6373 0.00000
48 0.6576 0.00000
49 0.6751 0.00000
50 0.7103 0.00000
51 0.7248 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
19.645 27.415 -0.007 0.005 -0.001 -0.012 0.010 -0.001
27.415 38.265 -0.009 0.007 -0.001 -0.017 0.014 -0.002
-0.007 -0.009 4.356 0.002 -0.000 8.126 0.003 -0.001
0.005 0.007 0.002 4.356 0.000 0.003 8.126 0.001
-0.001 -0.001 -0.000 0.000 4.357 -0.001 0.001 8.128
-0.012 -0.017 8.126 0.003 -0.001 15.169 0.006 -0.001
0.010 0.014 0.003 8.126 0.001 0.006 15.169 0.001
-0.001 -0.002 -0.001 0.001 8.128 -0.001 0.001 15.174
pseudopotential strength for first ion, spin component: 2
19.645 27.415 -0.007 0.005 -0.001 -0.012 0.010 -0.001
27.415 38.265 -0.009 0.007 -0.001 -0.017 0.014 -0.002
-0.007 -0.009 4.356 0.002 -0.000 8.126 0.003 -0.001
0.005 0.007 0.002 4.356 0.000 0.003 8.126 0.001
-0.001 -0.001 -0.000 0.000 4.357 -0.001 0.001 8.128
-0.012 -0.017 8.126 0.003 -0.001 15.169 0.006 -0.001
0.010 0.014 0.003 8.126 0.001 0.006 15.169 0.001
-0.001 -0.002 -0.001 0.001 8.128 -0.001 0.001 15.174
total augmentation occupancy for first ion, spin component: 1
11.458 -5.901 -0.519 1.202 0.049 0.222 -0.510 -0.018
-5.901 3.239 0.410 -0.874 -0.020 -0.159 0.341 0.007
-0.519 0.410 5.405 0.498 0.167 -1.708 -0.262 -0.061
1.202 -0.874 0.498 4.999 0.175 -0.261 -1.533 -0.082
0.049 -0.020 0.167 0.175 5.611 -0.061 -0.082 -1.809
0.222 -0.159 -1.708 -0.261 -0.061 0.565 0.116 0.022
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total augmentation occupancy for first ion, spin component: 2
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0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
------------------------ 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 1257.37861 2235.34515 1249.10140 53.64950 -279.03313 -257.00341
Hartree 1821.33700 2835.96513 2001.33139 25.88011 -238.81210 -217.89216
E(xc) -215.77198 -215.54862 -215.60212 0.21655 -0.07245 0.03086
Local -3638.39800 -5643.85795 -3819.49232 -78.96669 518.34290 472.79399
n-local -87.77305 -93.19629 -94.56339 -0.99761 -1.91929 -2.22936
augment 13.65122 15.45765 15.15426 0.34266 0.35331 0.57278
Kinetic 848.31791 860.43836 860.03470 -1.86904 0.54647 3.51230
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.3141399 -4.4524294 -3.0919302 -1.7445221 -0.5942811 -0.2150128
in kB -0.0419423 -0.5944651 -0.4128184 -0.2329195 -0.0793453 -0.0287074
external PRESSURE = -0.3497419 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
-----------------------------------------------------------------------------------------------
-.236E+01 -.114E+01 0.533E+02 0.268E+01 0.318E+01 -.546E+02 -.430E+00 -.208E+01 0.161E+01 0.760E-02 0.323E-02 -.186E-02
0.203E+02 -.920E+01 0.179E+03 -.206E+02 0.686E+01 -.178E+03 0.685E+00 0.320E+01 -.744E+00 0.427E-02 0.712E-03 -.445E-02
-.708E+02 -.204E+03 0.688E+02 0.708E+02 0.205E+03 -.692E+02 -.371E+00 -.993E+00 0.119E+00 0.568E-02 0.715E-02 -.412E-02
0.102E+03 0.196E+03 -.938E+02 -.105E+03 -.200E+03 0.981E+02 0.288E+01 0.416E+01 -.464E+01 0.642E-02 0.163E-03 -.248E-02
-.243E+03 0.502E+02 0.488E+02 0.250E+03 -.513E+02 -.521E+02 -.569E+01 0.124E+01 0.313E+01 0.101E-02 0.372E-03 0.174E-02
0.224E+03 -.116E+03 0.104E+01 -.230E+03 0.118E+03 -.319E+01 0.544E+01 -.289E+01 0.209E+01 0.549E-02 0.336E-02 0.159E-02
0.212E+02 0.654E+01 0.852E+02 -.232E+02 -.781E+01 -.908E+02 0.193E+01 0.137E+01 0.529E+01 0.166E-02 0.125E-02 -.342E-05
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-.331E+02 -.534E+02 -.428E+02 0.349E+02 0.543E+02 0.480E+02 -.173E+01 -.621E+00 -.539E+01 0.111E-02 0.480E-03 -.129E-03
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0.310E+02 0.105E+02 -.735E+02 -.321E+02 -.781E+01 0.782E+02 0.107E+01 -.269E+01 -.481E+01 0.107E-02 -.346E-04 -.290E-03
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0.834E+02 0.250E+02 -.570E+01 -.875E+02 -.284E+02 0.599E+01 0.405E+01 0.368E+01 -.233E+00 0.330E-03 0.651E-03 0.210E-03
0.436E+02 -.687E+02 -.384E+02 -.450E+02 0.733E+02 0.414E+02 0.125E+01 -.464E+01 -.302E+01 0.984E-03 0.886E-03 -.446E-04
0.378E+02 -.392E+02 0.598E+02 -.372E+02 0.408E+02 -.649E+02 -.634E+00 -.155E+01 0.525E+01 0.156E-02 0.116E-02 -.677E-03
0.315E+02 0.193E+03 0.201E+03 -.270E+02 -.201E+03 -.235E+03 -.456E+01 0.810E+01 0.335E+02 0.304E-02 0.676E-02 -.353E-02
-.153E+03 -.510E+01 -.235E+03 0.150E+03 0.129E+02 0.272E+03 0.231E+01 -.789E+01 -.365E+02 0.799E-02 -.206E-02 -.471E-03
0.607E+02 -.826E+02 -.266E+03 -.478E+02 0.829E+02 0.302E+03 -.125E+02 -.506E+00 -.358E+02 0.927E-02 0.563E-02 0.105E-02
-----------------------------------------------------------------------------------------------
0.104E+02 -.902E+00 0.325E+02 -.497E-13 -.142E-13 0.114E-12 -.105E+02 0.863E+00 -.324E+02 0.602E-01 0.310E-01 -.138E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25200 10.24733 10.27180 -0.095100 -0.036255 0.297728
6.42705 11.34279 8.77778 0.419338 0.869247 0.460314
6.97390 12.55026 9.09429 -0.301117 -0.670302 -0.331009
5.07776 7.89099 10.87193 -0.027320 0.261777 -0.391494
8.86095 9.95755 10.29005 0.375784 0.122067 -0.123654
4.05061 11.53632 10.83065 -0.325971 -0.119821 -0.063020
6.06644 11.09724 7.78545 -0.057852 0.101018 -0.358133
7.11425 13.41626 8.42056 -0.089429 -0.442965 0.066810
7.30902 12.68037 10.13203 0.029017 0.283475 -0.134837
5.73435 7.04165 11.07246 0.145351 -0.209148 0.087199
4.87285 8.42913 11.81462 -0.004237 -0.038316 -0.118006
4.13705 7.52559 10.43509 -0.053365 -0.062588 0.136935
9.16295 8.90858 10.38719 0.196998 -0.142117 0.213549
8.69995 10.14356 9.21557 0.076143 0.101676 -0.059973
9.64245 10.64498 10.65060 0.200142 -0.231687 -0.101969
3.23001 10.79225 10.87922 -0.001486 0.244013 0.059505
3.80229 12.43222 11.41493 -0.167479 -0.002585 0.031590
4.18692 11.83468 9.77181 -0.128686 0.038968 0.169548
5.69598 8.73947 9.87926 -0.054741 0.209565 0.136531
7.70158 10.22646 11.05451 -0.452753 -0.117108 0.198711
5.24347 10.97767 11.37118 0.316765 -0.158914 -0.176325
-----------------------------------------------------------------------------------
total drift: -0.001418 -0.007835 0.005676
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.2121481729 eV
energy without entropy= -116.2237604277 energy(sigma->0) = -116.21601892
d Force = 0.1240744E-01[-0.123E-02, 0.260E-01] d Energy = 0.1216121E-01 0.246E-03
d Force = 0.5689339E+01[ 0.577E+01, 0.561E+01] d Ewald = 0.5689284E+01 0.552E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1834937E-01 (-0.3056715E+00)
number of electron 53.9999978 magnetization 0.0000000
augmentation part 2.4680404 magnetization 0.0000000
free energy = -0.116230490411E+03 energy without entropy= -0.116242100510E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4528477E-02 (-0.6294255E-02)
number of electron 53.9999978 magnetization 0.0000000
augmentation part 2.4710564 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9665
0.9665
free energy = -0.116235018887E+03 energy without entropy= -0.116246629808E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1524914E-03 (-0.1581559E-03)
number of electron 53.9999978 magnetization 0.0000000
augmentation part 2.4703517 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6214
0.9700 2.2727
free energy = -0.116234866396E+03 energy without entropy= -0.116246477258E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3165884E-03 (-0.1493998E-03)
number of electron 53.9999978 magnetization 0.0000000
augmentation part 2.4687533 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3649
2.3136 0.8906 0.8906
free energy = -0.116235182984E+03 energy without entropy= -0.116246793880E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.3561631E-05 (-0.2831602E-04)
number of electron 53.9999978 magnetization 0.0000000
augmentation part 2.4691224 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3588
2.4566 1.0990 1.0990 0.7806
free energy = -0.116235186546E+03 energy without entropy= -0.116246797675E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5103531E-05 (-0.9409742E-05)
number of electron 53.9999978 magnetization 0.0000000
augmentation part 2.4691224 magnetization 0.0000000
free energy = -0.116235191649E+03 energy without entropy= -0.116246802942E+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 -93.7992 2 -58.5806 3 -58.9825 4 -59.5528 5 -59.4456
6 -59.5019 7 -42.1749 8 -42.1498 9 -42.0388 10 -41.8932
11 -41.8787 12 -41.8707 13 -41.7642 14 -41.7976 15 -41.7536
16 -41.7426 17 -41.8137 18 -41.8083 19 -80.3268 20 -80.2434
21 -80.2152
E-fermi : -6.0085 XC(G=0): -0.2653 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5079 1.00000
2 -24.8868 1.00000
3 -24.7471 1.00000
4 -18.8563 1.00000
5 -16.9956 1.00000
6 -16.6889 1.00000
7 -16.3452 1.00000
8 -14.2593 1.00000
9 -12.9327 1.00000
10 -11.8222 1.00000
11 -11.6300 1.00000
12 -11.4954 1.00000
13 -10.9154 1.00000
14 -10.8072 1.00000
15 -10.7234 1.00000
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18 -10.1906 1.00000
19 -9.6981 1.00000
20 -8.3212 1.00000
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22 -7.4700 1.00000
23 -6.9793 1.00000
24 -6.8668 1.00000
25 -6.7620 1.00000
26 -6.6726 1.00001
27 -6.1769 0.99999
28 -1.8226 -0.00000
29 -0.4825 0.00000
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31 -0.1310 0.00000
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34 0.1165 0.00000
35 0.2495 0.00000
36 0.2728 0.00000
37 0.2892 0.00000
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41 0.4598 0.00000
42 0.4690 0.00000
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46 0.5854 0.00000
47 0.6369 0.00000
48 0.6579 0.00000
49 0.6744 0.00000
50 0.7117 0.00000
51 0.7300 0.00000
52 0.7851 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5079 1.00000
2 -24.8868 1.00000
3 -24.7471 1.00000
4 -18.8563 1.00000
5 -16.9956 1.00000
6 -16.6889 1.00000
7 -16.3452 1.00000
8 -14.2593 1.00000
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19 -9.6981 1.00000
20 -8.3212 1.00000
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22 -7.4700 1.00000
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25 -6.7620 1.00000
26 -6.6726 1.00001
27 -6.1769 0.99999
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30 -0.1827 0.00000
31 -0.1310 0.00000
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36 0.2728 0.00000
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47 0.6369 0.00000
48 0.6579 0.00000
49 0.6744 0.00000
50 0.7118 0.00000
51 0.7300 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
19.644 27.414 -0.006 0.005 -0.000 -0.012 0.010 -0.001
27.414 38.263 -0.009 0.007 -0.001 -0.017 0.014 -0.001
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0.005 0.007 0.002 4.356 0.000 0.003 8.126 0.001
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0.010 0.014 0.003 8.126 0.001 0.006 15.170 0.001
-0.001 -0.001 -0.001 0.001 8.129 -0.001 0.001 15.174
pseudopotential strength for first ion, spin component: 2
19.644 27.414 -0.006 0.005 -0.000 -0.012 0.010 -0.001
27.414 38.263 -0.009 0.007 -0.001 -0.017 0.014 -0.001
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0.005 0.007 0.002 4.356 0.000 0.003 8.126 0.001
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0.010 0.014 0.003 8.126 0.001 0.006 15.170 0.001
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total augmentation occupancy for first ion, spin component: 1
11.524 -5.941 -0.512 1.248 0.049 0.219 -0.528 -0.018
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-0.512 0.407 5.391 0.504 0.153 -1.702 -0.265 -0.056
1.248 -0.901 0.504 5.044 0.184 -0.264 -1.551 -0.086
0.049 -0.019 0.153 0.184 5.664 -0.056 -0.086 -1.829
0.219 -0.157 -1.702 -0.264 -0.056 0.562 0.117 0.020
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total augmentation occupancy for first ion, spin component: 2
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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 1256.37497 2233.26998 1250.60542 54.79322 -278.77711 -255.24698
Hartree 1819.81889 2834.50034 2002.82786 26.24607 -238.38939 -216.51784
E(xc) -215.78436 -215.55693 -215.61492 0.22176 -0.07363 0.03171
Local -3635.77175 -5640.30028 -3822.59943 -80.24399 517.59197 469.74976
n-local -87.67840 -93.25571 -94.55942 -1.05605 -1.92504 -2.20500
augment 13.64372 15.46112 15.16460 0.33932 0.36231 0.56452
Kinetic 848.10726 860.57625 860.29602 -1.89139 0.72033 3.40657
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.3455146 -4.3610831 -2.9357206 -1.5910578 -0.4905529 -0.2172622
in kB -0.0461313 -0.5822690 -0.3919621 -0.2124297 -0.0654961 -0.0290077
external PRESSURE = -0.3401208 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
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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
-----------------------------------------------------------------------------------------------
-.327E+01 -.230E+01 0.539E+02 0.357E+01 0.436E+01 -.551E+02 -.457E+00 -.214E+01 0.139E+01 0.433E-02 0.185E-02 -.187E-02
0.203E+02 -.944E+01 0.178E+03 -.206E+02 0.706E+01 -.177E+03 0.689E+00 0.314E+01 -.844E+00 0.626E-02 0.697E-02 -.667E-03
-.708E+02 -.204E+03 0.691E+02 0.709E+02 0.204E+03 -.695E+02 -.373E+00 -.970E+00 0.160E+00 0.403E-02 0.502E-02 -.743E-02
0.102E+03 0.197E+03 -.931E+02 -.105E+03 -.201E+03 0.974E+02 0.287E+01 0.415E+01 -.461E+01 0.101E-02 0.111E-02 -.112E-02
-.243E+03 0.501E+02 0.480E+02 0.249E+03 -.512E+02 -.512E+02 -.572E+01 0.120E+01 0.310E+01 0.117E-01 -.392E-02 -.494E-03
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0.309E+02 0.107E+02 -.736E+02 -.320E+02 -.806E+01 0.784E+02 0.106E+01 -.269E+01 -.483E+01 0.344E-03 0.340E-03 -.750E-03
0.708E+02 0.501E+02 0.164E+02 -.757E+02 -.521E+02 -.186E+02 0.484E+01 0.192E+01 0.224E+01 0.354E-03 0.145E-03 -.472E-04
-.540E+02 0.695E+02 -.180E+01 0.557E+02 -.750E+02 0.247E+01 -.158E+01 0.543E+01 -.443E+00 0.139E-02 0.594E-03 -.108E-03
-.384E+02 0.550E+00 0.720E+02 0.377E+02 0.500E+00 -.775E+02 0.722E+00 -.953E+00 0.546E+01 0.152E-02 -.249E-03 -.107E-03
-.807E+02 -.348E+02 -.190E+02 0.849E+02 0.382E+02 0.208E+02 -.397E+01 -.356E+01 -.186E+01 0.106E-02 -.874E-03 -.250E-03
0.834E+02 0.249E+02 -.573E+01 -.875E+02 -.284E+02 0.603E+01 0.407E+01 0.368E+01 -.222E+00 -.557E-03 0.114E-02 0.300E-03
0.435E+02 -.686E+02 -.383E+02 -.449E+02 0.732E+02 0.414E+02 0.124E+01 -.464E+01 -.300E+01 -.704E-03 0.552E-03 -.262E-04
0.378E+02 -.394E+02 0.597E+02 -.373E+02 0.409E+02 -.648E+02 -.626E+00 -.156E+01 0.525E+01 -.219E-03 0.968E-03 -.125E-03
0.333E+02 0.192E+03 0.203E+03 -.291E+02 -.199E+03 -.237E+03 -.421E+01 0.766E+01 0.337E+02 -.725E-02 0.170E-01 -.830E-03
-.153E+03 -.396E+01 -.235E+03 0.151E+03 0.114E+02 0.272E+03 0.231E+01 -.759E+01 -.365E+02 -.352E-02 -.129E-01 0.359E-02
0.609E+02 -.834E+02 -.266E+03 -.483E+02 0.839E+02 0.302E+03 -.125E+02 -.514E+00 -.358E+02 0.106E-01 -.398E-02 -.550E-03
-----------------------------------------------------------------------------------------------
0.101E+02 -.576E+00 0.326E+02 0.142E-13 0.426E-13 -.171E-12 -.101E+02 0.551E+00 -.326E+02 0.273E-01 0.186E-01 -.116E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25288 10.25078 10.27495 -0.153671 -0.080825 0.205133
6.42877 11.34760 8.78113 0.377596 0.766328 0.366165
6.97535 12.55653 9.08486 -0.294874 -0.651839 -0.281780
5.07831 7.89355 10.86455 0.038251 0.202124 -0.325753
8.86083 9.95250 10.29675 0.292917 0.081581 -0.139483
4.04796 11.53260 10.83700 -0.231535 -0.076078 -0.048959
6.06982 11.09234 7.78809 -0.040348 0.121681 -0.289519
7.11179 13.41386 8.40264 -0.074540 -0.392775 0.034188
7.31261 12.70013 10.11937 0.029558 0.270440 -0.109836
5.74053 7.04578 11.06454 0.114853 -0.160340 0.065379
4.87521 8.42905 11.80764 -0.016124 -0.024851 -0.073782
4.13763 7.52215 10.43623 -0.082202 -0.067558 0.092291
9.16722 8.90375 10.39153 0.163024 -0.119886 0.222587
8.70028 10.13994 9.22226 0.073277 0.097213 -0.052091
9.64079 10.63870 10.65649 0.226804 -0.180810 -0.064968
3.22654 10.79059 10.88405 0.007538 0.214978 0.078945
3.80155 12.43045 11.42061 -0.159518 -0.035877 0.033014
4.18307 11.83357 9.77864 -0.120835 0.025484 0.168843
5.68746 8.74770 9.87419 -0.030748 0.213156 0.082473
7.69706 10.21918 11.06015 -0.277384 -0.133785 0.188472
5.24614 10.97459 11.37532 0.157960 -0.068364 -0.151319
-----------------------------------------------------------------------------------
total drift: -0.003388 -0.006580 0.003624
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.2351916493 eV
energy without entropy= -116.2468029420 energy(sigma->0) = -116.23906208
d Force = 0.2307781E-01[ 0.210E-01, 0.251E-01] d Energy = 0.2304348E-01 0.343E-04
d Force = 0.1574896E+01[ 0.163E+01, 0.152E+01] d Ewald = 0.1574822E+01 0.737E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.023043 1 .order -0.023078 -0.025133 -0.021022
(g-gl).g = 0.182E+00 g.g = 0.184E+00 gl.gl = 0.148E+00
g(Force) = 0.184E+00 g(Stress)= 0.000E+00 ortho =-0.423E-02
gamma = 1.22871
trial = 0.14028
opt step = 0.56110 (harmonic = 0.85767) maximal distance =0.07903561
next E = -116.288982 (d E = -0.07683)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5622597E-03 (-0.2744496E+01)
number of electron 53.9999977 magnetization 0.0000000
augmentation part 2.4640932 magnetization 0.0000000
free energy = -0.116235748805E+03 energy without entropy= -0.116247355596E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4548661E-01 (-0.6033904E-01)
number of electron 53.9999977 magnetization 0.0000000
augmentation part 2.4764723 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9155
0.9155
free energy = -0.116281235414E+03 energy without entropy= -0.116292844406E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.2903982E-02 (-0.1556049E-02)
number of electron 53.9999977 magnetization 0.0000000
augmentation part 2.4729403 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6032
0.9557 2.2507
free energy = -0.116278331432E+03 energy without entropy= -0.116289939571E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1658108E-02 (-0.1711090E-02)
number of electron 53.9999977 magnetization 0.0000000
augmentation part 2.4665469 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3545
2.2720 0.8958 0.8958
free energy = -0.116279989540E+03 energy without entropy= -0.116291597334E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.1283648E-03 (-0.3101272E-03)
number of electron 53.9999977 magnetization 0.0000000
augmentation part 2.4682162 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3525
2.4331 1.1006 1.1006 0.7755
free energy = -0.116279861175E+03 energy without entropy= -0.116291469710E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1805624E-06 (-0.1178781E-03)
number of electron 53.9999977 magnetization 0.0000000
augmentation part 2.4706908 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2486
2.3620 0.9571 0.9571 0.9832 0.9832
free energy = -0.116279861356E+03 energy without entropy= -0.116291470401E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.9463457E-05 (-0.1176378E-04)
number of electron 53.9999977 magnetization 0.0000000
augmentation part 2.4699798 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3736
2.5070 1.7534 1.0252 1.0252 0.8040 1.1267
free energy = -0.116279870819E+03 energy without entropy= -0.116291479659E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5495400E-04 (-0.3350876E-05)
number of electron 53.9999977 magnetization 0.0000000
augmentation part 2.4699008 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3188
2.5456 1.8944 0.9430 0.9430 1.0178 1.0178 0.8702
free energy = -0.116279925773E+03 energy without entropy= -0.116291534621E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2862668E-04 (-0.5080130E-06)
number of electron 53.9999977 magnetization 0.0000000
augmentation part 2.4699087 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3417
2.5196 2.1396 1.0007 1.0007 1.2102 1.2102 0.8265 0.8265
free energy = -0.116279954400E+03 energy without entropy= -0.116291563300E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 10) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.4468131E-04 (-0.7306263E-06)
number of electron 53.9999977 magnetization 0.0000000
augmentation part 2.4700266 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4032
2.7763 2.3777 1.4090 1.4090 0.9889 0.9889 0.9359 0.9359 0.8070
free energy = -0.116279999081E+03 energy without entropy= -0.116291608050E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5435115E-04 (-0.6397454E-06)
number of electron 53.9999977 magnetization 0.0000000
augmentation part 2.4701155 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4637
3.3950 2.5002 1.6725 1.0042 1.0042 1.2606 1.0915 0.9750 0.8671 0.8671
free energy = -0.116280053432E+03 energy without entropy= -0.116291662452E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3588056E-04 (-0.2705395E-06)
number of electron 53.9999977 magnetization -0.0000000
augmentation part 2.4701122 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5000
3.8439 2.4641 1.9258 1.3557 1.3557 1.0292 1.0292 0.9192 0.8341 0.8717
0.8717
free energy = -0.116280089313E+03 energy without entropy= -0.116291698349E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 13) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2632434E-04 (-0.3984945E-06)
number of electron 53.9999977 magnetization -0.0000000
augmentation part 2.4700259 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5179
4.4214 2.4773 2.0131 1.3038 1.3038 1.0712 1.0712 0.9981 0.9981 0.9380
0.8195 0.7996
free energy = -0.116280115637E+03 energy without entropy= -0.116291724649E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 14) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1144643E-04 (-0.1185680E-06)
number of electron 53.9999977 magnetization -0.0000000
augmentation part 2.4700147 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5893
5.2248 2.5065 2.0078 1.6640 1.6640 1.0192 1.0192 1.1052 1.1052 0.9815
0.8392 0.7619 0.7619
free energy = -0.116280127084E+03 energy without entropy= -0.116291736090E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 15) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1222475E-04 (-0.6320031E-07)
number of electron 53.9999977 magnetization -0.0000000
augmentation part 2.4700027 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6303
6.0715 2.5172 2.3613 1.6311 1.6311 1.0962 1.0962 0.9973 0.9973 1.0104
1.0104 0.8814 0.8814 0.6407
free energy = -0.116280139308E+03 energy without entropy= -0.116291748314E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 16) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6265098E-05 (-0.2810515E-07)
number of electron 53.9999977 magnetization -0.0000000
augmentation part 2.4700027 magnetization -0.0000000
free energy = -0.116280145573E+03 energy without entropy= -0.116291754587E+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 -93.7604 2 -58.5757 3 -58.9697 4 -59.5057 5 -59.4850
6 -59.5225 7 -42.0940 8 -42.1814 9 -42.0530 10 -41.7901
11 -41.8462 12 -41.8646 13 -41.7896 14 -41.8299 15 -41.8466
16 -41.7976 17 -41.8095 18 -41.8161 19 -80.2811 20 -80.2768
21 -80.2075
E-fermi : -6.0246 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 -25.5016 1.00000
2 -24.8638 1.00000
3 -24.7087 1.00000
4 -18.8557 1.00000
5 -17.0179 1.00000
6 -16.6708 1.00000
7 -16.3967 1.00000
8 -14.2588 1.00000
9 -12.9153 1.00000
10 -11.8037 1.00000
11 -11.5976 1.00000
12 -11.5000 1.00000
13 -10.9009 1.00000
14 -10.7987 1.00000
15 -10.7254 1.00000
16 -10.4902 1.00000
17 -10.3505 1.00000
18 -10.1949 1.00000
19 -9.7107 1.00000
20 -8.3180 1.00000
21 -7.7016 1.00000
22 -7.4870 1.00000
23 -6.9737 1.00000
24 -6.8765 1.00000
25 -6.7729 1.00000
26 -6.6949 1.00001
27 -6.1930 0.99999
28 -1.7987 -0.00000
29 -0.4821 0.00000
30 -0.1799 0.00000
31 -0.1270 0.00000
32 0.0597 0.00000
33 0.0673 0.00000
34 0.1280 0.00000
35 0.2566 0.00000
36 0.2817 0.00000
37 0.2967 0.00000
38 0.3297 0.00000
39 0.4426 0.00000
40 0.4579 0.00000
41 0.4614 0.00000
42 0.4729 0.00000
43 0.4952 0.00000
44 0.5173 0.00000
45 0.5527 0.00000
46 0.5889 0.00000
47 0.6519 0.00000
48 0.6652 0.00000
49 0.6816 0.00000
50 0.7192 0.00000
51 0.7358 0.00000
52 0.7956 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5016 1.00000
2 -24.8638 1.00000
3 -24.7087 1.00000
4 -18.8557 1.00000
5 -17.0179 1.00000
6 -16.6708 1.00000
7 -16.3967 1.00000
8 -14.2588 1.00000
9 -12.9153 1.00000
10 -11.8037 1.00000
11 -11.5976 1.00000
12 -11.5000 1.00000
13 -10.9009 1.00000
14 -10.7987 1.00000
15 -10.7254 1.00000
16 -10.4902 1.00000
17 -10.3505 1.00000
18 -10.1949 1.00000
19 -9.7107 1.00000
20 -8.3180 1.00000
21 -7.7016 1.00000
22 -7.4870 1.00000
23 -6.9737 1.00000
24 -6.8765 1.00000
25 -6.7729 1.00000
26 -6.6949 1.00001
27 -6.1930 0.99999
28 -1.7987 -0.00000
29 -0.4820 0.00000
30 -0.1799 0.00000
31 -0.1270 0.00000
32 0.0597 0.00000
33 0.0673 0.00000
34 0.1280 0.00000
35 0.2566 0.00000
36 0.2817 0.00000
37 0.2967 0.00000
38 0.3297 0.00000
39 0.4426 0.00000
40 0.4579 0.00000
41 0.4614 0.00000
42 0.4729 0.00000
43 0.4952 0.00000
44 0.5173 0.00000
45 0.5527 0.00000
46 0.5889 0.00000
47 0.6519 0.00000
48 0.6652 0.00000
49 0.6816 0.00000
50 0.7192 0.00000
51 0.7358 0.00000
52 0.7956 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.641 27.411 -0.006 0.005 0.000 -0.012 0.009 0.000
27.411 38.258 -0.009 0.007 0.000 -0.016 0.013 0.000
-0.006 -0.009 4.356 0.002 -0.001 8.126 0.004 -0.001
0.005 0.007 0.002 4.356 0.000 0.004 8.127 0.001
0.000 0.000 -0.001 0.000 4.358 -0.001 0.001 8.129
-0.012 -0.016 8.126 0.004 -0.001 15.169 0.006 -0.002
0.009 0.013 0.004 8.127 0.001 0.006 15.171 0.002
0.000 0.000 -0.001 0.001 8.129 -0.002 0.002 15.175
pseudopotential strength for first ion, spin component: 2
19.641 27.411 -0.006 0.005 0.000 -0.012 0.009 0.000
27.411 38.258 -0.009 0.007 0.000 -0.016 0.013 0.000
-0.006 -0.009 4.356 0.002 -0.001 8.126 0.004 -0.001
0.005 0.007 0.002 4.356 0.000 0.004 8.127 0.001
0.000 0.000 -0.001 0.000 4.358 -0.001 0.001 8.129
-0.012 -0.016 8.126 0.004 -0.001 15.169 0.006 -0.002
0.009 0.013 0.004 8.127 0.001 0.006 15.171 0.002
0.000 0.000 -0.001 0.001 8.129 -0.002 0.002 15.175
total augmentation occupancy for first ion, spin component: 1
11.723 -6.061 -0.491 1.386 0.046 0.212 -0.583 -0.015
-6.061 3.332 0.396 -0.980 -0.016 -0.154 0.383 0.006
-0.491 0.396 5.346 0.520 0.108 -1.683 -0.271 -0.038
1.386 -0.980 0.520 5.177 0.205 -0.269 -1.603 -0.096
0.046 -0.016 0.108 0.205 5.815 -0.038 -0.096 -1.887
0.212 -0.154 -1.683 -0.269 -0.038 0.554 0.119 0.013
-0.583 0.383 -0.271 -1.603 -0.096 0.119 0.519 0.039
-0.015 0.006 -0.038 -0.096 -1.887 0.013 0.039 0.641
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1253.06528 2226.65841 1255.19314 57.65387 -278.19670 -249.91754
Hartree 1815.05352 2829.62247 2007.17528 27.08073 -237.09513 -212.29134
E(xc) -215.81155 -215.57061 -215.64405 0.23670 -0.07796 0.03412
Local -3627.44506 -5628.80753 -3831.90544 -83.29745 515.45955 460.43172
n-local -87.34565 -93.39707 -94.52115 -1.23056 -1.93575 -2.12821
augment 13.61042 15.46236 15.17995 0.33059 0.38803 0.53888
Kinetic 847.34169 860.80011 860.95096 -1.95370 1.25469 3.09390
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.5871976 -4.2877115 -2.6271586 -1.1798240 -0.2032585 -0.2384591
in kB -0.0783996 -0.5724729 -0.3507645 -0.1575239 -0.0271380 -0.0318378
external PRESSURE = -0.3338790 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
-----------------------------------------------------------------------------------------------
-.603E+01 -.575E+01 0.559E+02 0.623E+01 0.784E+01 -.567E+02 -.525E+00 -.230E+01 0.686E+00 -.222E-05 -.222E-03 0.323E-03
0.199E+02 -.102E+02 0.174E+03 -.204E+02 0.777E+01 -.172E+03 0.702E+00 0.293E+01 -.113E+01 -.126E-03 -.471E-04 -.931E-04
-.710E+02 -.202E+03 0.698E+02 0.711E+02 0.202E+03 -.702E+02 -.386E+00 -.903E+00 0.263E+00 -.242E-04 0.940E-04 -.701E-04
0.100E+03 0.201E+03 -.909E+02 -.103E+03 -.205E+03 0.952E+02 0.283E+01 0.414E+01 -.449E+01 0.203E-03 0.398E-03 -.396E-03
-.240E+03 0.499E+02 0.454E+02 0.246E+03 -.511E+02 -.486E+02 -.580E+01 0.110E+01 0.300E+01 -.491E-03 0.347E-04 0.561E-03
0.222E+03 -.113E+03 -.292E+01 -.228E+03 0.116E+03 0.961E+00 0.559E+01 -.267E+01 0.194E+01 0.296E-03 -.218E-03 0.229E-03
0.204E+02 0.807E+01 0.845E+02 -.222E+02 -.940E+01 -.896E+02 0.182E+01 0.153E+01 0.511E+01 -.150E-04 -.136E-04 -.625E-05
-.144E+02 -.661E+02 0.475E+02 0.150E+02 0.701E+02 -.511E+02 -.635E+00 -.427E+01 0.359E+01 0.112E-04 0.362E-04 -.223E-04
-.332E+02 -.542E+02 -.420E+02 0.350E+02 0.553E+02 0.473E+02 -.179E+01 -.914E+00 -.534E+01 0.842E-05 0.235E-04 0.347E-04
-.265E+02 0.792E+02 -.222E+02 0.300E+02 -.835E+02 0.232E+02 -.346E+01 0.431E+01 -.102E+01 0.466E-04 0.355E-04 -.301E-04
0.308E+02 0.115E+02 -.739E+02 -.319E+02 -.882E+01 0.789E+02 0.104E+01 -.269E+01 -.490E+01 0.253E-04 0.791E-04 -.126E-04
0.707E+02 0.512E+02 0.154E+02 -.757E+02 -.534E+02 -.175E+02 0.491E+01 0.204E+01 0.211E+01 0.179E-04 0.605E-04 -.486E-04
-.541E+02 0.690E+02 -.160E+01 0.558E+02 -.744E+02 0.224E+01 -.165E+01 0.537E+01 -.394E+00 0.151E-04 -.524E-04 0.483E-04
-.384E+02 0.341E+00 0.716E+02 0.377E+02 0.717E+00 -.770E+02 0.712E+00 -.974E+00 0.545E+01 -.615E-05 -.123E-05 -.319E-04
-.807E+02 -.349E+02 -.192E+02 0.850E+02 0.385E+02 0.212E+02 -.405E+01 -.362E+01 -.188E+01 0.404E-04 0.249E-04 0.666E-04
0.834E+02 0.247E+02 -.581E+01 -.875E+02 -.283E+02 0.613E+01 0.413E+01 0.367E+01 -.188E+00 0.100E-04 -.391E-04 0.167E-04
0.430E+02 -.685E+02 -.383E+02 -.443E+02 0.730E+02 0.413E+02 0.119E+01 -.464E+01 -.296E+01 0.137E-04 0.181E-04 0.441E-04
0.378E+02 -.397E+02 0.592E+02 -.373E+02 0.413E+02 -.643E+02 -.604E+00 -.160E+01 0.523E+01 0.218E-04 -.103E-04 -.255E-04
0.388E+02 0.187E+03 0.208E+03 -.356E+02 -.193E+03 -.242E+03 -.319E+01 0.633E+01 0.341E+02 -.242E-03 0.533E-04 -.482E-03
-.155E+03 -.441E+00 -.235E+03 0.153E+03 0.694E+01 0.271E+03 0.232E+01 -.669E+01 -.366E+02 -.221E-03 -.111E-03 0.835E-03
0.615E+02 -.861E+02 -.267E+03 -.496E+02 0.868E+02 0.302E+03 -.122E+02 -.531E+00 -.357E+02 0.249E-03 -.231E-03 0.559E-03
-----------------------------------------------------------------------------------------------
0.905E+01 0.376E+00 0.331E+02 0.121E-12 0.000E+00 -.171E-12 -.906E+01 -.372E+00 -.331E+02 -.170E-03 -.879E-04 0.150E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25554 10.26114 10.28439 -0.323214 -0.210519 -0.082373
6.43391 11.36202 8.79117 0.264878 0.476240 0.097486
6.97972 12.57532 9.05660 -0.274401 -0.599168 -0.135305
5.07995 7.90122 10.84239 0.226704 0.025254 -0.143405
8.86048 9.93736 10.31683 0.043962 -0.050013 -0.193229
4.04002 11.52145 10.85604 0.044708 0.059859 -0.014243
6.07995 11.07765 7.79604 0.011441 0.191316 -0.079064
7.10441 13.40666 8.34885 -0.035997 -0.266777 -0.052741
7.32337 12.75940 10.08139 0.021411 0.230332 -0.066790
5.75910 7.05817 11.04078 0.020299 -0.016924 0.000183
4.88231 8.42882 11.78670 -0.049447 0.014348 0.061393
4.13940 7.51185 10.43967 -0.157266 -0.080292 -0.033411
9.18005 8.88926 10.40456 0.060480 -0.052034 0.249322
8.70126 10.12909 9.24231 0.064994 0.082831 -0.027601
9.63582 10.61986 10.67418 0.310577 -0.026770 0.048177
3.21613 10.78561 10.89857 0.031669 0.128699 0.135553
3.79930 12.42514 11.43763 -0.137461 -0.135422 0.037862
4.17155 11.83024 9.79910 -0.098597 -0.014836 0.166710
5.66190 8.77237 9.85899 0.049073 0.232764 -0.061563
7.68352 10.19736 11.07705 0.247977 -0.190631 0.159293
5.25414 10.96533 11.38774 -0.321789 0.201743 -0.066253
-----------------------------------------------------------------------------------
total drift: -0.002925 0.003891 -0.017769
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.2801455734 eV
energy without entropy= -116.2917545866 energy(sigma->0) = -116.28401524
d Force = 0.4516856E-01[ 0.273E-01, 0.631E-01] d Energy = 0.4495392E-01 0.215E-03
d Force = 0.5335387E+01[ 0.580E+01, 0.488E+01] d Ewald = 0.5333645E+01 0.174E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.2116211E+00 (-0.1089021E+02)
number of electron 54.0000017 magnetization -0.0000000
augmentation part 2.4513910 magnetization -0.0000002
free energy = -0.116068518186E+03 energy without entropy= -0.116080123296E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2150720E+00 (-0.2808065E+00)
number of electron 54.0000017 magnetization -0.0000000
augmentation part 2.4877721 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8323
0.8323
free energy = -0.116283590209E+03 energy without entropy= -0.116295201239E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1904561E-01 (-0.7603841E-02)
number of electron 54.0000017 magnetization -0.0000001
augmentation part 2.4770185 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5338
0.9472 2.1204
free energy = -0.116264544604E+03 energy without entropy= -0.116276150925E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3532331E-02 (-0.9801011E-02)
number of electron 54.0000017 magnetization -0.0000001
augmentation part 2.4583409 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3299
2.1893 0.9002 0.9002
free energy = -0.116268076935E+03 energy without entropy= -0.116279681801E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.1218382E-02 (-0.1702161E-02)
number of electron 54.0000017 magnetization -0.0000001
augmentation part 2.4635903 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3423
2.4026 1.0881 1.0881 0.7904
free energy = -0.116266858553E+03 energy without entropy= -0.116278464746E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3605840E-04 (-0.6920237E-03)
number of electron 54.0000017 magnetization -0.0000001
augmentation part 2.4695392 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2517
2.3434 0.9541 0.9541 1.0034 1.0034
free energy = -0.116266894611E+03 energy without entropy= -0.116278501704E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1480828E-04 (-0.6797808E-04)
number of electron 54.0000017 magnetization -0.0000001
augmentation part 2.4677696 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3659
2.4863 1.7387 1.0321 1.0321 1.1125 0.7938
free energy = -0.116266879803E+03 energy without entropy= -0.116278486468E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 8) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1140548E-03 (-0.1531655E-04)
number of electron 54.0000017 magnetization -0.0000001
augmentation part 2.4676355 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3178
2.5294 1.8996 0.9440 0.9440 1.0274 1.0274 0.8530
free energy = -0.116266993858E+03 energy without entropy= -0.116278600471E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 9) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5985861E-04 (-0.1856314E-05)
number of electron 54.0000017 magnetization -0.0000000
augmentation part 2.4676645 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3232
2.5118 2.0512 1.0055 1.0055 1.1747 1.1747 0.7852 0.8768
free energy = -0.116267053716E+03 energy without entropy= -0.116278660364E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 10) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7977190E-04 (-0.3413102E-05)
number of electron 54.0000017 magnetization -0.0000000
augmentation part 2.4679664 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3146
2.6068 2.1303 1.0202 1.0202 1.1497 1.1497 0.8180 0.9685 0.9685
free energy = -0.116267133488E+03 energy without entropy= -0.116278740209E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7435561E-04 (-0.4608473E-06)
number of electron 54.0000017 magnetization -0.0000000
augmentation part 2.4680127 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4326
3.0821 2.4956 1.8233 1.0050 1.0050 1.1035 1.1035 1.0341 0.8370 0.8370
free energy = -0.116267207844E+03 energy without entropy= -0.116278814564E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 12) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.1120299E-03 (-0.8920922E-06)
number of electron 54.0000017 magnetization -0.0000000
augmentation part 2.4680606 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4630
3.7308 2.5223 1.9146 1.0515 1.0515 1.0446 1.0446 1.0359 1.0359 0.8899
0.7712
free energy = -0.116267319874E+03 energy without entropy= -0.116278926600E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5206344E-04 (-0.5977673E-06)
number of electron 54.0000017 magnetization -0.0000000
augmentation part 2.4680014 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4739
4.2543 2.4917 1.9605 1.0200 1.0200 1.1299 1.1299 1.1447 1.1447 0.9101
0.7944 0.6864
free energy = -0.116267371937E+03 energy without entropy= -0.116278978659E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3524028E-04 (-0.3307979E-06)
number of electron 54.0000017 magnetization -0.0000000
augmentation part 2.4679289 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5101
4.6996 2.5151 2.0483 1.2897 1.2897 1.0251 1.0251 1.0628 1.0628 0.9372
0.9372 0.8060 0.9324
free energy = -0.116267407178E+03 energy without entropy= -0.116279013883E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 15) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2276458E-04 (-0.1467604E-06)
number of electron 54.0000017 magnetization -0.0000000
augmentation part 2.4679110 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5876
5.7011 2.5479 2.1284 1.4793 1.4793 1.0118 1.0118 1.1594 1.1594 1.2118
0.9146 0.9146 0.8166 0.6900
free energy = -0.116267429942E+03 energy without entropy= -0.116279036640E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 16) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2276447E-04 (-0.1063454E-06)
number of electron 54.0000017 magnetization -0.0000000
augmentation part 2.4679092 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6143
6.5467 2.6088 2.4043 1.9011 0.9901 0.9901 1.0789 1.0789 1.1036 1.1036
1.0355 1.0355 0.8691 0.7641 0.7044
free energy = -0.116267452707E+03 energy without entropy= -0.116279059405E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 17) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9153934E-05 (-0.4651672E-07)
number of electron 54.0000017 magnetization -0.0000000
augmentation part 2.4679092 magnetization 0.0000001
free energy = -0.116267461861E+03 energy without entropy= -0.116279068565E+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 -93.6993 2 -58.5815 3 -58.9601 4 -59.4208 5 -59.5602
6 -59.5675 7 -41.9311 8 -42.2194 9 -42.0478 10 -41.5930
11 -41.7920 12 -41.8410 13 -41.8282 14 -41.8936 15 -42.0343
16 -41.9095 17 -41.8036 18 -41.8329 19 -80.1939 20 -80.3473
21 -80.2034
E-fermi : -6.0373 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 -25.4915 1.00000
2 -24.8244 1.00000
3 -24.6231 1.00000
4 -18.8378 1.00000
5 -17.0822 1.00000
6 -16.6079 1.00000
7 -16.4944 1.00000
8 -14.2484 1.00000
9 -12.8818 1.00000
10 -11.7659 1.00000
11 -11.5350 1.00000
12 -11.4915 1.00000
13 -10.8805 1.00000
14 -10.7752 1.00000
15 -10.7268 1.00000
16 -10.4533 1.00000
17 -10.3092 1.00000
18 -10.1913 1.00000
19 -9.7177 1.00000
20 -8.3267 1.00000
21 -7.7055 1.00000
22 -7.5214 1.00000
23 -6.9843 1.00000
24 -6.8956 1.00000
25 -6.7811 1.00000
26 -6.7151 1.00001
27 -6.2057 0.99999
28 -1.7702 -0.00000
29 -0.4887 0.00000
30 -0.1875 0.00000
31 -0.1264 0.00000
32 0.0479 0.00000
33 0.0604 0.00000
34 0.1143 0.00000
35 0.2491 0.00000
36 0.2867 0.00000
37 0.2915 0.00000
38 0.3389 0.00000
39 0.4434 0.00000
40 0.4513 0.00000
41 0.4579 0.00000
42 0.4696 0.00000
43 0.4873 0.00000
44 0.5170 0.00000
45 0.5475 0.00000
46 0.5815 0.00000
47 0.6499 0.00000
48 0.6646 0.00000
49 0.6786 0.00000
50 0.7152 0.00000
51 0.7295 0.00000
52 0.7947 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4915 1.00000
2 -24.8244 1.00000
3 -24.6231 1.00000
4 -18.8378 1.00000
5 -17.0822 1.00000
6 -16.6079 1.00000
7 -16.4944 1.00000
8 -14.2484 1.00000
9 -12.8818 1.00000
10 -11.7659 1.00000
11 -11.5350 1.00000
12 -11.4915 1.00000
13 -10.8805 1.00000
14 -10.7752 1.00000
15 -10.7268 1.00000
16 -10.4533 1.00000
17 -10.3092 1.00000
18 -10.1913 1.00000
19 -9.7177 1.00000
20 -8.3267 1.00000
21 -7.7055 1.00000
22 -7.5214 1.00000
23 -6.9843 1.00000
24 -6.8956 1.00000
25 -6.7811 1.00000
26 -6.7151 1.00001
27 -6.2057 0.99999
28 -1.7702 -0.00000
29 -0.4888 0.00000
30 -0.1875 0.00000
31 -0.1264 0.00000
32 0.0479 0.00000
33 0.0604 0.00000
34 0.1143 0.00000
35 0.2491 0.00000
36 0.2867 0.00000
37 0.2915 0.00000
38 0.3389 0.00000
39 0.4434 0.00000
40 0.4513 0.00000
41 0.4579 0.00000
42 0.4696 0.00000
43 0.4873 0.00000
44 0.5170 0.00000
45 0.5475 0.00000
46 0.5815 0.00000
47 0.6499 0.00000
48 0.6646 0.00000
49 0.6785 0.00000
50 0.7152 0.00000
51 0.7295 0.00000
52 0.7947 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.006 0.005 0.001 -0.011 0.009 0.003
27.406 38.251 -0.008 0.006 0.002 -0.015 0.012 0.004
-0.006 -0.008 4.356 0.002 -0.001 8.126 0.004 -0.002
0.005 0.006 0.002 4.357 0.001 0.004 8.129 0.001
0.001 0.002 -0.001 0.001 4.359 -0.002 0.001 8.131
-0.011 -0.015 8.126 0.004 -0.002 15.169 0.007 -0.003
0.009 0.012 0.004 8.129 0.001 0.007 15.174 0.002
0.003 0.004 -0.002 0.001 8.131 -0.003 0.002 15.179
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.006 0.005 0.001 -0.011 0.009 0.003
27.406 38.251 -0.008 0.006 0.002 -0.015 0.012 0.004
-0.006 -0.008 4.356 0.002 -0.001 8.126 0.004 -0.002
0.005 0.006 0.002 4.357 0.001 0.004 8.129 0.001
0.001 0.002 -0.001 0.001 4.359 -0.002 0.001 8.131
-0.011 -0.015 8.126 0.004 -0.002 15.169 0.007 -0.003
0.009 0.012 0.004 8.129 0.001 0.007 15.174 0.002
0.003 0.004 -0.002 0.001 8.131 -0.003 0.002 15.179
total augmentation occupancy for first ion, spin component: 1
12.069 -6.270 -0.441 1.677 0.033 0.194 -0.700 -0.007
-6.270 3.453 0.368 -1.149 -0.006 -0.143 0.451 0.001
-0.441 0.368 5.224 0.524 -0.009 -1.632 -0.271 0.007
1.677 -1.149 0.524 5.442 0.232 -0.270 -1.709 -0.109
0.033 -0.006 -0.009 0.232 6.082 0.007 -0.109 -1.989
0.194 -0.143 -1.632 -0.270 0.007 0.534 0.119 -0.005
-0.700 0.451 -0.271 -1.709 -0.109 0.119 0.560 0.045
-0.007 0.001 0.007 -0.109 -1.989 -0.005 0.045 0.680
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
------------------------ 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 1245.04413 2211.67412 1264.72678 60.80075 -277.89981 -239.03938
Hartree 1804.77341 2818.10436 2015.83056 27.62103 -234.36536 -203.32961
E(xc) -215.78452 -215.50937 -215.62286 0.26501 -0.08979 0.03955
Local -3608.67000 -5602.27670 -3850.89077 -85.94951 511.72777 440.95338
n-local -86.59860 -93.56078 -94.26604 -1.62298 -1.98619 -1.97532
augment 13.54233 15.47543 15.19694 0.32070 0.44189 0.48861
Kinetic 845.54970 860.72111 861.88560 -2.03807 2.42195 2.48917
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.1994032 -4.4276884 -2.1956439 -0.6030848 0.2504585 -0.3736047
in kB -0.1601381 -0.5911618 -0.2931509 -0.0805207 0.0334399 -0.0498817
external PRESSURE = -0.3481503 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
-----------------------------------------------------------------------------------------------
-.117E+02 -.125E+02 0.601E+02 0.117E+02 0.146E+02 -.600E+02 -.615E+00 -.262E+01 -.795E+00 0.156E-03 -.211E-03 0.276E-03
0.189E+02 -.123E+02 0.165E+03 -.196E+02 0.972E+01 -.163E+03 0.747E+00 0.255E+01 -.169E+01 -.135E-03 -.344E-04 -.204E-04
-.712E+02 -.198E+03 0.714E+02 0.714E+02 0.198E+03 -.716E+02 -.427E+00 -.775E+00 0.456E+00 0.147E-04 0.158E-03 0.794E-04
0.970E+02 0.207E+03 -.856E+02 -.992E+02 -.212E+03 0.900E+02 0.272E+01 0.411E+01 -.426E+01 0.141E-03 0.235E-03 -.197E-03
-.236E+03 0.497E+02 0.405E+02 0.241E+03 -.509E+02 -.436E+02 -.596E+01 0.871E+00 0.280E+01 -.623E-03 0.114E-03 0.589E-03
0.219E+03 -.110E+03 -.873E+01 -.224E+03 0.112E+03 0.703E+01 0.580E+01 -.233E+01 0.172E+01 0.109E-03 -.103E-03 0.607E-04
0.190E+02 0.101E+02 0.832E+02 -.205E+02 -.115E+02 -.876E+02 0.166E+01 0.173E+01 0.482E+01 -.304E-04 -.260E-04 -.156E-04
-.132E+02 -.635E+02 0.508E+02 0.137E+02 0.675E+02 -.550E+02 -.518E+00 -.410E+01 0.394E+01 0.153E-04 0.422E-04 -.405E-05
-.331E+02 -.553E+02 -.404E+02 0.349E+02 0.568E+02 0.454E+02 -.183E+01 -.133E+01 -.517E+01 0.216E-05 0.246E-04 0.189E-04
-.279E+02 0.784E+02 -.209E+02 0.312E+02 -.822E+02 0.217E+02 -.344E+01 0.405E+01 -.972E+00 0.576E-04 0.134E-04 -.633E-05
0.305E+02 0.132E+02 -.744E+02 -.316E+02 -.104E+02 0.798E+02 0.100E+01 -.268E+01 -.502E+01 0.151E-04 0.715E-04 0.338E-04
0.702E+02 0.533E+02 0.132E+02 -.754E+02 -.557E+02 -.152E+02 0.498E+01 0.228E+01 0.182E+01 -.123E-04 0.425E-04 -.392E-04
-.544E+02 0.679E+02 -.118E+01 0.561E+02 -.730E+02 0.178E+01 -.178E+01 0.525E+01 -.300E+00 0.830E-05 -.358E-04 0.475E-04
-.384E+02 -.899E-01 0.707E+02 0.377E+02 0.116E+01 -.761E+02 0.691E+00 -.102E+01 0.544E+01 -.591E-05 -.107E-05 0.100E-04
-.806E+02 -.351E+02 -.197E+02 0.853E+02 0.391E+02 0.219E+02 -.422E+01 -.374E+01 -.193E+01 0.195E-04 0.234E-04 0.637E-04
0.834E+02 0.243E+02 -.595E+01 -.876E+02 -.280E+02 0.631E+01 0.426E+01 0.366E+01 -.119E+00 0.161E-04 -.225E-04 0.210E-05
0.420E+02 -.683E+02 -.381E+02 -.432E+02 0.726E+02 0.411E+02 0.111E+01 -.463E+01 -.287E+01 0.113E-04 0.120E-04 0.237E-04
0.378E+02 -.404E+02 0.583E+02 -.373E+02 0.420E+02 -.633E+02 -.561E+00 -.169E+01 0.520E+01 0.768E-05 -.164E-04 0.951E-06
0.499E+02 0.176E+03 0.218E+03 -.486E+02 -.180E+03 -.253E+03 -.109E+01 0.363E+01 0.347E+02 0.721E-04 -.111E-03 -.480E-03
-.158E+03 0.715E+01 -.233E+03 0.157E+03 -.263E+01 0.270E+03 0.242E+01 -.485E+01 -.367E+02 0.107E-03 0.493E-04 0.704E-03
0.629E+02 -.910E+02 -.268E+03 -.524E+02 0.922E+02 0.304E+03 -.117E+02 -.515E+00 -.355E+02 -.775E-04 -.303E-04 0.389E-03
-----------------------------------------------------------------------------------------------
0.680E+01 0.216E+01 0.344E+02 -.711E-14 -.568E-13 0.114E-12 -.679E+01 -.214E+01 -.344E+02 -.131E-03 0.195E-03 0.154E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.26085 10.28186 10.30328 -0.640056 -0.473611 -0.696325
6.44421 11.39087 8.81125 0.103667 -0.013559 -0.408937
6.98844 12.61291 9.00007 -0.227954 -0.489157 0.192447
5.08323 7.91657 10.79808 0.568810 -0.303940 0.166622
8.85979 9.90708 10.35700 -0.440405 -0.349910 -0.317784
4.02414 11.49914 10.89413 0.557747 0.353597 0.020532
6.10022 11.04828 7.81192 0.116930 0.368873 0.363495
7.08965 13.39227 8.24128 0.020746 -0.114693 -0.172868
7.34488 12.87796 10.00544 -0.039695 0.129043 -0.129073
5.79622 7.08296 10.99325 -0.181798 0.263614 -0.137339
4.89650 8.42836 11.74482 -0.103236 0.090353 0.332473
4.14292 7.49125 10.44654 -0.250766 -0.085493 -0.258648
9.20570 8.86028 10.43062 -0.149701 0.087060 0.297226
8.70322 10.10738 9.28242 0.046580 0.054667 0.019274
9.62586 10.58219 10.70956 0.497048 0.299126 0.280646
3.19532 10.77565 10.92760 0.068247 -0.044317 0.239721
3.79482 12.41451 11.47168 -0.095884 -0.335047 0.046022
4.14850 11.82357 9.84004 -0.054181 -0.097632 0.166151
5.61079 8.82171 9.82859 0.213825 0.290668 -0.288715
7.65642 10.15372 11.11086 1.251118 -0.340797 0.123208
5.27014 10.94682 11.41257 -1.261044 0.711153 0.161871
-----------------------------------------------------------------------------------
total drift: 0.007362 0.017536 -0.010167
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.2674618606 eV
energy without entropy= -116.2790685647 energy(sigma->0) = -116.27133076
d Force =-0.1206177E-01[-0.787E-01, 0.545E-01] d Energy =-0.1268371E-01 0.622E-03
d Force = 0.1348084E+02[ 0.154E+02, 0.116E+02] d Ewald = 0.1347171E+02 0.914E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3505622E-01 (-0.3829736E+01)
number of electron 53.9999963 magnetization 0.0000000
augmentation part 2.4720467 magnetization 0.0000000
free energy = -0.116232396490E+03 energy without entropy= -0.116244006960E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5901273E-01 (-0.7624852E-01)
number of electron 53.9999963 magnetization 0.0000000
augmentation part 2.4695971 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0312
1.0312
free energy = -0.116291409218E+03 energy without entropy= -0.116303018637E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.2337757E-02 (-0.1755021E-02)
number of electron 53.9999963 magnetization 0.0000001
augmentation part 2.4683171 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6403
0.9920 2.2887
free energy = -0.116289071461E+03 energy without entropy= -0.116300680170E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1605289E-02 (-0.1336787E-02)
number of electron 53.9999963 magnetization 0.0000001
augmentation part 2.4710738 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3888
2.3560 0.9052 0.9052
free energy = -0.116290676750E+03 energy without entropy= -0.116302284752E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1451988E-03 (-0.2802533E-03)
number of electron 53.9999963 magnetization 0.0000001
augmentation part 2.4707004 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3160
2.4509 0.9992 0.9992 0.8146
free energy = -0.116290821949E+03 energy without entropy= -0.116302429918E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.4307506E-04 (-0.4775793E-04)
number of electron 53.9999963 magnetization 0.0000001
augmentation part 2.4693975 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2853
2.3905 1.0058 1.0058 1.0121 1.0121
free energy = -0.116290778874E+03 energy without entropy= -0.116302386767E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9112683E-05 (-0.5778358E-05)
number of electron 53.9999963 magnetization 0.0000001
augmentation part 2.4693975 magnetization -0.0000000
free energy = -0.116290787987E+03 energy without entropy= -0.116302395895E+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 -93.7316 2 -58.5738 3 -58.9621 4 -59.4646 5 -59.5187
6 -59.5379 7 -42.0249 8 -42.2019 9 -42.0523 10 -41.7014
11 -41.8158 12 -41.8512 13 -41.8125 14 -41.8583 15 -41.9281
16 -41.8423 17 -41.8053 18 -41.8193 19 -80.2421 20 -80.3067
21 -80.2033
E-fermi : -6.0317 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 -25.4962 1.00000
2 -24.8468 1.00000
3 -24.6716 1.00000
4 -18.8497 1.00000
5 -17.0422 1.00000
6 -16.6441 1.00000
7 -16.4379 1.00000
8 -14.2545 1.00000
9 -12.9002 1.00000
10 -11.7857 1.00000
11 -11.5708 1.00000
12 -11.4988 1.00000
13 -10.8890 1.00000
14 -10.7879 1.00000
15 -10.7276 1.00000
16 -10.4728 1.00000
17 -10.3333 1.00000
18 -10.1955 1.00000
19 -9.7146 1.00000
20 -8.3183 1.00000
21 -7.6977 1.00000
22 -7.5007 1.00000
23 -6.9735 1.00000
24 -6.8829 1.00000
25 -6.7765 1.00000
26 -6.7055 1.00001
27 -6.2000 0.99999
28 -1.7826 -0.00000
29 -0.4787 0.00000
30 -0.1674 0.00000
31 -0.1134 0.00000
32 0.0472 0.00000
33 0.0590 0.00000
34 0.1439 0.00000
35 0.2555 0.00000
36 0.2697 0.00000
37 0.2960 0.00000
38 0.3346 0.00000
39 0.4277 0.00000
40 0.4380 0.00000
41 0.4535 0.00000
42 0.4622 0.00000
43 0.4814 0.00000
44 0.5056 0.00000
45 0.5318 0.00000
46 0.5712 0.00000
47 0.6422 0.00000
48 0.6659 0.00000
49 0.6880 0.00000
50 0.7050 0.00000
51 0.7173 0.00000
52 0.7860 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4962 1.00000
2 -24.8468 1.00000
3 -24.6716 1.00000
4 -18.8497 1.00000
5 -17.0422 1.00000
6 -16.6441 1.00000
7 -16.4379 1.00000
8 -14.2545 1.00000
9 -12.9002 1.00000
10 -11.7857 1.00000
11 -11.5708 1.00000
12 -11.4988 1.00000
13 -10.8890 1.00000
14 -10.7879 1.00000
15 -10.7276 1.00000
16 -10.4728 1.00000
17 -10.3333 1.00000
18 -10.1955 1.00000
19 -9.7146 1.00000
20 -8.3183 1.00000
21 -7.6977 1.00000
22 -7.5007 1.00000
23 -6.9735 1.00000
24 -6.8829 1.00000
25 -6.7765 1.00000
26 -6.7055 1.00001
27 -6.2000 0.99999
28 -1.7826 -0.00000
29 -0.4787 0.00000
30 -0.1674 0.00000
31 -0.1134 0.00000
32 0.0472 0.00000
33 0.0590 0.00000
34 0.1439 0.00000
35 0.2555 0.00000
36 0.2697 0.00000
37 0.2960 0.00000
38 0.3346 0.00000
39 0.4277 0.00000
40 0.4380 0.00000
41 0.4534 0.00000
42 0.4622 0.00000
43 0.4814 0.00000
44 0.5056 0.00000
45 0.5318 0.00000
46 0.5712 0.00000
47 0.6422 0.00000
48 0.6658 0.00000
49 0.6880 0.00000
50 0.7050 0.00000
51 0.7173 0.00000
52 0.7860 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.640 27.408 -0.006 0.005 0.001 -0.011 0.009 0.001
27.408 38.254 -0.008 0.007 0.001 -0.016 0.013 0.002
-0.006 -0.008 4.356 0.002 -0.001 8.126 0.004 -0.001
0.005 0.007 0.002 4.357 0.001 0.004 8.127 0.001
0.001 0.001 -0.001 0.001 4.358 -0.001 0.001 8.130
-0.011 -0.016 8.126 0.004 -0.001 15.169 0.007 -0.002
0.009 0.013 0.004 8.127 0.001 0.007 15.172 0.002
0.001 0.002 -0.001 0.001 8.130 -0.002 0.002 15.177
pseudopotential strength for first ion, spin component: 2
19.640 27.408 -0.006 0.005 0.001 -0.011 0.009 0.001
27.408 38.254 -0.008 0.007 0.001 -0.016 0.013 0.002
-0.006 -0.008 4.356 0.002 -0.001 8.126 0.004 -0.001
0.005 0.007 0.002 4.357 0.001 0.004 8.127 0.001
0.001 0.001 -0.001 0.001 4.358 -0.001 0.001 8.130
-0.011 -0.016 8.126 0.004 -0.001 15.169 0.007 -0.002
0.009 0.013 0.004 8.127 0.001 0.007 15.172 0.002
0.001 0.002 -0.001 0.001 8.130 -0.002 0.002 15.177
total augmentation occupancy for first ion, spin component: 1
11.867 -6.148 -0.473 1.500 0.043 0.206 -0.629 -0.013
-6.148 3.383 0.386 -1.046 -0.013 -0.150 0.410 0.004
-0.473 0.386 5.300 0.526 0.065 -1.664 -0.273 -0.022
1.500 -1.046 0.526 5.284 0.220 -0.271 -1.646 -0.102
0.043 -0.013 0.065 0.220 5.929 -0.022 -0.103 -1.930
0.206 -0.150 -1.664 -0.271 -0.022 0.547 0.120 0.006
-0.629 0.410 -0.273 -1.646 -0.103 0.120 0.535 0.042
-0.013 0.004 -0.022 -0.102 -1.930 0.006 0.042 0.658
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1250.01114 2220.80889 1259.03749 59.35699 -277.93530 -245.49446
Hartree 1810.98411 2825.17735 2010.71359 27.47521 -235.99232 -208.70509
E(xc) -215.81356 -215.55987 -215.64830 0.24847 -0.08232 0.03612
Local -3620.11876 -5618.49941 -3839.59493 -84.92927 513.83455 452.59328
n-local -87.06428 -93.48537 -94.45330 -1.39318 -1.95194 -2.06134
augment 13.58344 15.47075 15.19040 0.32582 0.41031 0.51861
Kinetic 846.64946 860.85763 861.40936 -1.99457 1.71633 2.84630
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.8242934 -4.2858899 -2.4015356 -0.9105209 -0.0006829 -0.2665802
in kB -0.1100554 -0.5722296 -0.3206405 -0.1215680 -0.0000912 -0.0355924
external PRESSURE = -0.3343085 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
-----------------------------------------------------------------------------------------------
-.832E+01 -.853E+01 0.576E+02 0.844E+01 0.106E+02 -.580E+02 -.568E+00 -.243E+01 0.922E-01 -.111E-01 -.258E-02 -.230E-02
0.196E+02 -.110E+02 0.170E+03 -.201E+02 0.848E+01 -.169E+03 0.719E+00 0.277E+01 -.136E+01 -.106E-01 -.698E-02 0.230E-02
-.711E+02 -.200E+03 0.704E+02 0.712E+02 0.200E+03 -.708E+02 -.398E+00 -.845E+00 0.346E+00 -.823E-02 -.822E-02 0.126E-01
0.990E+02 0.203E+03 -.888E+02 -.101E+03 -.208E+03 0.932E+02 0.279E+01 0.413E+01 -.440E+01 -.414E-02 -.704E-02 0.712E-02
-.238E+03 0.498E+02 0.434E+02 0.244E+03 -.510E+02 -.465E+02 -.587E+01 0.101E+01 0.292E+01 -.180E-01 0.483E-02 -.606E-02
0.221E+03 -.112E+03 -.531E+01 -.226E+03 0.114E+03 0.347E+01 0.568E+01 -.253E+01 0.185E+01 0.966E-02 -.569E-02 -.764E-02
0.198E+02 0.895E+01 0.840E+02 -.215E+02 -.103E+02 -.889E+02 0.176E+01 0.161E+01 0.500E+01 -.246E-02 -.177E-02 0.962E-03
-.139E+02 -.651E+02 0.489E+02 0.145E+02 0.691E+02 -.528E+02 -.589E+00 -.421E+01 0.374E+01 -.147E-02 0.454E-03 -.705E-03
-.332E+02 -.546E+02 -.414E+02 0.350E+02 0.559E+02 0.466E+02 -.181E+01 -.109E+01 -.528E+01 -.235E-02 -.712E-03 -.505E-03
-.271E+02 0.789E+02 -.217E+02 0.305E+02 -.830E+02 0.226E+02 -.345E+01 0.420E+01 -.100E+01 -.221E-02 0.291E-03 0.107E-02
0.307E+02 0.122E+02 -.741E+02 -.318E+02 -.946E+01 0.793E+02 0.103E+01 -.269E+01 -.495E+01 -.196E-03 -.187E-02 0.481E-03
0.705E+02 0.521E+02 0.145E+02 -.757E+02 -.543E+02 -.166E+02 0.495E+01 0.214E+01 0.199E+01 0.447E-03 -.499E-03 0.831E-03
-.543E+02 0.685E+02 -.143E+01 0.559E+02 -.738E+02 0.205E+01 -.170E+01 0.532E+01 -.356E+00 -.274E-02 -.113E-02 -.201E-03
-.384E+02 0.166E+00 0.712E+02 0.377E+02 0.897E+00 -.767E+02 0.704E+00 -.992E+00 0.545E+01 -.311E-02 0.364E-03 0.255E-03
-.806E+02 -.350E+02 -.194E+02 0.851E+02 0.387E+02 0.215E+02 -.412E+01 -.367E+01 -.190E+01 -.212E-02 0.109E-02 -.346E-03
0.834E+02 0.246E+02 -.587E+01 -.875E+02 -.282E+02 0.620E+01 0.419E+01 0.367E+01 -.159E+00 0.189E-02 -.195E-02 -.136E-02
0.426E+02 -.684E+02 -.382E+02 -.439E+02 0.729E+02 0.412E+02 0.116E+01 -.464E+01 -.292E+01 0.162E-02 -.153E-02 -.852E-03
0.378E+02 -.400E+02 0.589E+02 -.373E+02 0.416E+02 -.639E+02 -.587E+00 -.164E+01 0.522E+01 0.739E-03 -.233E-02 0.190E-03
0.433E+02 0.183E+03 0.213E+03 -.409E+02 -.188E+03 -.247E+03 -.233E+01 0.523E+01 0.344E+02 0.102E-01 -.256E-01 0.324E-02
-.156E+03 0.257E+01 -.234E+03 0.155E+03 0.311E+01 0.271E+03 0.236E+01 -.594E+01 -.366E+02 -.110E-02 0.176E-01 -.140E-01
0.621E+02 -.882E+02 -.267E+03 -.508E+02 0.891E+02 0.303E+03 -.120E+02 -.530E+00 -.356E+02 -.229E-01 0.481E-02 -.851E-02
-----------------------------------------------------------------------------------------------
0.819E+01 0.114E+01 0.336E+02 0.142E-13 0.000E+00 0.114E-12 -.812E+01 -.109E+01 -.336E+02 -.682E-01 -.385E-01 -.135E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25772 10.26962 10.29213 -0.461407 -0.315412 -0.330183
6.43813 11.37383 8.79939 0.187749 0.259567 -0.114810
6.98329 12.59071 9.03345 -0.254541 -0.551053 -0.005707
5.08129 7.90751 10.82425 0.374117 -0.114043 -0.008287
8.86020 9.92496 10.33328 -0.160461 -0.164803 -0.236388
4.03352 11.51231 10.87163 0.257484 0.174624 0.006676
6.08825 11.06563 7.80254 0.054128 0.257077 0.098741
7.09837 13.40077 8.30480 -0.010293 -0.190062 -0.112343
7.33217 12.80795 10.05029 0.004273 0.194631 -0.068326
5.77430 7.06832 11.02132 -0.060227 0.098188 -0.055501
4.88812 8.42863 11.76955 -0.073769 0.045933 0.171964
4.14084 7.50342 10.44248 -0.205295 -0.086288 -0.130610
9.19055 8.87739 10.41523 -0.025474 0.004608 0.269391
8.70206 10.12020 9.25873 0.057428 0.070845 -0.008974
9.63174 10.60444 10.68866 0.383498 0.102893 0.142402
3.20761 10.78154 10.91045 0.048116 0.057495 0.179736
3.79747 12.42079 11.45157 -0.120542 -0.217301 0.041449
4.16211 11.82751 9.81586 -0.081155 -0.048399 0.163991
5.64097 8.79257 9.84654 0.120162 0.251186 -0.160394
7.67242 10.17949 11.09090 0.674234 -0.244340 0.139131
5.26069 10.95775 11.39790 -0.708025 0.414654 0.018041
-----------------------------------------------------------------------------------
total drift: 0.007991 0.019964 -0.015263
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.2907879866 eV
energy without entropy= -116.3023958954 energy(sigma->0) = -116.29465729
d Force = 0.2368730E-01[ 0.920E-03, 0.465E-01] d Energy = 0.2332613E-01 0.361E-03
d Force =-0.8414225E+01[-0.775E+01,-0.908E+01] d Ewald =-0.8412624E+01-0.160E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1514019E-01 (-0.9867200E+00)
number of electron 53.9999974 magnetization 0.0000001
augmentation part 2.4676894 magnetization 0.0000000
free energy = -0.116305919069E+03 energy without entropy= -0.116317532377E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1671392E-01 (-0.2221184E-01)
number of electron 53.9999974 magnetization 0.0000001
augmentation part 2.4736297 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9556
0.9556
free energy = -0.116322632992E+03 energy without entropy= -0.116334247510E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1047496E-02 (-0.5967257E-03)
number of electron 53.9999974 magnetization 0.0000001
augmentation part 2.4719311 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6073
0.9674 2.2473
free energy = -0.116321585496E+03 energy without entropy= -0.116333200133E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 4) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5409960E-03 (-0.5472267E-03)
number of electron 53.9999974 magnetization 0.0000001
augmentation part 2.4692380 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3859
2.2068 0.9755 0.9755
free energy = -0.116322126492E+03 energy without entropy= -0.116333741159E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 5) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) : 0.3425707E-04 (-0.1184254E-03)
number of electron 53.9999974 magnetization 0.0000001
augmentation part 2.4703019 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3564
2.4057 1.1321 1.1321 0.7557
free energy = -0.116322092235E+03 energy without entropy= -0.116333707062E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2548959E-04 (-0.2735150E-04)
number of electron 53.9999974 magnetization 0.0000000
augmentation part 2.4709601 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2635
2.3448 1.0133 1.0133 0.9729 0.9729
free energy = -0.116322117724E+03 energy without entropy= -0.116333732543E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7426043E-05 (-0.3076501E-05)
number of electron 53.9999974 magnetization 0.0000000
augmentation part 2.4709601 magnetization 0.0000000
free energy = -0.116322125150E+03 energy without entropy= -0.116333739966E+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 -93.7685 2 -58.5724 3 -58.9517 4 -59.5068 5 -59.5004
6 -59.5251 7 -42.0054 8 -42.1521 9 -42.0238 10 -41.7606
11 -41.8156 12 -41.8249 13 -41.7831 14 -41.8735 15 -41.8417
16 -41.8077 17 -41.8011 18 -41.8403 19 -80.3072 20 -80.2815
21 -80.2137
E-fermi : -6.0441 XC(G=0): -0.2716 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5089 1.00000
2 -24.8551 1.00000
3 -24.7269 1.00000
4 -18.9098 1.00000
5 -17.0209 1.00000
6 -16.6720 1.00000
7 -16.4152 1.00000
8 -14.2389 1.00000
9 -12.9129 1.00000
10 -11.8017 1.00000
11 -11.5879 1.00000
12 -11.4885 1.00000
13 -10.9129 1.00000
14 -10.8005 1.00000
15 -10.7003 1.00000
16 -10.4765 1.00000
17 -10.3518 1.00000
18 -10.1940 1.00000
19 -9.7635 1.00000
20 -8.2919 1.00000
21 -7.6909 1.00000
22 -7.4979 1.00000
23 -7.0077 1.00000
24 -6.8891 1.00000
25 -6.7892 1.00000
26 -6.7014 1.00002
27 -6.2125 0.99998
28 -1.7274 -0.00000
29 -0.4813 0.00000
30 -0.1718 0.00000
31 -0.1129 0.00000
32 0.0443 0.00000
33 0.0622 0.00000
34 0.1325 0.00000
35 0.2528 0.00000
36 0.2653 0.00000
37 0.2859 0.00000
38 0.3311 0.00000
39 0.4232 0.00000
40 0.4355 0.00000
41 0.4578 0.00000
42 0.4595 0.00000
43 0.4824 0.00000
44 0.5059 0.00000
45 0.5208 0.00000
46 0.5684 0.00000
47 0.6329 0.00000
48 0.6438 0.00000
49 0.6808 0.00000
50 0.7054 0.00000
51 0.7071 0.00000
52 0.7831 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5089 1.00000
2 -24.8551 1.00000
3 -24.7269 1.00000
4 -18.9098 1.00000
5 -17.0209 1.00000
6 -16.6720 1.00000
7 -16.4152 1.00000
8 -14.2389 1.00000
9 -12.9129 1.00000
10 -11.8017 1.00000
11 -11.5879 1.00000
12 -11.4885 1.00000
13 -10.9129 1.00000
14 -10.8005 1.00000
15 -10.7003 1.00000
16 -10.4765 1.00000
17 -10.3518 1.00000
18 -10.1940 1.00000
19 -9.7635 1.00000
20 -8.2919 1.00000
21 -7.6909 1.00000
22 -7.4979 1.00000
23 -7.0077 1.00000
24 -6.8891 1.00000
25 -6.7892 1.00000
26 -6.7014 1.00002
27 -6.2125 0.99998
28 -1.7274 -0.00000
29 -0.4813 0.00000
30 -0.1718 0.00000
31 -0.1129 0.00000
32 0.0443 0.00000
33 0.0622 0.00000
34 0.1325 0.00000
35 0.2528 0.00000
36 0.2653 0.00000
37 0.2859 0.00000
38 0.3311 0.00000
39 0.4232 0.00000
40 0.4355 0.00000
41 0.4578 0.00000
42 0.4595 0.00000
43 0.4824 0.00000
44 0.5059 0.00000
45 0.5208 0.00000
46 0.5683 0.00000
47 0.6329 0.00000
48 0.6438 0.00000
49 0.6807 0.00000
50 0.7053 0.00000
51 0.7071 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
19.642 27.412 -0.006 0.004 0.000 -0.012 0.008 0.000
27.412 38.260 -0.009 0.006 0.000 -0.017 0.012 0.001
-0.006 -0.009 4.356 0.002 -0.001 8.126 0.004 -0.001
0.004 0.006 0.002 4.356 0.000 0.004 8.127 0.001
0.000 0.000 -0.001 0.000 4.358 -0.001 0.001 8.129
-0.012 -0.017 8.126 0.004 -0.001 15.169 0.007 -0.002
0.008 0.012 0.004 8.127 0.001 0.007 15.172 0.002
0.000 0.001 -0.001 0.001 8.129 -0.002 0.002 15.176
pseudopotential strength for first ion, spin component: 2
19.642 27.412 -0.006 0.004 0.000 -0.012 0.008 0.000
27.412 38.260 -0.009 0.006 0.000 -0.017 0.012 0.001
-0.006 -0.009 4.356 0.002 -0.001 8.126 0.004 -0.001
0.004 0.006 0.002 4.356 0.000 0.004 8.127 0.001
0.000 0.000 -0.001 0.000 4.358 -0.001 0.001 8.129
-0.012 -0.017 8.126 0.004 -0.001 15.169 0.007 -0.002
0.008 0.012 0.004 8.127 0.001 0.007 15.172 0.002
0.000 0.001 -0.001 0.001 8.129 -0.002 0.002 15.176
total augmentation occupancy for first ion, spin component: 1
11.727 -6.065 -0.598 1.384 -0.108 0.255 -0.582 0.047
-6.065 3.335 0.462 -0.975 0.079 -0.179 0.381 -0.032
-0.598 0.462 5.330 0.549 0.112 -1.673 -0.281 -0.039
1.384 -0.975 0.549 5.221 0.196 -0.280 -1.624 -0.094
-0.108 0.079 0.112 0.196 5.792 -0.039 -0.095 -1.879
0.255 -0.179 -1.673 -0.280 -0.039 0.550 0.123 0.013
-0.582 0.381 -0.281 -1.624 -0.095 0.123 0.528 0.039
0.047 -0.032 -0.039 -0.094 -1.879 0.013 0.039 0.638
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1243.99882 2219.48300 1261.62489 57.17719 -277.33281 -242.87120
Hartree 1807.40135 2820.47420 2013.79171 24.95762 -235.27259 -206.29321
E(xc) -215.80575 -215.56984 -215.64805 0.24486 -0.08606 0.04399
Local -3610.86986 -5611.67895 -3845.53131 -80.15426 512.37878 447.62280
n-local -87.41378 -93.34935 -94.59869 -1.24699 -1.94611 -2.08656
augment 13.59358 15.43977 15.17658 0.32243 0.42033 0.50643
Kinetic 846.88900 860.75991 861.51522 -2.06552 2.02778 2.65247
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.2624988 -3.4971221 -2.7255064 -0.7646745 0.1893292 -0.4252878
in kB -0.1685622 -0.4669175 -0.3638954 -0.1020954 0.0252782 -0.0567822
external PRESSURE = -0.3331250 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
-----------------------------------------------------------------------------------------------
-.113E+02 -.117E+02 0.559E+02 0.112E+02 0.137E+02 -.565E+02 -.252E-01 -.197E+01 0.502E+00 -.562E-02 -.899E-02 -.323E-02
0.195E+02 -.979E+01 0.167E+03 -.202E+02 0.691E+01 -.166E+03 0.603E+00 0.241E+01 -.142E+01 -.620E-03 0.179E-02 -.472E-02
-.718E+02 -.201E+03 0.704E+02 0.722E+02 0.201E+03 -.706E+02 -.276E+00 -.541E+00 0.383E+00 -.452E-02 -.407E-02 -.103E-01
0.974E+02 0.205E+03 -.869E+02 -.998E+02 -.209E+03 0.914E+02 0.256E+01 0.426E+01 -.439E+01 0.173E-02 -.742E-02 -.251E-02
-.238E+03 0.497E+02 0.439E+02 0.244E+03 -.509E+02 -.470E+02 -.569E+01 0.105E+01 0.302E+01 -.100E-01 -.813E-02 0.182E-02
0.222E+03 -.112E+03 -.559E+01 -.227E+03 0.114E+03 0.378E+01 0.561E+01 -.253E+01 0.184E+01 0.168E-02 -.621E-02 0.174E-02
0.196E+02 0.958E+01 0.837E+02 -.213E+02 -.110E+02 -.885E+02 0.173E+01 0.168E+01 0.493E+01 0.210E-04 -.374E-03 0.883E-04
-.137E+02 -.643E+02 0.496E+02 0.142E+02 0.682E+02 -.535E+02 -.566E+00 -.411E+01 0.377E+01 -.552E-03 -.139E-02 0.116E-03
-.333E+02 -.552E+02 -.408E+02 0.350E+02 0.566E+02 0.458E+02 -.183E+01 -.126E+01 -.517E+01 -.967E-03 -.466E-03 -.100E-02
-.275E+02 0.789E+02 -.213E+02 0.310E+02 -.830E+02 0.223E+02 -.349E+01 0.422E+01 -.101E+01 -.945E-03 -.832E-03 -.743E-03
0.307E+02 0.127E+02 -.740E+02 -.318E+02 -.100E+02 0.790E+02 0.104E+01 -.265E+01 -.493E+01 -.139E-03 -.150E-02 -.497E-03
0.701E+02 0.523E+02 0.137E+02 -.750E+02 -.545E+02 -.157E+02 0.488E+01 0.214E+01 0.187E+01 0.429E-03 -.139E-02 -.520E-03
-.545E+02 0.683E+02 -.161E+01 0.562E+02 -.736E+02 0.222E+01 -.175E+01 0.529E+01 -.381E+00 -.269E-02 -.982E-03 -.197E-03
-.384E+02 -.180E+00 0.711E+02 0.378E+02 0.128E+01 -.766E+02 0.685E+00 -.104E+01 0.548E+01 -.219E-02 -.117E-02 -.837E-03
-.803E+02 -.347E+02 -.195E+02 0.846E+02 0.383E+02 0.215E+02 -.405E+01 -.359E+01 -.188E+01 -.137E-02 -.687E-03 -.112E-03
0.834E+02 0.244E+02 -.601E+01 -.875E+02 -.280E+02 0.634E+01 0.418E+01 0.363E+01 -.157E+00 0.141E-02 -.127E-02 -.516E-05
0.427E+02 -.685E+02 -.384E+02 -.441E+02 0.730E+02 0.414E+02 0.118E+01 -.465E+01 -.294E+01 0.564E-03 -.169E-02 -.552E-03
0.380E+02 -.402E+02 0.589E+02 -.375E+02 0.418E+02 -.641E+02 -.552E+00 -.166E+01 0.526E+01 0.526E-03 -.133E-02 0.158E-03
0.472E+02 0.180E+03 0.215E+03 -.456E+02 -.185E+03 -.250E+03 -.151E+01 0.483E+01 0.346E+02 -.111E-01 0.271E-02 -.986E-02
-.154E+03 0.416E+01 -.234E+03 0.151E+03 0.121E+01 0.271E+03 0.268E+01 -.555E+01 -.368E+02 -.520E-03 -.270E-01 0.854E-02
0.591E+02 -.878E+02 -.268E+03 -.471E+02 0.884E+02 0.303E+03 -.124E+02 -.369E+00 -.357E+02 -.134E-01 -.830E-02 0.131E-02
-----------------------------------------------------------------------------------------------
0.705E+01 0.494E+00 0.332E+02 -.284E-13 -.142E-13 0.114E-12 -.699E+01 -.392E+00 -.332E+02 -.483E-01 -.787E-01 -.213E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.25267 10.27094 10.29273 -0.115540 -0.038832 -0.063801
6.44366 11.38556 8.80337 -0.127403 -0.473783 -0.227235
6.98212 12.59340 9.01760 0.082200 0.229915 0.134829
5.08750 7.91018 10.81176 0.080030 -0.060830 0.046914
8.85773 9.91418 10.34114 0.090076 -0.058838 -0.083530
4.03273 11.50856 10.88236 0.052863 0.160565 0.022412
6.09467 11.06107 7.80837 0.071949 0.289722 0.155172
7.09410 13.39406 8.27320 -0.016496 -0.260110 -0.058352
7.33824 12.84378 10.02813 -0.053861 0.103776 -0.146871
5.78380 7.07663 11.00727 0.013447 0.070999 -0.084570
4.89103 8.42916 11.76030 -0.038522 0.006693 0.123284
4.13892 7.49645 10.44255 -0.014392 -0.003785 -0.120128
9.19735 8.86937 10.42632 -0.054112 -0.001437 0.229063
8.70342 10.11514 9.26980 0.032969 0.058232 -0.084716
9.63439 10.59538 10.70055 0.249377 0.009371 0.075314
3.20249 10.77957 10.92110 0.092942 0.073246 0.178999
3.79451 12.41475 11.46166 -0.136532 -0.158770 0.072242
4.15453 11.82496 9.82961 -0.056729 -0.020830 0.056731
5.62841 8.80989 9.83579 0.042314 -0.004138 -0.191687
7.67441 10.16386 11.10230 0.266230 -0.205536 -0.018643
5.25513 10.95845 11.40509 -0.460810 0.284372 -0.015428
-----------------------------------------------------------------------------------
total drift: 0.002512 0.023317 -0.008447
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.3221251501 eV
energy without entropy= -116.3337399657 energy(sigma->0) = -116.32599676
d Force = 0.3117168E-01[ 0.166E-01, 0.457E-01] d Energy = 0.3133716E-01-0.165E-03
d Force = 0.4750963E+01[ 0.487E+01, 0.463E+01] d Ewald = 0.4750958E+01 0.468E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.031337 1 .order -0.031172 -0.045730 -0.016613
(g-gl).g = 0.148E+00 g.g = 0.157E+00 gl.gl = 0.184E+00
g(Force) = 0.157E+00 g(Stress)= 0.000E+00 ortho =-0.185E-02
gamma = 0.80056
trial = 0.29336
opt step = 0.45238 (harmonic = 0.46075) maximal distance =0.05526035
next E = -116.326654 (d E = -0.03587)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.4155807E-04 (-0.2903838E+00)
number of electron 53.9999987 magnetization 0.0000000
augmentation part 2.4696238 magnetization 0.0000000
free energy = -0.116322076166E+03 energy without entropy= -0.116333695621E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.4829794E-02 (-0.6481565E-02)
number of electron 53.9999987 magnetization 0.0000000
augmentation part 2.4725563 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9682
0.9682
free energy = -0.116326905960E+03 energy without entropy= -0.116338526255E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.2901081E-03 (-0.1693734E-03)
number of electron 53.9999987 magnetization 0.0000000
augmentation part 2.4718136 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6156
0.9775 2.2537
free energy = -0.116326615852E+03 energy without entropy= -0.116338236255E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 4) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1871392E-03 (-0.1522412E-03)
number of electron 53.9999987 magnetization 0.0000000
augmentation part 2.4704988 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3860
2.2279 0.9650 0.9650
free energy = -0.116326802991E+03 energy without entropy= -0.116338423424E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 5) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.6859282E-06 (-0.3250176E-04)
number of electron 53.9999987 magnetization 0.0000000
augmentation part 2.4709824 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3651
2.4089 1.1482 1.1482 0.7550
free energy = -0.116326803677E+03 energy without entropy= -0.116338424211E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1449414E-04 (-0.8445547E-05)
number of electron 53.9999987 magnetization 0.0000000
augmentation part 2.4713699 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2654
2.3394 1.0413 1.0413 0.9525 0.9525
free energy = -0.116326818171E+03 energy without entropy= -0.116338438699E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6978345E-05 (-0.8977467E-06)
number of electron 53.9999987 magnetization 0.0000000
augmentation part 2.4713699 magnetization 0.0000000
free energy = -0.116326825150E+03 energy without entropy= -0.116338445676E+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 -93.7900 2 -58.5731 3 -58.9484 4 -59.5315 5 -59.4916
6 -59.5186 7 -41.9942 8 -42.1271 9 -42.0032 10 -41.7960
11 -41.8181 12 -41.8141 13 -41.7695 14 -41.8812 15 -41.7959
16 -41.7891 17 -41.7986 18 -41.8500 19 -80.3454 20 -80.2688
21 -80.2203
E-fermi : -6.0489 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 -25.5200 1.00000
2 -24.8579 1.00000
3 -24.7570 1.00000
4 -18.9432 1.00000
5 -17.0121 1.00000
6 -16.6874 1.00000
7 -16.4025 1.00000
8 -14.2302 1.00000
9 -12.9203 1.00000
10 -11.8128 1.00000
11 -11.5987 1.00000
12 -11.4823 1.00000
13 -10.9279 1.00000
14 -10.8091 1.00000
15 -10.6862 1.00000
16 -10.4789 1.00000
17 -10.3621 1.00000
18 -10.1925 1.00000
19 -9.7886 1.00000
20 -8.2783 1.00000
21 -7.6894 1.00000
22 -7.4987 1.00000
23 -7.0338 1.00000
24 -6.8873 1.00000
25 -6.7993 1.00000
26 -6.6964 1.00002
27 -6.2173 0.99998
28 -1.6984 -0.00000
29 -0.4843 0.00000
30 -0.1768 0.00000
31 -0.1163 0.00000
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33 0.0643 0.00000
34 0.1274 0.00000
35 0.2566 0.00000
36 0.2648 0.00000
37 0.2856 0.00000
38 0.3319 0.00000
39 0.4282 0.00000
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41 0.4618 0.00000
42 0.4628 0.00000
43 0.4866 0.00000
44 0.5120 0.00000
45 0.5247 0.00000
46 0.5748 0.00000
47 0.6342 0.00000
48 0.6459 0.00000
49 0.6827 0.00000
50 0.7083 0.00000
51 0.7118 0.00000
52 0.7852 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5200 1.00000
2 -24.8579 1.00000
3 -24.7570 1.00000
4 -18.9432 1.00000
5 -17.0121 1.00000
6 -16.6874 1.00000
7 -16.4025 1.00000
8 -14.2302 1.00000
9 -12.9203 1.00000
10 -11.8128 1.00000
11 -11.5987 1.00000
12 -11.4823 1.00000
13 -10.9279 1.00000
14 -10.8091 1.00000
15 -10.6862 1.00000
16 -10.4789 1.00000
17 -10.3621 1.00000
18 -10.1925 1.00000
19 -9.7886 1.00000
20 -8.2783 1.00000
21 -7.6894 1.00000
22 -7.4987 1.00000
23 -7.0338 1.00000
24 -6.8873 1.00000
25 -6.7993 1.00000
26 -6.6964 1.00002
27 -6.2173 0.99998
28 -1.6984 -0.00000
29 -0.4843 0.00000
30 -0.1768 0.00000
31 -0.1163 0.00000
32 0.0486 0.00000
33 0.0643 0.00000
34 0.1274 0.00000
35 0.2566 0.00000
36 0.2648 0.00000
37 0.2856 0.00000
38 0.3319 0.00000
39 0.4282 0.00000
40 0.4400 0.00000
41 0.4618 0.00000
42 0.4627 0.00000
43 0.4866 0.00000
44 0.5120 0.00000
45 0.5248 0.00000
46 0.5748 0.00000
47 0.6343 0.00000
48 0.6459 0.00000
49 0.6827 0.00000
50 0.7083 0.00000
51 0.7118 0.00000
52 0.7852 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.644 27.414 -0.007 0.004 -0.000 -0.012 0.008 -0.000
27.414 38.263 -0.009 0.006 -0.000 -0.017 0.011 -0.000
-0.007 -0.009 4.356 0.002 -0.001 8.126 0.004 -0.001
0.004 0.006 0.002 4.356 0.000 0.004 8.127 0.001
-0.000 -0.000 -0.001 0.000 4.358 -0.001 0.001 8.129
-0.012 -0.017 8.126 0.004 -0.001 15.170 0.007 -0.002
0.008 0.011 0.004 8.127 0.001 0.007 15.172 0.001
-0.000 -0.000 -0.001 0.001 8.129 -0.002 0.001 15.175
pseudopotential strength for first ion, spin component: 2
19.644 27.414 -0.007 0.004 -0.000 -0.012 0.008 -0.000
27.414 38.263 -0.009 0.006 -0.000 -0.017 0.011 -0.000
-0.007 -0.009 4.356 0.002 -0.001 8.126 0.004 -0.001
0.004 0.006 0.002 4.356 0.000 0.004 8.127 0.001
-0.000 -0.000 -0.001 0.000 4.358 -0.001 0.001 8.129
-0.012 -0.017 8.126 0.004 -0.001 15.170 0.007 -0.002
0.008 0.011 0.004 8.127 0.001 0.007 15.172 0.001
-0.000 -0.000 -0.001 0.001 8.129 -0.002 0.001 15.175
total augmentation occupancy for first ion, spin component: 1
11.651 -6.020 -0.663 1.320 -0.188 0.281 -0.556 0.079
-6.020 3.310 0.502 -0.936 0.128 -0.195 0.365 -0.051
-0.663 0.502 5.344 0.563 0.139 -1.678 -0.286 -0.048
1.320 -0.936 0.563 5.186 0.184 -0.285 -1.612 -0.090
-0.188 0.128 0.139 0.184 5.721 -0.048 -0.091 -1.851
0.281 -0.195 -1.678 -0.285 -0.048 0.552 0.125 0.016
-0.556 0.365 -0.286 -1.612 -0.091 0.125 0.524 0.038
0.079 -0.051 -0.048 -0.090 -1.851 0.016 0.038 0.628
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
------------------------ 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 1240.73508 2218.72533 1262.97142 55.93066 -277.03416 -241.46719
Hartree 1805.41954 2817.88797 2015.44368 23.55109 -234.88690 -204.99334
E(xc) -215.79811 -215.57107 -215.64427 0.24268 -0.08846 0.04790
Local -3605.79813 -5607.89174 -3848.68665 -77.45926 511.61091 444.95464
n-local -87.59822 -93.27772 -94.66548 -1.16291 -1.94005 -2.09014
augment 13.59937 15.42252 15.16999 0.32011 0.42515 0.49968
Kinetic 847.02054 860.69302 861.58319 -2.10136 2.20078 2.55131
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.4757714 -3.0675434 -2.8839777 -0.6789896 0.2872720 -0.4971346
in kB -0.1970373 -0.4095624 -0.3850536 -0.0906552 0.0383551 -0.0663748
external PRESSURE = -0.3305511 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
-----------------------------------------------------------------------------------------------
-.129E+02 -.134E+02 0.550E+02 0.127E+02 0.152E+02 -.556E+02 0.264E+00 -.172E+01 0.719E+00 -.257E-02 -.526E-02 -.206E-02
0.194E+02 -.913E+01 0.166E+03 -.202E+02 0.603E+01 -.164E+03 0.538E+00 0.222E+01 -.145E+01 0.399E-04 0.515E-03 -.277E-02
-.722E+02 -.201E+03 0.704E+02 0.727E+02 0.202E+03 -.705E+02 -.209E+00 -.371E+00 0.400E+00 -.230E-02 -.256E-02 -.592E-02
0.965E+02 0.206E+03 -.859E+02 -.990E+02 -.210E+03 0.903E+02 0.243E+01 0.434E+01 -.439E+01 0.581E-03 -.581E-02 -.768E-03
-.238E+03 0.497E+02 0.442E+02 0.243E+03 -.508E+02 -.472E+02 -.559E+01 0.108E+01 0.307E+01 -.605E-02 -.493E-02 0.228E-03
0.222E+03 -.112E+03 -.574E+01 -.228E+03 0.114E+03 0.394E+01 0.557E+01 -.254E+01 0.183E+01 0.763E-03 -.375E-02 0.536E-03
0.195E+02 0.992E+01 0.836E+02 -.211E+02 -.113E+02 -.883E+02 0.172E+01 0.172E+01 0.490E+01 0.158E-03 -.314E-03 0.440E-04
-.136E+02 -.639E+02 0.500E+02 0.141E+02 0.677E+02 -.538E+02 -.553E+00 -.406E+01 0.378E+01 -.256E-03 -.830E-03 0.264E-04
-.332E+02 -.555E+02 -.404E+02 0.350E+02 0.569E+02 0.453E+02 -.183E+01 -.134E+01 -.511E+01 -.510E-03 -.326E-03 -.652E-03
-.278E+02 0.789E+02 -.212E+02 0.313E+02 -.830E+02 0.221E+02 -.351E+01 0.423E+01 -.102E+01 -.672E-03 -.610E-03 -.536E-03
0.308E+02 0.129E+02 -.739E+02 -.318E+02 -.103E+02 0.789E+02 0.105E+01 -.263E+01 -.491E+01 -.109E-03 -.119E-02 -.522E-03
0.698E+02 0.524E+02 0.134E+02 -.746E+02 -.545E+02 -.153E+02 0.485E+01 0.214E+01 0.180E+01 0.410E-03 -.100E-02 -.166E-03
-.546E+02 0.682E+02 -.170E+01 0.563E+02 -.734E+02 0.231E+01 -.178E+01 0.528E+01 -.395E+00 -.162E-02 -.698E-03 -.322E-03
-.384E+02 -.370E+00 0.710E+02 0.378E+02 0.148E+01 -.766E+02 0.674E+00 -.106E+01 0.550E+01 -.130E-02 -.780E-03 -.587E-03
-.801E+02 -.346E+02 -.195E+02 0.843E+02 0.381E+02 0.215E+02 -.402E+01 -.355E+01 -.187E+01 -.857E-03 -.459E-03 -.255E-03
0.835E+02 0.244E+02 -.608E+01 -.875E+02 -.279E+02 0.642E+01 0.417E+01 0.360E+01 -.156E+00 0.829E-03 -.828E-03 -.279E-04
0.428E+02 -.686E+02 -.385E+02 -.442E+02 0.731E+02 0.415E+02 0.119E+01 -.466E+01 -.294E+01 0.297E-03 -.998E-03 -.399E-03
0.381E+02 -.403E+02 0.589E+02 -.376E+02 0.419E+02 -.642E+02 -.532E+00 -.168E+01 0.528E+01 0.355E-03 -.820E-03 0.118E-03
0.493E+02 0.179E+03 0.216E+03 -.482E+02 -.184E+03 -.251E+03 -.106E+01 0.461E+01 0.346E+02 -.567E-02 -.462E-03 -.458E-02
-.152E+03 0.499E+01 -.234E+03 0.149E+03 0.189E+00 0.271E+03 0.285E+01 -.535E+01 -.370E+02 -.107E-02 -.154E-01 0.261E-02
0.574E+02 -.875E+02 -.268E+03 -.452E+02 0.881E+02 0.304E+03 -.126E+02 -.287E+00 -.358E+02 -.708E-02 -.575E-02 -.711E-03
-----------------------------------------------------------------------------------------------
0.642E+01 0.109E+00 0.331E+02 -.711E-14 -.284E-13 0.171E-12 -.638E+01 -.335E-01 -.331E+02 -.266E-01 -.522E-01 -.167E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24993 10.27165 10.29305 0.067310 0.110850 0.079059
6.44666 11.39191 8.80552 -0.307111 -0.885469 -0.285222
6.98149 12.59486 9.00901 0.274936 0.679263 0.211328
5.09087 7.91162 10.80500 -0.079791 -0.029371 0.072854
8.85640 9.90834 10.34541 0.221843 -0.005458 0.001758
4.03230 11.50653 10.88817 -0.060317 0.153453 0.029681
6.09815 11.05860 7.81153 0.081821 0.308367 0.187635
7.09179 13.39043 8.25606 -0.020537 -0.301393 -0.024218
7.34153 12.86321 10.01612 -0.088807 0.050844 -0.198046
5.78896 7.08113 10.99966 0.053260 0.056492 -0.100456
4.89261 8.42944 11.75528 -0.019295 -0.013554 0.097724
4.13787 7.49267 10.44259 0.088020 0.041639 -0.116428
9.20103 8.86502 10.43233 -0.070600 -0.003371 0.208175
8.70416 10.11240 9.27579 0.019640 0.051914 -0.126668
9.63582 10.59048 10.70699 0.178657 -0.039671 0.040396
3.19971 10.77851 10.92687 0.117397 0.082190 0.179454
3.79291 12.41147 11.46713 -0.145463 -0.127535 0.089377
4.15042 11.82358 9.83706 -0.044293 -0.005306 -0.001440
5.62160 8.81928 9.82996 0.003417 -0.151899 -0.209602
7.67548 10.15538 11.10848 0.054380 -0.183967 -0.102720
5.25212 10.95883 11.40898 -0.324467 0.211982 -0.032642
-----------------------------------------------------------------------------------
total drift: 0.005149 0.023746 -0.014448
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.3268251497 eV
energy without entropy= -116.3384456755 energy(sigma->0) = -116.33069866
d Force = 0.4653995E-02[ 0.303E-03, 0.901E-02] d Energy = 0.4700000E-02-0.460E-04
d Force = 0.2674969E+01[ 0.271E+01, 0.264E+01] d Ewald = 0.2674975E+01-0.549E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8504846E-02 (-0.8107209E+00)
number of electron 54.0000007 magnetization 0.0000000
augmentation part 2.4690173 magnetization 0.0000000
free energy = -0.116335323018E+03 energy without entropy= -0.116346945961E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1386605E-01 (-0.1876508E-01)
number of electron 54.0000007 magnetization 0.0000000
augmentation part 2.4720524 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9556
0.9556
free energy = -0.116349189071E+03 energy without entropy= -0.116360813768E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1001977E-02 (-0.4835323E-03)
number of electron 54.0000007 magnetization -0.0000000
augmentation part 2.4709742 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5763
1.0147 2.1378
free energy = -0.116348187094E+03 energy without entropy= -0.116359812701E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4794239E-03 (-0.4661393E-03)
number of electron 54.0000007 magnetization -0.0000000
augmentation part 2.4692210 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3953
2.1882 0.9988 0.9988
free energy = -0.116348666518E+03 energy without entropy= -0.116360292675E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1243582E-04 (-0.9821370E-04)
number of electron 54.0000007 magnetization -0.0000000
augmentation part 2.4700293 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3874
2.4135 1.1846 1.1846 0.7668
free energy = -0.116348678954E+03 energy without entropy= -0.116360305146E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2072267E-04 (-0.2930871E-04)
number of electron 54.0000007 magnetization -0.0000000
augmentation part 2.4704799 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2743
2.3368 1.1332 1.1332 0.8840 0.8840
free energy = -0.116348699677E+03 energy without entropy= -0.116360325690E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 7) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1792580E-05 (-0.3620019E-05)
number of electron 54.0000007 magnetization -0.0000000
augmentation part 2.4704799 magnetization 0.0000000
free energy = -0.116348701469E+03 energy without entropy= -0.116360327560E+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 -93.8289 2 -58.5946 3 -58.9753 4 -59.5501 5 -59.4884
6 -59.4896 7 -42.1035 8 -42.1818 9 -42.0853 10 -41.8353
11 -41.8136 12 -41.7968 13 -41.7653 14 -41.8762 15 -41.7456
16 -41.7508 17 -41.8070 18 -41.8523 19 -80.3650 20 -80.2617
21 -80.2321
E-fermi : -6.0430 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 -25.5233 1.00000
2 -24.8547 1.00000
3 -24.7912 1.00000
4 -18.8889 1.00000
5 -16.9949 1.00000
6 -16.6892 1.00000
7 -16.3827 1.00000
8 -14.3073 1.00000
9 -12.9401 1.00000
10 -11.8053 1.00000
11 -11.6199 1.00000
12 -11.4831 1.00000
13 -10.9307 1.00000
14 -10.8074 1.00000
15 -10.6764 1.00000
16 -10.4772 1.00000
17 -10.3654 1.00000
18 -10.2077 1.00000
19 -9.7980 1.00000
20 -8.3152 1.00000
21 -7.7027 1.00000
22 -7.4915 1.00000
23 -7.0060 1.00000
24 -6.9019 1.00000
25 -6.7968 1.00000
26 -6.6829 1.00003
27 -6.2113 0.99997
28 -1.7823 -0.00000
29 -0.4860 0.00000
30 -0.1840 0.00000
31 -0.1114 0.00000
32 0.0510 0.00000
33 0.0646 0.00000
34 0.1273 0.00000
35 0.2610 0.00000
36 0.2627 0.00000
37 0.2898 0.00000
38 0.3320 0.00000
39 0.4355 0.00000
40 0.4397 0.00000
41 0.4620 0.00000
42 0.4676 0.00000
43 0.4878 0.00000
44 0.5134 0.00000
45 0.5267 0.00000
46 0.5730 0.00000
47 0.6410 0.00000
48 0.6557 0.00000
49 0.6840 0.00000
50 0.7117 0.00000
51 0.7186 0.00000
52 0.7864 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5233 1.00000
2 -24.8547 1.00000
3 -24.7912 1.00000
4 -18.8889 1.00000
5 -16.9949 1.00000
6 -16.6892 1.00000
7 -16.3827 1.00000
8 -14.3073 1.00000
9 -12.9401 1.00000
10 -11.8053 1.00000
11 -11.6199 1.00000
12 -11.4831 1.00000
13 -10.9307 1.00000
14 -10.8074 1.00000
15 -10.6764 1.00000
16 -10.4772 1.00000
17 -10.3654 1.00000
18 -10.2077 1.00000
19 -9.7980 1.00000
20 -8.3152 1.00000
21 -7.7027 1.00000
22 -7.4915 1.00000
23 -7.0060 1.00000
24 -6.9019 1.00000
25 -6.7968 1.00000
26 -6.6829 1.00003
27 -6.2113 0.99997
28 -1.7823 -0.00000
29 -0.4860 0.00000
30 -0.1840 0.00000
31 -0.1114 0.00000
32 0.0510 0.00000
33 0.0646 0.00000
34 0.1273 0.00000
35 0.2610 0.00000
36 0.2627 0.00000
37 0.2899 0.00000
38 0.3320 0.00000
39 0.4355 0.00000
40 0.4397 0.00000
41 0.4620 0.00000
42 0.4676 0.00000
43 0.4878 0.00000
44 0.5134 0.00000
45 0.5267 0.00000
46 0.5730 0.00000
47 0.6410 0.00000
48 0.6557 0.00000
49 0.6841 0.00000
50 0.7117 0.00000
51 0.7186 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
19.646 27.418 -0.006 0.005 -0.000 -0.012 0.009 -0.000
27.418 38.268 -0.009 0.006 -0.000 -0.016 0.012 -0.000
-0.006 -0.009 4.356 0.002 -0.000 8.126 0.004 -0.001
0.005 0.006 0.002 4.356 0.000 0.004 8.127 0.001
-0.000 -0.000 -0.000 0.000 4.357 -0.001 0.001 8.128
-0.012 -0.016 8.126 0.004 -0.001 15.170 0.007 -0.001
0.009 0.012 0.004 8.127 0.001 0.007 15.171 0.001
-0.000 -0.000 -0.001 0.001 8.128 -0.001 0.001 15.174
pseudopotential strength for first ion, spin component: 2
19.646 27.418 -0.006 0.005 -0.000 -0.012 0.009 -0.000
27.418 38.268 -0.009 0.006 -0.000 -0.016 0.012 -0.000
-0.006 -0.009 4.356 0.002 -0.000 8.126 0.004 -0.001
0.005 0.006 0.002 4.356 0.000 0.004 8.127 0.001
-0.000 -0.000 -0.000 0.000 4.357 -0.001 0.001 8.128
-0.012 -0.016 8.126 0.004 -0.001 15.170 0.007 -0.001
0.009 0.012 0.004 8.127 0.001 0.007 15.171 0.001
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total augmentation occupancy for first ion, spin component: 1
11.468 -5.909 -0.720 1.179 -0.257 0.305 -0.500 0.107
-5.909 3.244 0.536 -0.853 0.170 -0.209 0.333 -0.067
-0.720 0.536 5.303 0.548 0.156 -1.662 -0.280 -0.054
1.179 -0.853 0.548 5.132 0.179 -0.279 -1.592 -0.089
-0.257 0.170 0.156 0.179 5.602 -0.054 -0.089 -1.806
0.305 -0.209 -1.662 -0.279 -0.054 0.546 0.122 0.019
-0.500 0.333 -0.280 -1.592 -0.089 0.122 0.516 0.037
0.107 -0.067 -0.054 -0.089 -1.806 0.019 0.037 0.611
total augmentation occupancy for first ion, spin component: 2
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0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
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0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
------------------------ 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 1235.07889 2210.32951 1267.49089 50.03251 -276.69554 -238.24550
Hartree 1800.87462 2811.54607 2016.66977 20.47916 -233.19214 -202.96260
E(xc) -215.74540 -215.54358 -215.59693 0.23249 -0.09384 0.05195
Local -3595.63392 -5593.77502 -3853.68801 -69.23780 509.13730 439.91246
n-local -87.86145 -93.30781 -94.81206 -1.09920 -1.95742 -2.11090
augment 13.61862 15.43250 15.16387 0.32926 0.43752 0.48910
Kinetic 846.78749 860.72216 861.18958 -1.90478 2.50251 2.45745
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9369999 -3.6520318 -2.6387478 -1.1683754 0.1383917 -0.4080345
in kB -0.2586181 -0.4876002 -0.3523118 -0.1559954 0.0184773 -0.0544786
external PRESSURE = -0.3661767 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
-----------------------------------------------------------------------------------------------
-.149E+02 -.161E+02 0.519E+02 0.146E+02 0.177E+02 -.530E+02 0.521E+00 -.144E+01 0.134E+01 0.289E-02 -.896E-03 -.203E-02
0.174E+02 -.112E+02 0.163E+03 -.179E+02 0.864E+01 -.161E+03 0.697E+00 0.252E+01 -.126E+01 0.104E-02 -.275E-02 -.663E-02
-.710E+02 -.198E+03 0.699E+02 0.712E+02 0.198E+03 -.701E+02 -.331E+00 -.651E+00 0.258E+00 0.317E-02 0.513E-02 -.661E-02
0.950E+02 0.206E+03 -.846E+02 -.975E+02 -.210E+03 0.890E+02 0.225E+01 0.442E+01 -.437E+01 0.264E-02 -.777E-02 0.179E-02
-.237E+03 0.490E+02 0.446E+02 0.243E+03 -.500E+02 -.477E+02 -.551E+01 0.112E+01 0.315E+01 -.472E-02 -.305E-02 0.269E-02
0.223E+03 -.112E+03 -.528E+01 -.229E+03 0.115E+03 0.342E+01 0.552E+01 -.259E+01 0.183E+01 0.542E-02 -.221E-02 0.195E-02
0.194E+02 0.998E+01 0.840E+02 -.212E+02 -.116E+02 -.892E+02 0.176E+01 0.176E+01 0.507E+01 0.118E-02 0.490E-03 0.176E-03
-.133E+02 -.630E+02 0.513E+02 0.138E+02 0.669E+02 -.553E+02 -.524E+00 -.401E+01 0.396E+01 0.495E-03 -.395E-03 0.235E-03
-.332E+02 -.557E+02 -.402E+02 0.350E+02 0.572E+02 0.453E+02 -.188E+01 -.147E+01 -.516E+01 0.372E-03 0.269E-03 -.569E-03
-.282E+02 0.788E+02 -.208E+02 0.319E+02 -.830E+02 0.217E+02 -.357E+01 0.424E+01 -.101E+01 -.198E-03 -.791E-03 -.160E-03
0.307E+02 0.133E+02 -.737E+02 -.317E+02 -.107E+02 0.786E+02 0.106E+01 -.260E+01 -.489E+01 0.488E-03 -.110E-02 0.167E-03
0.694E+02 0.526E+02 0.129E+02 -.740E+02 -.547E+02 -.147E+02 0.480E+01 0.215E+01 0.173E+01 0.646E-03 -.147E-02 0.138E-03
-.547E+02 0.681E+02 -.204E+01 0.565E+02 -.734E+02 0.263E+01 -.180E+01 0.528E+01 -.439E+00 -.123E-02 -.173E-03 0.438E-04
-.384E+02 -.735E+00 0.708E+02 0.377E+02 0.185E+01 -.764E+02 0.675E+00 -.109E+01 0.548E+01 -.109E-02 0.892E-05 -.650E-03
-.797E+02 -.344E+02 -.196E+02 0.838E+02 0.378E+02 0.215E+02 -.397E+01 -.349E+01 -.186E+01 -.679E-03 0.170E-03 0.645E-04
0.835E+02 0.244E+02 -.633E+01 -.876E+02 -.279E+02 0.666E+01 0.416E+01 0.359E+01 -.170E+00 0.140E-02 -.549E-03 0.319E-03
0.431E+02 -.687E+02 -.388E+02 -.445E+02 0.734E+02 0.420E+02 0.123E+01 -.469E+01 -.299E+01 0.131E-02 -.682E-03 -.193E-03
0.382E+02 -.404E+02 0.591E+02 -.377E+02 0.421E+02 -.645E+02 -.507E+00 -.168E+01 0.532E+01 0.165E-02 -.322E-03 -.130E-03
0.523E+02 0.177E+03 0.218E+03 -.519E+02 -.182E+03 -.253E+03 -.428E+00 0.430E+01 0.349E+02 -.173E-02 0.220E-02 -.545E-02
-.149E+03 0.667E+01 -.234E+03 0.146E+03 -.202E+01 0.271E+03 0.304E+01 -.474E+01 -.370E+02 0.473E-02 -.154E-01 0.426E-02
0.537E+02 -.865E+02 -.267E+03 -.407E+02 0.866E+02 0.303E+03 -.129E+02 -.394E-01 -.358E+02 -.626E-02 0.910E-03 0.146E-02
-----------------------------------------------------------------------------------------------
0.571E+01 -.810E+00 0.320E+02 0.782E-13 0.284E-13 -.568E-13 -.572E+01 0.863E+00 -.320E+02 0.115E-01 -.283E-01 -.912E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24674 10.27450 10.29480 0.195496 0.185732 0.278622
6.44650 11.38790 8.80440 0.147614 0.006971 0.212166
6.98482 12.60778 8.99896 -0.124557 -0.219402 -0.008704
5.09485 7.91341 10.79562 -0.251834 0.058634 0.064896
8.85780 9.89917 10.35206 0.334368 0.089291 0.057888
4.03069 11.50577 10.89767 -0.283780 0.100557 -0.024154
6.10484 11.05959 7.81938 -0.032429 0.175631 -0.125967
7.08788 13.38005 8.22905 0.006036 -0.158336 -0.113039
7.34524 12.89420 9.99434 -0.048743 0.051971 -0.037002
5.79780 7.08902 10.98625 0.103305 0.023359 -0.107852
4.89476 8.42967 11.74902 0.010649 -0.043968 0.039499
4.13763 7.48745 10.44082 0.200000 0.089143 -0.105966
9.20565 8.85821 10.44493 -0.064862 -0.028700 0.155182
8.70561 10.10896 9.28313 0.032162 0.019198 -0.113398
9.64086 10.58222 10.71764 0.074631 -0.099408 -0.005984
3.19723 10.77814 10.93865 0.107012 0.076172 0.162101
3.78813 12.40438 11.47703 -0.180164 0.010863 0.145093
4.14334 11.82136 9.84861 -0.039616 0.037497 -0.097722
5.61107 8.83149 9.81761 -0.040398 -0.276174 -0.114674
7.67800 10.13932 11.11648 -0.250628 -0.103273 -0.194351
5.24235 10.96275 11.41452 0.105739 0.004244 -0.066633
-----------------------------------------------------------------------------------
total drift: 0.002585 0.024757 -0.004838
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.3487014691 eV
energy without entropy= -116.3603275605 energy(sigma->0) = -116.35257683
d Force = 0.2199165E-01[ 0.507E-02, 0.389E-01] d Energy = 0.2187632E-01 0.115E-03
d Force = 0.9532627E+01[ 0.957E+01, 0.950E+01] d Ewald = 0.9532562E+01 0.653E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.021876 1 .order -0.021992 -0.038911 -0.005072
(g-gl).g = 0.120E+00 g.g = 0.118E+00 gl.gl = 0.157E+00
g(Force) = 0.118E+00 g(Stress)= 0.000E+00 ortho = 0.190E-02
gamma = 0.76017
trial = 0.32517
opt step = 0.37509 (harmonic = 0.37391) maximal distance =0.03574949
next E = -116.349090 (d E = -0.02227)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1076418E-03 (-0.1916502E-01)
number of electron 54.0000012 magnetization -0.0000000
augmentation part 2.4699755 magnetization -0.0000000
free energy = -0.116348807318E+03 energy without entropy= -0.116360434026E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3215175E-03 (-0.4384869E-03)
number of electron 54.0000012 magnetization -0.0000000
augmentation part 2.4702668 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9898
0.9898
free energy = -0.116349128836E+03 energy without entropy= -0.116360755723E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.1172249E-04 (-0.1176516E-04)
number of electron 54.0000012 magnetization 0.0000000
augmentation part 2.4701846 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5753
1.0218 2.1289
free energy = -0.116349117113E+03 energy without entropy= -0.116360744201E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2769934E-04 (-0.9961231E-05)
number of electron 54.0000012 magnetization 0.0000000
augmentation part 2.4700080 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3856
2.2325 0.9621 0.9621
free energy = -0.116349144813E+03 energy without entropy= -0.116360772078E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7957035E-05 (-0.1961706E-05)
number of electron 54.0000012 magnetization 0.0000000
augmentation part 2.4700080 magnetization -0.0000000
free energy = -0.116349152770E+03 energy without entropy= -0.116360780012E+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 -93.8357 2 -58.5997 3 -58.9809 4 -59.5543 5 -59.4884
6 -59.4840 7 -42.1225 8 -42.1919 9 -42.0992 10 -41.8431
11 -41.8144 12 -41.7958 13 -41.7651 14 -41.8754 15 -41.7380
16 -41.7436 17 -41.8071 18 -41.8517 19 -80.3669 20 -80.2614
21 -80.2333
E-fermi : -6.0420 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 -25.5241 1.00000
2 -24.8553 1.00000
3 -24.7953 1.00000
4 -18.8820 1.00000
5 -16.9924 1.00000
6 -16.6900 1.00000
7 -16.3792 1.00000
8 -14.3205 1.00000
9 -12.9435 1.00000
10 -11.8046 1.00000
11 -11.6230 1.00000
12 -11.4840 1.00000
13 -10.9315 1.00000
14 -10.8076 1.00000
15 -10.6750 1.00000
16 -10.4775 1.00000
17 -10.3659 1.00000
18 -10.2096 1.00000
19 -9.8006 1.00000
20 -8.3217 1.00000
21 -7.7052 1.00000
22 -7.4905 1.00000
23 -7.0030 1.00000
24 -6.9045 1.00000
25 -6.7962 1.00000
26 -6.6805 1.00003
27 -6.2103 0.99997
28 -1.7964 -0.00000
29 -0.4890 0.00000
30 -0.1863 0.00000
31 -0.1150 0.00000
32 0.0559 0.00000
33 0.0614 0.00000
34 0.1260 0.00000
35 0.2594 0.00000
36 0.2685 0.00000
37 0.2947 0.00000
38 0.3333 0.00000
39 0.4391 0.00000
40 0.4455 0.00000
41 0.4645 0.00000
42 0.4694 0.00000
43 0.4919 0.00000
44 0.5156 0.00000
45 0.5350 0.00000
46 0.5815 0.00000
47 0.6427 0.00000
48 0.6647 0.00000
49 0.6886 0.00000
50 0.7149 0.00000
51 0.7221 0.00000
52 0.7874 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5241 1.00000
2 -24.8553 1.00000
3 -24.7953 1.00000
4 -18.8820 1.00000
5 -16.9924 1.00000
6 -16.6900 1.00000
7 -16.3792 1.00000
8 -14.3205 1.00000
9 -12.9435 1.00000
10 -11.8046 1.00000
11 -11.6230 1.00000
12 -11.4840 1.00000
13 -10.9315 1.00000
14 -10.8076 1.00000
15 -10.6750 1.00000
16 -10.4775 1.00000
17 -10.3659 1.00000
18 -10.2096 1.00000
19 -9.8006 1.00000
20 -8.3217 1.00000
21 -7.7052 1.00000
22 -7.4905 1.00000
23 -7.0030 1.00000
24 -6.9045 1.00000
25 -6.7962 1.00000
26 -6.6805 1.00003
27 -6.2103 0.99997
28 -1.7964 -0.00000
29 -0.4890 0.00000
30 -0.1863 0.00000
31 -0.1150 0.00000
32 0.0559 0.00000
33 0.0614 0.00000
34 0.1260 0.00000
35 0.2594 0.00000
36 0.2686 0.00000
37 0.2948 0.00000
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47 0.6427 0.00000
48 0.6647 0.00000
49 0.6887 0.00000
50 0.7150 0.00000
51 0.7221 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
19.647 27.418 -0.006 0.005 -0.000 -0.012 0.009 -0.000
27.418 38.269 -0.009 0.006 -0.000 -0.016 0.012 -0.000
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0.005 0.006 0.002 4.356 0.000 0.004 8.127 0.001
-0.000 -0.000 -0.000 0.000 4.357 -0.001 0.001 8.128
-0.012 -0.016 8.126 0.004 -0.001 15.170 0.007 -0.001
0.009 0.012 0.004 8.127 0.001 0.007 15.171 0.001
-0.000 -0.000 -0.001 0.001 8.128 -0.001 0.001 15.174
pseudopotential strength for first ion, spin component: 2
19.647 27.418 -0.006 0.005 -0.000 -0.012 0.009 -0.000
27.418 38.269 -0.009 0.006 -0.000 -0.016 0.012 -0.000
-0.006 -0.009 4.356 0.002 -0.000 8.126 0.004 -0.001
0.005 0.006 0.002 4.356 0.000 0.004 8.127 0.001
-0.000 -0.000 -0.000 0.000 4.357 -0.001 0.001 8.128
-0.012 -0.016 8.126 0.004 -0.001 15.170 0.007 -0.001
0.009 0.012 0.004 8.127 0.001 0.007 15.171 0.001
-0.000 -0.000 -0.001 0.001 8.128 -0.001 0.001 15.174
total augmentation occupancy for first ion, spin component: 1
11.443 -5.893 -0.724 1.162 -0.264 0.306 -0.493 0.109
-5.893 3.235 0.538 -0.843 0.174 -0.210 0.329 -0.069
-0.724 0.538 5.297 0.546 0.158 -1.659 -0.279 -0.055
1.162 -0.843 0.546 5.125 0.178 -0.278 -1.590 -0.089
-0.264 0.174 0.158 0.178 5.585 -0.055 -0.089 -1.800
0.306 -0.210 -1.659 -0.278 -0.055 0.545 0.122 0.019
-0.493 0.329 -0.279 -1.590 -0.089 0.122 0.515 0.037
0.109 -0.069 -0.055 -0.089 -1.800 0.019 0.037 0.608
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
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-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
------------------------ 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 1234.21408 2209.02924 1268.18677 49.12405 -276.63298 -237.74899
Hartree 1800.16554 2810.56229 2016.85339 20.00561 -232.94343 -202.65179
E(xc) -215.73695 -215.53897 -215.58932 0.23094 -0.09463 0.05254
Local -3594.07120 -5591.59066 -3854.45879 -67.96682 508.76328 439.13986
n-local -87.90024 -93.31021 -94.83175 -1.08926 -1.95788 -2.11339
augment 13.61963 15.43199 15.16094 0.33070 0.43945 0.48740
Kinetic 846.74813 860.72275 861.12394 -1.87370 2.54799 2.44314
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0168550 -3.7494346 -2.6106772 -1.2384815 0.1217988 -0.3912342
in kB -0.2692800 -0.5006049 -0.3485640 -0.1653556 0.0162619 -0.0522355
external PRESSURE = -0.3728163 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
-----------------------------------------------------------------------------------------------
-.152E+02 -.165E+02 0.515E+02 0.149E+02 0.181E+02 -.526E+02 0.564E+00 -.139E+01 0.143E+01 -.176E-02 -.363E-02 -.241E-02
0.171E+02 -.115E+02 0.162E+03 -.176E+02 0.904E+01 -.161E+03 0.722E+00 0.257E+01 -.123E+01 -.291E-03 -.274E-02 -.481E-02
-.708E+02 -.197E+03 0.698E+02 0.710E+02 0.197E+03 -.701E+02 -.350E+00 -.692E+00 0.234E+00 0.263E-02 0.497E-02 -.340E-02
0.948E+02 0.206E+03 -.844E+02 -.973E+02 -.210E+03 0.888E+02 0.222E+01 0.443E+01 -.436E+01 0.283E-02 -.389E-03 -.385E-02
-.237E+03 0.489E+02 0.447E+02 0.243E+03 -.499E+02 -.478E+02 -.550E+01 0.113E+01 0.316E+01 0.385E-03 -.228E-02 -.424E-03
0.223E+03 -.113E+03 -.521E+01 -.229E+03 0.115E+03 0.334E+01 0.551E+01 -.260E+01 0.183E+01 0.321E-02 -.168E-02 0.201E-02
0.193E+02 0.998E+01 0.841E+02 -.212E+02 -.116E+02 -.894E+02 0.177E+01 0.176E+01 0.510E+01 0.287E-03 -.211E-03 -.594E-03
-.132E+02 -.629E+02 0.514E+02 0.137E+02 0.668E+02 -.556E+02 -.519E+00 -.401E+01 0.399E+01 0.397E-03 0.295E-03 -.140E-03
-.332E+02 -.558E+02 -.402E+02 0.350E+02 0.573E+02 0.453E+02 -.188E+01 -.149E+01 -.517E+01 0.437E-03 0.558E-03 -.367E-05
-.283E+02 0.788E+02 -.208E+02 0.319E+02 -.830E+02 0.217E+02 -.357E+01 0.424E+01 -.101E+01 0.320E-03 -.612E-03 -.294E-03
0.306E+02 0.133E+02 -.737E+02 -.317E+02 -.108E+02 0.786E+02 0.106E+01 -.260E+01 -.488E+01 0.192E-03 -.134E-03 0.191E-03
0.694E+02 0.526E+02 0.128E+02 -.740E+02 -.547E+02 -.147E+02 0.480E+01 0.215E+01 0.172E+01 0.176E-03 -.565E-03 -.435E-03
-.547E+02 0.681E+02 -.209E+01 0.565E+02 -.734E+02 0.268E+01 -.181E+01 0.528E+01 -.446E+00 -.396E-03 -.354E-03 -.114E-03
-.384E+02 -.791E+00 0.707E+02 0.377E+02 0.191E+01 -.763E+02 0.675E+00 -.110E+01 0.548E+01 -.296E-03 -.111E-03 -.672E-03
-.797E+02 -.344E+02 -.197E+02 0.837E+02 0.378E+02 0.215E+02 -.397E+01 -.348E+01 -.186E+01 0.306E-04 0.175E-03 -.434E-04
0.836E+02 0.244E+02 -.636E+01 -.876E+02 -.279E+02 0.670E+01 0.416E+01 0.358E+01 -.172E+00 0.131E-02 0.114E-03 0.192E-03
0.432E+02 -.687E+02 -.389E+02 -.446E+02 0.734E+02 0.420E+02 0.123E+01 -.469E+01 -.300E+01 0.902E-03 -.958E-03 -.329E-03
0.382E+02 -.404E+02 0.591E+02 -.377E+02 0.421E+02 -.646E+02 -.503E+00 -.168E+01 0.533E+01 0.663E-03 -.408E-03 0.612E-03
0.528E+02 0.177E+03 0.218E+03 -.525E+02 -.182E+03 -.253E+03 -.327E+00 0.425E+01 0.349E+02 -.108E-02 0.166E-02 -.819E-02
-.149E+03 0.691E+01 -.234E+03 0.146E+03 -.235E+01 0.271E+03 0.307E+01 -.464E+01 -.370E+02 0.276E-02 -.737E-02 0.216E-02
0.531E+02 -.864E+02 -.267E+03 -.400E+02 0.863E+02 0.303E+03 -.129E+02 -.284E-02 -.359E+02 -.794E-02 0.243E-02 0.174E-02
-----------------------------------------------------------------------------------------------
0.561E+01 -.962E+00 0.318E+02 -.355E-13 0.000E+00 0.114E-12 -.560E+01 0.999E+00 -.318E+02 0.477E-02 -.113E-01 -.188E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24624 10.27494 10.29506 0.214835 0.196179 0.309908
6.44648 11.38728 8.80423 0.215471 0.140958 0.289944
6.98533 12.60977 8.99742 -0.184055 -0.351034 -0.043127
5.09546 7.91368 10.79418 -0.278478 0.071974 0.064867
8.85801 9.89776 10.35308 0.349973 0.104347 0.066174
4.03045 11.50565 10.89913 -0.319748 0.093581 -0.033267
6.10587 11.05975 7.82059 -0.050354 0.154958 -0.174820
7.08727 13.37845 8.22491 0.009460 -0.138476 -0.125062
7.34581 12.89896 9.99100 -0.042870 0.052855 -0.012366
5.79916 7.09023 10.98419 0.110519 0.018606 -0.108561
4.89510 8.42970 11.74806 0.015057 -0.048798 0.031084
4.13760 7.48665 10.44055 0.217015 0.096456 -0.103985
9.20636 8.85717 10.44687 -0.064430 -0.032211 0.147950
8.70584 10.10843 9.28425 0.033832 0.014152 -0.111017
9.64163 10.58096 10.71928 0.058908 -0.108477 -0.012309
3.19685 10.77808 10.94046 0.105204 0.075198 0.160055
3.78740 12.40330 11.47855 -0.185766 0.032010 0.154285
4.14226 11.82101 9.85039 -0.039230 0.044029 -0.112195
5.60945 8.83337 9.81571 -0.043819 -0.298393 -0.104307
7.67839 10.13685 11.11771 -0.296177 -0.089364 -0.212128
5.24085 10.96335 11.41537 0.174652 -0.028552 -0.071125
-----------------------------------------------------------------------------------
total drift: 0.006906 0.025707 -0.015680
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.3491527697 eV
energy without entropy= -116.3607800115 energy(sigma->0) = -116.35302852
d Force = 0.3799488E-03[-0.188E-04, 0.779E-03] d Energy = 0.4513006E-03-0.714E-04
d Force = 0.1469168E+01[ 0.147E+01, 0.147E+01] d Ewald = 0.1469168E+01 0.179E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1378180E-01 (-0.3388878E+00)
number of electron 54.0000031 magnetization 0.0000000
augmentation part 2.4692281 magnetization -0.0000000
free energy = -0.116362926615E+03 energy without entropy= -0.116374550712E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4949976E-02 (-0.6687858E-02)
number of electron 54.0000031 magnetization 0.0000000
augmentation part 2.4693899 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0729
1.0729
free energy = -0.116367876591E+03 energy without entropy= -0.116379501301E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1736281E-03 (-0.1774458E-03)
number of electron 54.0000031 magnetization -0.0000000
augmentation part 2.4692895 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6091
0.9813 2.2369
free energy = -0.116367702963E+03 energy without entropy= -0.116379327948E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1953525E-03 (-0.1133737E-03)
number of electron 54.0000031 magnetization -0.0000000
augmentation part 2.4685040 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4184
2.3644 0.9455 0.9455
free energy = -0.116367898315E+03 energy without entropy= -0.116379523418E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.2082943E-04 (-0.2808009E-04)
number of electron 54.0000031 magnetization -0.0000000
augmentation part 2.4687881 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3081
2.4204 0.8433 0.9843 0.9843
free energy = -0.116367919145E+03 energy without entropy= -0.116379544297E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2984203E-05 (-0.3207237E-05)
number of electron 54.0000031 magnetization -0.0000000
augmentation part 2.4687881 magnetization -0.0000000
free energy = -0.116367916161E+03 energy without entropy= -0.116379541228E+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 -93.8394 2 -58.5926 3 -58.9770 4 -59.5245 5 -59.5163
6 -59.4810 7 -42.1120 8 -42.1786 9 -42.1119 10 -41.7952
11 -41.8124 12 -41.8098 13 -41.7887 14 -41.8676 15 -41.7950
16 -41.7822 17 -41.8333 18 -41.8608 19 -80.3125 20 -80.2781
21 -80.2405
E-fermi : -6.0421 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 -25.4963 1.00000
2 -24.8467 1.00000
3 -24.7489 1.00000
4 -18.8825 1.00000
5 -17.0007 1.00000
6 -16.6656 1.00000
7 -16.4073 1.00000
8 -14.3142 1.00000
9 -12.9315 1.00000
10 -11.7675 1.00000
11 -11.6168 1.00000
12 -11.4796 1.00000
13 -10.9201 1.00000
14 -10.8021 1.00000
15 -10.6870 1.00000
16 -10.4706 1.00000
17 -10.3567 1.00000
18 -10.2392 1.00000
19 -9.7868 1.00000
20 -8.3351 1.00000
21 -7.6996 1.00000
22 -7.4882 1.00000
23 -7.0016 1.00000
24 -6.9161 1.00000
25 -6.7850 1.00000
26 -6.6838 1.00003
27 -6.2104 0.99997
28 -1.7913 -0.00000
29 -0.4914 0.00000
30 -0.1912 0.00000
31 -0.1259 0.00000
32 0.0533 0.00000
33 0.0678 0.00000
34 0.1071 0.00000
35 0.2426 0.00000
36 0.2758 0.00000
37 0.2820 0.00000
38 0.3264 0.00000
39 0.4276 0.00000
40 0.4479 0.00000
41 0.4604 0.00000
42 0.4682 0.00000
43 0.4876 0.00000
44 0.5073 0.00000
45 0.5418 0.00000
46 0.5804 0.00000
47 0.6389 0.00000
48 0.6508 0.00000
49 0.6788 0.00000
50 0.7142 0.00000
51 0.7195 0.00000
52 0.7840 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4963 1.00000
2 -24.8467 1.00000
3 -24.7489 1.00000
4 -18.8825 1.00000
5 -17.0007 1.00000
6 -16.6656 1.00000
7 -16.4073 1.00000
8 -14.3142 1.00000
9 -12.9315 1.00000
10 -11.7675 1.00000
11 -11.6168 1.00000
12 -11.4796 1.00000
13 -10.9201 1.00000
14 -10.8021 1.00000
15 -10.6870 1.00000
16 -10.4706 1.00000
17 -10.3567 1.00000
18 -10.2392 1.00000
19 -9.7868 1.00000
20 -8.3351 1.00000
21 -7.6996 1.00000
22 -7.4882 1.00000
23 -7.0016 1.00000
24 -6.9161 1.00000
25 -6.7850 1.00000
26 -6.6838 1.00003
27 -6.2104 0.99997
28 -1.7913 -0.00000
29 -0.4914 0.00000
30 -0.1912 0.00000
31 -0.1259 0.00000
32 0.0533 0.00000
33 0.0678 0.00000
34 0.1071 0.00000
35 0.2426 0.00000
36 0.2758 0.00000
37 0.2820 0.00000
38 0.3264 0.00000
39 0.4276 0.00000
40 0.4479 0.00000
41 0.4605 0.00000
42 0.4682 0.00000
43 0.4876 0.00000
44 0.5073 0.00000
45 0.5418 0.00000
46 0.5804 0.00000
47 0.6389 0.00000
48 0.6508 0.00000
49 0.6788 0.00000
50 0.7142 0.00000
51 0.7195 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
19.647 27.418 -0.006 0.005 0.000 -0.011 0.010 0.000
27.418 38.269 -0.008 0.008 0.000 -0.015 0.014 0.000
-0.006 -0.008 4.355 0.002 -0.000 8.125 0.003 -0.001
0.005 0.008 0.002 4.356 0.000 0.003 8.126 0.001
0.000 0.000 -0.000 0.000 4.357 -0.001 0.001 8.128
-0.011 -0.015 8.125 0.003 -0.001 15.168 0.006 -0.002
0.010 0.014 0.003 8.126 0.001 0.006 15.170 0.001
0.000 0.000 -0.001 0.001 8.128 -0.002 0.001 15.173
pseudopotential strength for first ion, spin component: 2
19.647 27.418 -0.006 0.005 0.000 -0.011 0.010 0.000
27.418 38.269 -0.008 0.008 0.000 -0.015 0.014 0.000
-0.006 -0.008 4.355 0.002 -0.000 8.125 0.003 -0.001
0.005 0.008 0.002 4.356 0.000 0.003 8.126 0.001
0.000 0.000 -0.000 0.000 4.357 -0.001 0.001 8.128
-0.011 -0.015 8.125 0.003 -0.001 15.168 0.006 -0.002
0.010 0.014 0.003 8.126 0.001 0.006 15.170 0.001
0.000 0.000 -0.001 0.001 8.128 -0.002 0.001 15.173
total augmentation occupancy for first ion, spin component: 1
11.384 -5.856 -0.646 1.190 -0.197 0.276 -0.503 0.083
-5.856 3.212 0.490 -0.862 0.134 -0.192 0.336 -0.054
-0.646 0.490 5.189 0.515 0.093 -1.617 -0.266 -0.030
1.190 -0.862 0.515 5.133 0.185 -0.265 -1.593 -0.091
-0.197 0.134 0.093 0.185 5.618 -0.030 -0.092 -1.812
0.276 -0.192 -1.617 -0.265 -0.030 0.529 0.117 0.009
-0.503 0.336 -0.266 -1.593 -0.092 0.117 0.516 0.038
0.083 -0.054 -0.030 -0.091 -1.812 0.009 0.038 0.613
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
------------------------ 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 1234.06786 2202.21959 1268.60897 46.56161 -276.87975 -236.24504
Hartree 1798.32164 2806.40606 2016.68466 18.48826 -232.31128 -201.87034
E(xc) -215.72344 -215.51932 -215.56980 0.23681 -0.09724 0.05346
Local -3591.83589 -5580.88167 -3854.66295 -63.80162 508.26141 437.00133
n-local -87.75598 -93.54563 -94.78891 -1.25332 -1.99680 -2.11169
augment 13.60039 15.44367 15.15932 0.33480 0.44824 0.48409
Kinetic 846.29542 861.11879 860.91074 -1.68980 2.72608 2.45735
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0858562 -3.8143691 -2.7138137 -1.1232460 0.1506676 -0.2308354
in kB -0.2784926 -0.5092746 -0.3623342 -0.1499699 0.0201163 -0.0308199
external PRESSURE = -0.3833672 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
-----------------------------------------------------------------------------------------------
-.151E+02 -.168E+02 0.502E+02 0.148E+02 0.185E+02 -.515E+02 0.281E+00 -.167E+01 0.140E+01 0.839E-02 0.693E-02 0.545E-02
0.162E+02 -.111E+02 0.161E+03 -.167E+02 0.859E+01 -.159E+03 0.707E+00 0.267E+01 -.130E+01 0.901E-02 0.699E-02 -.103E-02
-.704E+02 -.197E+03 0.698E+02 0.705E+02 0.197E+03 -.701E+02 -.292E+00 -.633E+00 0.211E+00 0.532E-02 0.367E-02 -.547E-02
0.944E+02 0.206E+03 -.844E+02 -.967E+02 -.210E+03 0.887E+02 0.226E+01 0.436E+01 -.432E+01 -.509E-04 0.139E-02 -.939E-04
-.236E+03 0.477E+02 0.439E+02 0.242E+03 -.488E+02 -.470E+02 -.565E+01 0.108E+01 0.314E+01 0.118E-01 -.199E-02 0.977E-02
0.223E+03 -.113E+03 -.527E+01 -.228E+03 0.115E+03 0.336E+01 0.560E+01 -.260E+01 0.184E+01 -.347E-02 0.306E-02 0.114E-01
0.193E+02 0.985E+01 0.841E+02 -.211E+02 -.115E+02 -.893E+02 0.176E+01 0.173E+01 0.510E+01 0.207E-02 0.214E-02 -.153E-03
-.131E+02 -.622E+02 0.521E+02 0.136E+02 0.660E+02 -.563E+02 -.511E+00 -.394E+01 0.404E+01 0.960E-03 -.402E-03 0.421E-03
-.332E+02 -.561E+02 -.398E+02 0.350E+02 0.578E+02 0.450E+02 -.190E+01 -.160E+01 -.514E+01 0.133E-02 0.310E-03 0.449E-03
-.286E+02 0.785E+02 -.204E+02 0.323E+02 -.827E+02 0.213E+02 -.359E+01 0.417E+01 -.967E+00 0.915E-03 0.193E-04 0.284E-03
0.304E+02 0.135E+02 -.737E+02 -.315E+02 -.109E+02 0.786E+02 0.104E+01 -.259E+01 -.490E+01 0.161E-03 0.129E-02 0.116E-02
0.694E+02 0.530E+02 0.128E+02 -.741E+02 -.551E+02 -.147E+02 0.483E+01 0.220E+01 0.174E+01 0.222E-03 0.282E-03 0.420E-03
-.546E+02 0.681E+02 -.243E+01 0.563E+02 -.734E+02 0.302E+01 -.178E+01 0.530E+01 -.481E+00 0.222E-02 0.369E-03 0.151E-02
-.382E+02 -.905E+00 0.704E+02 0.376E+02 0.198E+01 -.758E+02 0.704E+00 -.110E+01 0.543E+01 0.193E-02 0.876E-03 -.778E-03
-.796E+02 -.344E+02 -.199E+02 0.837E+02 0.379E+02 0.218E+02 -.401E+01 -.350E+01 -.189E+01 0.210E-02 0.179E-03 0.141E-02
0.836E+02 0.247E+02 -.671E+01 -.878E+02 -.284E+02 0.706E+01 0.420E+01 0.365E+01 -.202E+00 0.768E-03 0.263E-02 0.194E-02
0.432E+02 -.686E+02 -.392E+02 -.447E+02 0.734E+02 0.424E+02 0.124E+01 -.471E+01 -.305E+01 0.110E-03 -.111E-02 0.540E-03
0.381E+02 -.403E+02 0.591E+02 -.376E+02 0.421E+02 -.646E+02 -.516E+00 -.167E+01 0.534E+01 -.227E-03 0.120E-02 0.180E-02
0.540E+02 0.175E+03 0.219E+03 -.538E+02 -.179E+03 -.255E+03 -.188E+00 0.396E+01 0.352E+02 -.108E-01 0.272E-02 -.101E-01
-.149E+03 0.920E+01 -.233E+03 0.146E+03 -.536E+01 0.270E+03 0.294E+01 -.388E+01 -.368E+02 -.898E-03 -.184E-01 0.140E-01
0.523E+02 -.865E+02 -.267E+03 -.394E+02 0.865E+02 0.302E+03 -.128E+02 -.123E-01 -.357E+02 -.560E-02 0.139E-01 0.143E-01
-----------------------------------------------------------------------------------------------
0.561E+01 -.122E+01 0.313E+02 0.782E-13 -.114E-12 -.568E-13 -.563E+01 0.122E+01 -.313E+02 0.262E-01 0.260E-01 0.472E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24764 10.27997 10.30121 0.029907 -0.035816 0.134365
6.44986 11.38695 8.80818 0.196512 0.186539 0.260626
6.98452 12.61250 8.99019 -0.151872 -0.304067 -0.076332
5.09355 7.91601 10.78913 -0.072786 0.036864 0.031595
8.86459 9.89348 10.35848 0.100717 0.046710 -0.023570
4.02423 11.50668 10.90477 -0.178572 0.080771 -0.059208
6.10941 11.06290 7.82287 -0.048145 0.111365 -0.146762
7.08488 13.36946 8.20530 0.003345 -0.137068 -0.107931
7.34754 12.91998 9.97662 -0.044273 0.030999 0.015959
5.80670 7.09566 10.97370 0.037453 0.065629 -0.101032
4.89674 8.42906 11.74448 0.004414 -0.031514 0.043398
4.14095 7.48481 10.43772 0.118676 0.056934 -0.125016
9.20832 8.85221 10.45746 -0.046471 -0.025000 0.110086
8.70733 10.10641 9.28723 0.086343 -0.024464 -0.000650
9.64586 10.57383 10.72601 0.083006 -0.036172 0.034043
3.19694 10.77906 10.95072 0.004247 -0.011882 0.143804
3.78129 12.39920 11.48749 -0.192821 0.108806 0.175952
4.13701 11.82028 9.85610 -0.063187 0.062232 -0.116518
5.60189 8.83649 9.80599 0.018500 -0.090304 0.020824
7.67525 10.12495 11.11948 -0.097611 -0.057475 -0.171971
5.23731 10.96544 11.41783 0.212618 -0.033087 -0.041662
-----------------------------------------------------------------------------------
total drift: 0.000054 0.025426 -0.017188
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.3679161607 eV
energy without entropy= -116.3795412283 energy(sigma->0) = -116.37179118
d Force = 0.1881332E-01[ 0.139E-01, 0.237E-01] d Energy = 0.1876339E-01 0.499E-04
d Force = 0.6533580E+01[ 0.660E+01, 0.647E+01] d Ewald = 0.6533626E+01-0.464E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.018763 1 .order -0.018813 -0.023713 -0.013914
(g-gl).g = 0.747E-01 g.g = 0.710E-01 gl.gl = 0.118E+00
g(Force) = 0.710E-01 g(Stress)= 0.000E+00 ortho =-0.376E-03
gamma = 0.63150
trial = 0.33515
opt step = 0.85105 (harmonic = 0.81101) maximal distance =0.05339369
next E = -116.378443 (d E = -0.02929)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2329135E-02 (-0.8025422E+00)
number of electron 54.0000042 magnetization -0.0000000
augmentation part 2.4671041 magnetization -0.0000000
free energy = -0.116365590010E+03 energy without entropy= -0.116377208566E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1186005E-01 (-0.1609076E-01)
number of electron 54.0000042 magnetization -0.0000000
augmentation part 2.4679379 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0642
1.0642
free energy = -0.116377450064E+03 energy without entropy= -0.116389070058E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.4900514E-03 (-0.4344611E-03)
number of electron 54.0000042 magnetization -0.0000000
augmentation part 2.4674830 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6114
0.9820 2.2407
free energy = -0.116376960012E+03 energy without entropy= -0.116388580083E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4111103E-03 (-0.2982062E-03)
number of electron 54.0000042 magnetization -0.0000000
augmentation part 2.4660543 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4093
2.3651 0.9314 0.9314
free energy = -0.116377371123E+03 energy without entropy= -0.116388990508E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.5477486E-04 (-0.7144368E-04)
number of electron 54.0000042 magnetization -0.0000000
augmentation part 2.4665768 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2963
2.4167 0.8440 0.9622 0.9622
free energy = -0.116377425898E+03 energy without entropy= -0.116389045506E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1908534E-06 (-0.9176029E-05)
number of electron 54.0000042 magnetization -0.0000000
augmentation part 2.4665768 magnetization -0.0000000
free energy = -0.116377426088E+03 energy without entropy= -0.116389045713E+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 -93.8456 2 -58.5833 3 -58.9738 4 -59.4773 5 -59.5602
6 -59.4761 7 -42.0949 8 -42.1544 9 -42.1237 10 -41.7148
11 -41.8043 12 -41.8278 13 -41.8276 14 -41.8572 15 -41.8867
16 -41.8434 17 -41.8748 18 -41.8747 19 -80.2242 20 -80.3049
21 -80.2513
E-fermi : -6.0329 XC(G=0): -0.2783 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4582 1.00000
2 -24.8391 1.00000
3 -24.6615 1.00000
4 -18.8818 1.00000
5 -17.0222 1.00000
6 -16.6162 1.00000
7 -16.4515 1.00000
8 -14.3025 1.00000
9 -12.9133 1.00000
10 -11.7123 1.00000
11 -11.6056 1.00000
12 -11.4710 1.00000
13 -10.9048 1.00000
14 -10.7950 1.00000
15 -10.7037 1.00000
16 -10.4563 1.00000
17 -10.3330 1.00000
18 -10.2853 1.00000
19 -9.7597 1.00000
20 -8.3541 1.00000
21 -7.6904 1.00000
22 -7.4882 1.00000
23 -7.0007 1.00000
24 -6.9336 1.00000
25 -6.7678 1.00000
26 -6.6827 1.00002
27 -6.2012 0.99998
28 -1.7843 -0.00000
29 -0.4948 0.00000
30 -0.2003 0.00000
31 -0.1279 0.00000
32 0.0349 0.00000
33 0.0657 0.00000
34 0.0923 0.00000
35 0.2253 0.00000
36 0.2684 0.00000
37 0.2752 0.00000
38 0.3213 0.00000
39 0.4196 0.00000
40 0.4429 0.00000
41 0.4442 0.00000
42 0.4604 0.00000
43 0.4761 0.00000
44 0.4969 0.00000
45 0.5314 0.00000
46 0.5683 0.00000
47 0.6301 0.00000
48 0.6350 0.00000
49 0.6677 0.00000
50 0.7023 0.00000
51 0.7187 0.00000
52 0.7700 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4582 1.00000
2 -24.8391 1.00000
3 -24.6615 1.00000
4 -18.8818 1.00000
5 -17.0222 1.00000
6 -16.6162 1.00000
7 -16.4515 1.00000
8 -14.3025 1.00000
9 -12.9133 1.00000
10 -11.7123 1.00000
11 -11.6056 1.00000
12 -11.4710 1.00000
13 -10.9048 1.00000
14 -10.7950 1.00000
15 -10.7037 1.00000
16 -10.4563 1.00000
17 -10.3330 1.00000
18 -10.2853 1.00000
19 -9.7597 1.00000
20 -8.3541 1.00000
21 -7.6904 1.00000
22 -7.4882 1.00000
23 -7.0007 1.00000
24 -6.9336 1.00000
25 -6.7678 1.00000
26 -6.6827 1.00002
27 -6.2012 0.99998
28 -1.7843 -0.00000
29 -0.4948 0.00000
30 -0.2003 0.00000
31 -0.1279 0.00000
32 0.0349 0.00000
33 0.0657 0.00000
34 0.0923 0.00000
35 0.2253 0.00000
36 0.2684 0.00000
37 0.2752 0.00000
38 0.3213 0.00000
39 0.4196 0.00000
40 0.4429 0.00000
41 0.4442 0.00000
42 0.4604 0.00000
43 0.4761 0.00000
44 0.4969 0.00000
45 0.5314 0.00000
46 0.5683 0.00000
47 0.6301 0.00000
48 0.6350 0.00000
49 0.6677 0.00000
50 0.7023 0.00000
51 0.7187 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
19.646 27.418 -0.005 0.007 0.001 -0.009 0.013 0.001
27.418 38.268 -0.007 0.009 0.001 -0.013 0.017 0.001
-0.005 -0.007 4.355 0.002 -0.001 8.124 0.003 -0.001
0.007 0.009 0.002 4.356 0.000 0.003 8.126 0.001
0.001 0.001 -0.001 0.000 4.357 -0.001 0.001 8.127
-0.009 -0.013 8.124 0.003 -0.001 15.166 0.005 -0.002
0.013 0.017 0.003 8.126 0.001 0.005 15.170 0.002
0.001 0.001 -0.001 0.001 8.127 -0.002 0.002 15.172
pseudopotential strength for first ion, spin component: 2
19.646 27.418 -0.005 0.007 0.001 -0.009 0.013 0.001
27.418 38.268 -0.007 0.009 0.001 -0.013 0.017 0.001
-0.005 -0.007 4.355 0.002 -0.001 8.124 0.003 -0.001
0.007 0.009 0.002 4.356 0.000 0.003 8.126 0.001
0.001 0.001 -0.001 0.000 4.357 -0.001 0.001 8.127
-0.009 -0.013 8.124 0.003 -0.001 15.166 0.005 -0.002
0.013 0.017 0.003 8.126 0.001 0.005 15.170 0.002
0.001 0.001 -0.001 0.001 8.127 -0.002 0.002 15.172
total augmentation occupancy for first ion, spin component: 1
11.299 -5.803 -0.532 1.236 -0.092 0.233 -0.521 0.043
-5.803 3.179 0.420 -0.894 0.071 -0.166 0.348 -0.030
-0.532 0.420 5.029 0.463 -0.008 -1.555 -0.245 0.009
1.236 -0.894 0.463 5.144 0.193 -0.244 -1.598 -0.094
-0.092 0.071 -0.008 0.193 5.667 0.009 -0.095 -1.830
0.233 -0.166 -1.555 -0.244 0.009 0.505 0.109 -0.006
-0.521 0.348 -0.245 -1.598 -0.095 0.109 0.518 0.040
0.043 -0.030 0.009 -0.094 -1.830 -0.006 0.040 0.620
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
------------------------ 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 1233.57148 2191.82059 1269.20076 42.54972 -277.33506 -233.97220
Hartree 1795.36403 2799.91415 2016.36954 16.13813 -231.35353 -200.63449
E(xc) -215.69556 -215.48230 -215.53281 0.24557 -0.10133 0.05499
Local -3588.02738 -5564.35548 -3854.88770 -57.30801 507.57829 433.70082
n-local -87.53075 -93.87068 -94.71875 -1.50283 -2.06005 -2.10383
augment 13.57020 15.45750 15.15580 0.34126 0.46227 0.48046
Kinetic 845.57783 861.67115 860.54223 -1.40761 3.00409 2.48061
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2259965 -3.9009327 -2.9267896 -0.9437759 0.1946849 0.0063482
in kB -0.2972034 -0.5208322 -0.3907697 -0.1260080 0.0259933 0.0008476
external PRESSURE = -0.4029351 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
-----------------------------------------------------------------------------------------------
-.148E+02 -.174E+02 0.484E+02 0.147E+02 0.191E+02 -.499E+02 -.139E+00 -.206E+01 0.135E+01 0.142E-01 0.123E-01 0.105E-01
0.149E+02 -.105E+02 0.158E+03 -.154E+02 0.796E+01 -.157E+03 0.693E+00 0.283E+01 -.139E+01 0.150E-01 0.121E-01 -.757E-03
-.698E+02 -.196E+03 0.699E+02 0.699E+02 0.196E+03 -.702E+02 -.202E+00 -.540E+00 0.167E+00 0.910E-02 0.638E-02 -.788E-02
0.938E+02 0.205E+03 -.844E+02 -.959E+02 -.209E+03 0.886E+02 0.233E+01 0.425E+01 -.424E+01 0.648E-03 0.433E-02 0.406E-03
-.235E+03 0.460E+02 0.427E+02 0.241E+03 -.471E+02 -.459E+02 -.587E+01 0.101E+01 0.310E+01 0.219E-01 -.280E-02 0.170E-01
0.222E+03 -.113E+03 -.534E+01 -.228E+03 0.115E+03 0.337E+01 0.573E+01 -.262E+01 0.186E+01 -.615E-02 0.605E-02 0.198E-01
0.192E+02 0.965E+01 0.840E+02 -.210E+02 -.113E+02 -.893E+02 0.176E+01 0.169E+01 0.511E+01 0.343E-02 0.371E-02 -.200E-03
-.130E+02 -.612E+02 0.531E+02 0.134E+02 0.649E+02 -.573E+02 -.498E+00 -.382E+01 0.413E+01 0.165E-02 -.456E-03 0.755E-03
-.331E+02 -.567E+02 -.392E+02 0.349E+02 0.585E+02 0.443E+02 -.193E+01 -.176E+01 -.508E+01 0.234E-02 0.574E-03 0.114E-02
-.292E+02 0.782E+02 -.198E+02 0.327E+02 -.821E+02 0.206E+02 -.361E+01 0.407E+01 -.898E+00 0.178E-02 0.470E-03 0.656E-03
0.301E+02 0.137E+02 -.737E+02 -.311E+02 -.111E+02 0.787E+02 0.101E+01 -.257E+01 -.493E+01 0.387E-03 0.256E-02 0.206E-02
0.693E+02 0.536E+02 0.127E+02 -.742E+02 -.558E+02 -.146E+02 0.488E+01 0.228E+01 0.176E+01 0.361E-03 0.907E-03 0.839E-03
-.543E+02 0.681E+02 -.296E+01 0.560E+02 -.734E+02 0.354E+01 -.174E+01 0.533E+01 -.536E+00 0.423E-02 0.863E-03 0.273E-02
-.379E+02 -.108E+01 0.699E+02 0.373E+02 0.209E+01 -.751E+02 0.747E+00 -.110E+01 0.535E+01 0.378E-02 0.155E-02 -.982E-03
-.794E+02 -.344E+02 -.202E+02 0.836E+02 0.380E+02 0.222E+02 -.407E+01 -.354E+01 -.192E+01 0.397E-02 0.320E-03 0.254E-02
0.837E+02 0.251E+02 -.726E+01 -.881E+02 -.290E+02 0.762E+01 0.425E+01 0.374E+01 -.250E+00 0.112E-02 0.484E-02 0.341E-02
0.433E+02 -.685E+02 -.397E+02 -.448E+02 0.734E+02 0.430E+02 0.126E+01 -.472E+01 -.312E+01 0.302E-04 -.175E-02 0.102E-02
0.379E+02 -.402E+02 0.592E+02 -.375E+02 0.420E+02 -.647E+02 -.535E+00 -.166E+01 0.536E+01 -.631E-03 0.222E-02 0.339E-02
0.558E+02 0.172E+03 0.221E+03 -.557E+02 -.175E+03 -.257E+03 0.130E-01 0.352E+01 0.355E+02 -.166E-01 0.575E-02 -.149E-01
-.149E+03 0.127E+02 -.231E+03 0.146E+03 -.100E+02 0.267E+03 0.273E+01 -.270E+01 -.364E+02 0.688E-03 -.310E-01 0.262E-01
0.512E+02 -.867E+02 -.265E+03 -.384E+02 0.867E+02 0.301E+03 -.125E+02 -.199E-01 -.355E+02 -.100E-01 0.254E-01 0.257E-01
-----------------------------------------------------------------------------------------------
0.559E+01 -.166E+01 0.305E+02 0.213E-13 -.568E-13 0.568E-13 -.565E+01 0.162E+01 -.306E+02 0.512E-01 0.543E-01 0.933E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24978 10.28770 10.31067 -0.250134 -0.373325 -0.136939
6.45506 11.38644 8.81428 0.178928 0.270124 0.218911
6.98327 12.61671 8.97905 -0.099065 -0.226495 -0.128676
5.09060 7.91959 10.78135 0.243934 -0.013305 -0.020028
8.87470 9.88688 10.36680 -0.281931 -0.045798 -0.161973
4.01466 11.50825 10.91346 0.040922 0.062796 -0.098614
6.11487 11.06775 7.82639 -0.045141 0.044121 -0.102697
7.08119 13.35562 8.17513 -0.008062 -0.144676 -0.068005
7.35020 12.95235 9.95449 -0.053317 -0.007021 0.039836
5.81832 7.10402 10.95756 -0.078977 0.139381 -0.088557
4.89927 8.42808 11.73898 -0.012186 -0.005113 0.061431
4.14611 7.48198 10.43336 -0.033469 -0.006093 -0.157884
9.21135 8.84459 10.47378 -0.020325 -0.013042 0.052689
8.70963 10.10331 9.29182 0.166572 -0.082324 0.164734
9.65237 10.56286 10.73637 0.123496 0.077978 0.106238
3.19708 10.78056 10.96651 -0.154256 -0.150471 0.119909
3.77188 12.39289 11.50125 -0.203940 0.228186 0.209836
4.12894 11.81914 9.86488 -0.101086 0.090257 -0.123351
5.59025 8.84130 9.79102 0.111557 0.205624 0.223486
7.67040 10.10664 11.12222 0.203702 -0.011447 -0.114323
5.23187 10.96866 11.42161 0.272777 -0.039358 0.003976
-----------------------------------------------------------------------------------
total drift: -0.003934 0.012824 -0.014313
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.3774260885 eV
energy without entropy= -116.3890457128 energy(sigma->0) = -116.38129930
d Force = 0.9850027E-02[-0.172E-02, 0.214E-01] d Energy = 0.9509928E-02 0.340E-03
d Force = 0.1030332E+02[ 0.105E+02, 0.102E+02] d Ewald = 0.1030353E+02-0.209E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8202662E-02 (-0.4684909E+00)
number of electron 54.0000038 magnetization -0.0000000
augmentation part 2.4653647 magnetization -0.0000000
free energy = -0.116385628560E+03 energy without entropy= -0.116397250988E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 2) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.6752342E-02 (-0.9665992E-02)
number of electron 54.0000038 magnetization -0.0000000
augmentation part 2.4677669 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0597
1.0597
free energy = -0.116392380901E+03 energy without entropy= -0.116404003297E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.5609331E-03 (-0.3001842E-03)
number of electron 54.0000038 magnetization -0.0000000
augmentation part 2.4665835 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5546
0.9878 2.1215
free energy = -0.116391819968E+03 energy without entropy= -0.116403439397E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5068040E-03 (-0.2108730E-03)
number of electron 54.0000038 magnetization -0.0000000
augmentation part 2.4657999 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4755
2.3315 1.0475 1.0475
free energy = -0.116392326772E+03 energy without entropy= -0.116403945442E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.2849891E-04 (-0.4124763E-04)
number of electron 54.0000038 magnetization -0.0000000
augmentation part 2.4663473 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3859
2.4647 1.1551 1.1551 0.7687
free energy = -0.116392355271E+03 energy without entropy= -0.116403974978E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2822943E-04 (-0.7991515E-05)
number of electron 54.0000038 magnetization -0.0000000
augmentation part 2.4663982 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3196
2.4250 1.1051 1.1051 0.9814 0.9814
free energy = -0.116392383500E+03 energy without entropy= -0.116404003268E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1625006E-04 (-0.1008663E-05)
number of electron 54.0000038 magnetization -0.0000000
augmentation part 2.4663578 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4022
2.5529 1.4642 1.4642 0.8764 1.0276 1.0276
free energy = -0.116392399751E+03 energy without entropy= -0.116404019334E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3588794E-04 (-0.1226462E-05)
number of electron 54.0000038 magnetization -0.0000000
augmentation part 2.4663182 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3817
2.5627 1.6146 1.6146 0.9302 0.9302 1.0098 1.0098
free energy = -0.116392435638E+03 energy without entropy= -0.116404055074E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 9) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1529700E-04 (-0.3215610E-06)
number of electron 54.0000038 magnetization -0.0000000
augmentation part 2.4663401 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3463
2.5507 1.8656 1.1060 1.1060 1.3868 0.9805 0.9805 0.7940
free energy = -0.116392450935E+03 energy without entropy= -0.116404070436E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 10) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1640753E-04 (-0.2739660E-06)
number of electron 54.0000038 magnetization 0.0000000
augmentation part 2.4663629 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3807
2.6076 2.0826 1.0913 1.0913 1.4096 1.4096 0.9235 0.9055 0.9055
free energy = -0.116392467343E+03 energy without entropy= -0.116404086880E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1945211E-04 (-0.7955948E-07)
number of electron 54.0000038 magnetization 0.0000000
augmentation part 2.4663579 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4257
2.8607 2.3760 1.6044 1.6044 1.0935 1.0935 0.9057 0.9057 0.9065 0.9065
free energy = -0.116392486795E+03 energy without entropy= -0.116404106304E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 12) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1704312E-04 (-0.9430090E-07)
number of electron 54.0000038 magnetization 0.0000000
augmentation part 2.4663573 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4743
3.6750 2.5012 1.6187 1.6187 1.0960 1.0960 1.0514 1.0514 0.9232 0.9232
0.6629
free energy = -0.116392503838E+03 energy without entropy= -0.116404123315E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 13) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1035966E-04 (-0.6494854E-07)
number of electron 54.0000038 magnetization 0.0000000
augmentation part 2.4663561 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5540
4.8310 2.5081 1.8060 1.1146 1.1146 1.4302 1.4302 1.1107 0.9089 0.9089
0.8649 0.6195
free energy = -0.116392514198E+03 energy without entropy= -0.116404133652E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5510744E-05 (-0.3450397E-07)
number of electron 54.0000038 magnetization 0.0000000
augmentation part 2.4663561 magnetization -0.0000000
free energy = -0.116392519709E+03 energy without entropy= -0.116404139152E+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 -93.8420 2 -58.5513 3 -58.9381 4 -59.4883 5 -59.5531
6 -59.5110 7 -41.9817 8 -42.1118 9 -42.0459 10 -41.7479
11 -41.8040 12 -41.8189 13 -41.8062 14 -41.8849 15 -41.8273
16 -41.8589 17 -41.8624 18 -41.9067 19 -80.2388 20 -80.2900
21 -80.2594
E-fermi : -6.0362 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 -25.4486 1.00000
2 -24.8216 1.00000
3 -24.6708 1.00000
4 -18.9137 1.00000
5 -17.0197 1.00000
6 -16.6252 1.00000
7 -16.4516 1.00000
8 -14.2368 1.00000
9 -12.8930 1.00000
10 -11.7084 1.00000
11 -11.6003 1.00000
12 -11.4554 1.00000
13 -10.9084 1.00000
14 -10.8026 1.00000
15 -10.6795 1.00000
16 -10.4558 1.00000
17 -10.3420 1.00000
18 -10.2861 1.00000
19 -9.7313 1.00000
20 -8.3414 1.00000
21 -7.6863 1.00000
22 -7.4983 1.00000
23 -7.0191 1.00000
24 -6.9292 1.00000
25 -6.7771 1.00000
26 -6.6858 1.00002
27 -6.2046 0.99998
28 -1.7061 -0.00000
29 -0.4933 0.00000
30 -0.1869 0.00000
31 -0.1303 0.00000
32 0.0491 0.00000
33 0.0697 0.00000
34 0.1160 0.00000
35 0.2422 0.00000
36 0.2905 0.00000
37 0.2949 0.00000
38 0.3344 0.00000
39 0.4396 0.00000
40 0.4593 0.00000
41 0.4643 0.00000
42 0.4751 0.00000
43 0.4964 0.00000
44 0.5233 0.00000
45 0.5536 0.00000
46 0.5889 0.00000
47 0.6521 0.00000
48 0.6721 0.00000
49 0.6946 0.00000
50 0.7198 0.00000
51 0.7322 0.00000
52 0.7922 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4486 1.00000
2 -24.8216 1.00000
3 -24.6708 1.00000
4 -18.9137 1.00000
5 -17.0197 1.00000
6 -16.6252 1.00000
7 -16.4516 1.00000
8 -14.2368 1.00000
9 -12.8930 1.00000
10 -11.7084 1.00000
11 -11.6003 1.00000
12 -11.4554 1.00000
13 -10.9084 1.00000
14 -10.8026 1.00000
15 -10.6795 1.00000
16 -10.4558 1.00000
17 -10.3420 1.00000
18 -10.2861 1.00000
19 -9.7313 1.00000
20 -8.3414 1.00000
21 -7.6863 1.00000
22 -7.4983 1.00000
23 -7.0191 1.00000
24 -6.9292 1.00000
25 -6.7771 1.00000
26 -6.6858 1.00002
27 -6.2046 0.99998
28 -1.7061 -0.00000
29 -0.4933 0.00000
30 -0.1869 0.00000
31 -0.1303 0.00000
32 0.0491 0.00000
33 0.0697 0.00000
34 0.1161 0.00000
35 0.2422 0.00000
36 0.2905 0.00000
37 0.2949 0.00000
38 0.3344 0.00000
39 0.4396 0.00000
40 0.4593 0.00000
41 0.4643 0.00000
42 0.4751 0.00000
43 0.4964 0.00000
44 0.5233 0.00000
45 0.5536 0.00000
46 0.5889 0.00000
47 0.6521 0.00000
48 0.6721 0.00000
49 0.6946 0.00000
50 0.7198 0.00000
51 0.7322 0.00000
52 0.7923 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.646 27.417 -0.005 0.007 0.000 -0.010 0.013 0.000
27.417 38.267 -0.007 0.010 0.000 -0.014 0.018 0.000
-0.005 -0.007 4.355 0.002 -0.001 8.124 0.003 -0.001
0.007 0.010 0.002 4.356 0.000 0.003 8.126 0.001
0.000 0.000 -0.001 0.000 4.356 -0.001 0.001 8.127
-0.010 -0.014 8.124 0.003 -0.001 15.166 0.005 -0.002
0.013 0.018 0.003 8.126 0.001 0.005 15.170 0.002
0.000 0.000 -0.001 0.001 8.127 -0.002 0.002 15.172
pseudopotential strength for first ion, spin component: 2
19.646 27.417 -0.005 0.007 0.000 -0.010 0.013 0.000
27.417 38.267 -0.007 0.010 0.000 -0.014 0.018 0.000
-0.005 -0.007 4.355 0.002 -0.001 8.124 0.003 -0.001
0.007 0.010 0.002 4.356 0.000 0.003 8.126 0.001
0.000 0.000 -0.001 0.000 4.356 -0.001 0.001 8.127
-0.010 -0.014 8.124 0.003 -0.001 15.166 0.005 -0.002
0.013 0.018 0.003 8.126 0.001 0.005 15.170 0.002
0.000 0.000 -0.001 0.001 8.127 -0.002 0.002 15.172
total augmentation occupancy for first ion, spin component: 1
11.334 -5.824 -0.554 1.212 -0.145 0.241 -0.510 0.064
-5.824 3.190 0.433 -0.878 0.103 -0.171 0.341 -0.043
-0.554 0.433 5.068 0.498 -0.010 -1.569 -0.258 0.011
1.212 -0.878 0.498 5.143 0.170 -0.257 -1.599 -0.087
-0.145 0.103 -0.010 0.170 5.671 0.010 -0.087 -1.832
0.241 -0.171 -1.569 -0.257 0.010 0.510 0.113 -0.006
-0.510 0.341 -0.258 -1.599 -0.087 0.113 0.519 0.037
0.064 -0.043 0.011 -0.087 -1.832 -0.006 0.037 0.620
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
------------------------ 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 1231.85487 2190.68778 1268.10144 40.85760 -278.03711 -235.12592
Hartree 1794.49316 2796.98854 2016.28505 14.06327 -231.57180 -200.19448
E(xc) -215.67321 -215.46307 -215.50176 0.24872 -0.10961 0.05381
Local -3585.70118 -5559.87358 -3853.94150 -53.33513 508.22321 434.16767
n-local -87.44298 -93.69240 -94.68724 -1.49678 -1.97562 -2.11907
augment 13.56729 15.44107 15.16679 0.33868 0.46360 0.47915
Kinetic 845.38285 861.70732 860.29952 -1.30102 3.24980 2.51894
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5750571 -3.2601923 -3.3335560 -0.6246562 0.2424593 -0.2199130
in kB -0.3438082 -0.4352839 -0.4450790 -0.0834008 0.0323719 -0.0293616
external PRESSURE = -0.4080570 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
-----------------------------------------------------------------------------------------------
-.155E+02 -.184E+02 0.470E+02 0.153E+02 0.201E+02 -.486E+02 0.906E-01 -.196E+01 0.141E+01 0.297E-03 0.198E-03 0.410E-04
0.144E+02 -.867E+01 0.156E+03 -.151E+02 0.561E+01 -.155E+03 0.498E+00 0.267E+01 -.169E+01 0.922E-04 0.511E-04 0.782E-04
-.700E+02 -.197E+03 0.702E+02 0.703E+02 0.198E+03 -.703E+02 -.237E-01 -.268E+00 0.242E+00 -.226E-04 -.168E-03 0.100E-03
0.935E+02 0.205E+03 -.841E+02 -.956E+02 -.210E+03 0.883E+02 0.223E+01 0.432E+01 -.425E+01 -.567E-04 -.276E-04 0.205E-03
-.236E+03 0.450E+02 0.428E+02 0.242E+03 -.461E+02 -.460E+02 -.579E+01 0.100E+01 0.325E+01 -.100E-03 0.657E-04 0.157E-03
0.221E+03 -.113E+03 -.582E+01 -.226E+03 0.115E+03 0.392E+01 0.574E+01 -.263E+01 0.198E+01 -.124E-03 0.132E-03 0.650E-04
0.191E+02 0.951E+01 0.836E+02 -.208E+02 -.111E+02 -.884E+02 0.172E+01 0.162E+01 0.498E+01 0.277E-04 0.239E-04 0.921E-04
-.129E+02 -.605E+02 0.539E+02 0.134E+02 0.640E+02 -.581E+02 -.498E+00 -.373E+01 0.417E+01 -.938E-05 -.483E-04 0.604E-04
-.329E+02 -.573E+02 -.386E+02 0.347E+02 0.591E+02 0.434E+02 -.191E+01 -.186E+01 -.494E+01 -.113E-04 -.375E-04 0.122E-05
-.296E+02 0.783E+02 -.194E+02 0.333E+02 -.823E+02 0.202E+02 -.368E+01 0.409E+01 -.867E+00 0.265E-04 -.141E-04 0.482E-04
0.301E+02 0.140E+02 -.737E+02 -.311E+02 -.115E+02 0.786E+02 0.101E+01 -.253E+01 -.492E+01 -.140E-04 0.160E-04 0.774E-04
0.691E+02 0.538E+02 0.127E+02 -.739E+02 -.561E+02 -.146E+02 0.485E+01 0.229E+01 0.176E+01 -.512E-04 -.261E-05 0.281E-04
-.543E+02 0.680E+02 -.354E+01 0.560E+02 -.733E+02 0.413E+01 -.173E+01 0.530E+01 -.605E+00 0.105E-04 0.378E-04 0.255E-04
-.380E+02 -.132E+01 0.700E+02 0.374E+02 0.237E+01 -.753E+02 0.747E+00 -.113E+01 0.541E+01 0.668E-06 0.132E-04 0.562E-04
-.790E+02 -.341E+02 -.204E+02 0.830E+02 0.375E+02 0.224E+02 -.402E+01 -.345E+01 -.192E+01 -.165E-04 -.189E-04 0.107E-04
0.834E+02 0.253E+02 -.792E+01 -.877E+02 -.292E+02 0.831E+01 0.423E+01 0.376E+01 -.311E+00 -.904E-04 -.175E-05 0.376E-04
0.433E+02 -.677E+02 -.400E+02 -.447E+02 0.725E+02 0.432E+02 0.128E+01 -.463E+01 -.314E+01 -.550E-04 0.713E-04 0.742E-04
0.379E+02 -.401E+02 0.591E+02 -.375E+02 0.419E+02 -.646E+02 -.532E+00 -.165E+01 0.538E+01 -.607E-05 0.289E-04 -.229E-04
0.581E+02 0.170E+03 0.223E+03 -.584E+02 -.173E+03 -.259E+03 0.371E+00 0.342E+01 0.357E+02 0.232E-04 0.362E-03 -.906E-04
-.148E+03 0.146E+02 -.230E+03 0.145E+03 -.124E+02 0.266E+03 0.288E+01 -.221E+01 -.362E+02 0.255E-03 -.563E-04 0.498E-04
0.512E+02 -.881E+02 -.265E+03 -.388E+02 0.885E+02 0.300E+03 -.123E+02 -.322E+00 -.354E+02 0.193E-03 0.195E-03 0.153E-03
-----------------------------------------------------------------------------------------------
0.485E+01 -.209E+01 0.299E+02 -.853E-13 -.114E-12 0.568E-13 -.484E+01 0.209E+01 -.299E+02 0.367E-03 0.820E-03 0.125E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24615 10.28581 10.31511 -0.059547 -0.254156 -0.193039
6.46288 11.39175 8.82363 -0.225953 -0.390310 -0.187236
6.98021 12.61519 8.96769 0.258387 0.484983 0.093922
5.09348 7.92209 10.77490 0.119725 0.034526 -0.041432
8.87658 9.88081 10.36982 -0.114694 -0.042044 0.051413
4.00810 11.51080 10.91812 0.113014 0.045703 0.085375
6.11814 11.07245 7.82695 0.044452 0.064560 0.168040
7.07816 13.34182 8.15029 -0.025147 -0.173551 -0.027950
7.35113 12.97730 9.93817 -0.107717 -0.077865 -0.087447
5.82565 7.11346 10.94318 -0.022829 0.066068 -0.060152
4.90098 8.42720 11.73602 -0.001272 -0.028529 0.014894
4.14941 7.47966 10.42664 0.009479 0.013671 -0.129159
9.21326 8.83840 10.48754 -0.011779 0.016754 -0.017775
8.71493 10.09917 9.29886 0.162504 -0.080577 0.052375
9.66003 10.55601 10.74665 -0.028999 -0.003909 0.043133
3.19392 10.77855 10.98129 -0.118014 -0.128496 0.078965
3.76028 12.39283 11.51636 -0.126633 0.119816 0.096824
4.12054 11.82017 9.86909 -0.114356 0.100142 -0.098965
5.58358 8.84938 9.78414 0.081581 0.142784 0.243537
7.67095 10.09219 11.12192 0.083073 0.033095 -0.090594
5.23341 10.97032 11.42463 0.084725 0.057334 0.005269
-----------------------------------------------------------------------------------
total drift: 0.009175 0.002816 -0.013510
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.3925197086 eV
energy without entropy= -116.4041391520 energy(sigma->0) = -116.39639286
d Force = 0.1474003E-01[ 0.316E-02, 0.263E-01] d Energy = 0.1509362E-01-0.354E-03
d Force = 0.3948918E+01[ 0.403E+01, 0.387E+01] d Ewald = 0.3948758E+01 0.160E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.015094 1 .order -0.014740 -0.026323 -0.003158
(g-gl).g = 0.648E-01 g.g = 0.631E-01 gl.gl = 0.710E-01
g(Force) = 0.631E-01 g(Stress)= 0.000E+00 ortho =-0.333E-02
gamma = 0.91266
trial = 0.43833
opt step = 0.49250 (harmonic = 0.49808) maximal distance =0.02803345
next E = -116.392715 (d E = -0.01529)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1224176E-03 (-0.7146713E-02)
number of electron 54.0000037 magnetization 0.0000000
augmentation part 2.4661790 magnetization 0.0000000
free energy = -0.116392636615E+03 energy without entropy= -0.116404256537E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.9570869E-04 (-0.1452960E-03)
number of electron 54.0000037 magnetization 0.0000000
augmentation part 2.4664039 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0712
1.0712
free energy = -0.116392732324E+03 energy without entropy= -0.116404352260E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.5332528E-05 (-0.4425857E-05)
number of electron 54.0000037 magnetization 0.0000000
augmentation part 2.4664039 magnetization 0.0000000
free energy = -0.116392726992E+03 energy without entropy= -0.116404346597E+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 -93.8423 2 -58.5485 3 -58.9342 4 -59.4888 5 -59.5531
6 -59.5145 7 -41.9670 8 -42.1091 9 -42.0352 10 -41.7516
11 -41.8022 12 -41.8170 13 -41.8057 14 -41.8878 15 -41.8201
16 -41.8601 17 -41.8606 18 -41.9084 19 -80.2413 20 -80.2877
21 -80.2601
E-fermi : -6.0366 XC(G=0): -0.2562 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4474 1.00000
2 -24.8194 1.00000
3 -24.6719 1.00000
4 -18.9189 1.00000
5 -17.0193 1.00000
6 -16.6260 1.00000
7 -16.4513 1.00000
8 -14.2288 1.00000
9 -12.8904 1.00000
10 -11.7080 1.00000
11 -11.5995 1.00000
12 -11.4537 1.00000
13 -10.9088 1.00000
14 -10.8039 1.00000
15 -10.6765 1.00000
16 -10.4557 1.00000
17 -10.3428 1.00000
18 -10.2857 1.00000
19 -9.7284 1.00000
20 -8.3400 1.00000
21 -7.6859 1.00000
22 -7.4995 1.00000
23 -7.0225 1.00000
24 -6.9285 1.00000
25 -6.7783 1.00000
26 -6.6859 1.00002
27 -6.2049 0.99998
28 -1.6970 -0.00000
29 -0.4940 0.00000
30 -0.1865 0.00000
31 -0.1313 0.00000
32 0.0497 0.00000
33 0.0687 0.00000
34 0.1154 0.00000
35 0.2427 0.00000
36 0.2924 0.00000
37 0.2951 0.00000
38 0.3366 0.00000
39 0.4396 0.00000
40 0.4606 0.00000
41 0.4661 0.00000
42 0.4765 0.00000
43 0.4971 0.00000
44 0.5239 0.00000
45 0.5541 0.00000
46 0.5903 0.00000
47 0.6517 0.00000
48 0.6730 0.00000
49 0.6956 0.00000
50 0.7205 0.00000
51 0.7314 0.00000
52 0.7934 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4474 1.00000
2 -24.8194 1.00000
3 -24.6719 1.00000
4 -18.9189 1.00000
5 -17.0193 1.00000
6 -16.6260 1.00000
7 -16.4513 1.00000
8 -14.2288 1.00000
9 -12.8904 1.00000
10 -11.7080 1.00000
11 -11.5995 1.00000
12 -11.4537 1.00000
13 -10.9088 1.00000
14 -10.8039 1.00000
15 -10.6765 1.00000
16 -10.4557 1.00000
17 -10.3428 1.00000
18 -10.2857 1.00000
19 -9.7284 1.00000
20 -8.3400 1.00000
21 -7.6859 1.00000
22 -7.4995 1.00000
23 -7.0225 1.00000
24 -6.9285 1.00000
25 -6.7783 1.00000
26 -6.6859 1.00002
27 -6.2049 0.99998
28 -1.6970 -0.00000
29 -0.4940 0.00000
30 -0.1865 0.00000
31 -0.1313 0.00000
32 0.0497 0.00000
33 0.0687 0.00000
34 0.1154 0.00000
35 0.2427 0.00000
36 0.2924 0.00000
37 0.2950 0.00000
38 0.3366 0.00000
39 0.4396 0.00000
40 0.4606 0.00000
41 0.4661 0.00000
42 0.4765 0.00000
43 0.4971 0.00000
44 0.5239 0.00000
45 0.5541 0.00000
46 0.5903 0.00000
47 0.6517 0.00000
48 0.6729 0.00000
49 0.6956 0.00000
50 0.7205 0.00000
51 0.7314 0.00000
52 0.7934 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.646 27.417 -0.005 0.007 0.000 -0.010 0.013 0.000
27.417 38.268 -0.007 0.010 0.000 -0.014 0.018 0.000
-0.005 -0.007 4.355 0.002 -0.001 8.124 0.003 -0.001
0.007 0.010 0.002 4.356 0.000 0.003 8.126 0.001
0.000 0.000 -0.001 0.000 4.356 -0.001 0.001 8.127
-0.010 -0.014 8.124 0.003 -0.001 15.166 0.005 -0.002
0.013 0.018 0.003 8.126 0.001 0.005 15.170 0.002
0.000 0.000 -0.001 0.001 8.127 -0.002 0.002 15.172
pseudopotential strength for first ion, spin component: 2
19.646 27.417 -0.005 0.007 0.000 -0.010 0.013 0.000
27.417 38.268 -0.007 0.010 0.000 -0.014 0.018 0.000
-0.005 -0.007 4.355 0.002 -0.001 8.124 0.003 -0.001
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total augmentation occupancy for first ion, spin component: 1
11.336 -5.826 -0.557 1.208 -0.152 0.243 -0.509 0.067
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1.208 -0.876 0.502 5.142 0.167 -0.258 -1.599 -0.086
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0.243 -0.172 -1.570 -0.258 0.010 0.511 0.114 -0.006
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total augmentation occupancy for first ion, spin component: 2
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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 1231.63417 2190.54421 1267.96609 40.64279 -278.13152 -235.26799
Hartree 1794.37532 2796.62415 2016.27651 13.80371 -231.59815 -200.13692
E(xc) -215.67089 -215.46121 -215.49822 0.24911 -0.11070 0.05365
Local -3585.39068 -5559.31341 -3853.82557 -52.83801 508.30900 434.22226
n-local -87.43008 -93.66894 -94.68361 -1.49770 -1.96369 -2.12094
augment 13.56716 15.43931 15.16823 0.33824 0.46385 0.47901
Kinetic 845.36127 861.70566 860.27044 -1.28999 3.28338 2.52471
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6095780 -3.1860871 -3.3819832 -0.5918446 0.2521805 -0.2462217
in kB -0.3484172 -0.4253897 -0.4515447 -0.0790200 0.0336698 -0.0328742
external PRESSURE = -0.4084506 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
-----------------------------------------------------------------------------------------------
-.155E+02 -.185E+02 0.468E+02 0.154E+02 0.203E+02 -.484E+02 0.117E+00 -.195E+01 0.142E+01 -.577E-03 0.118E-02 0.392E-02
0.144E+02 -.843E+01 0.156E+03 -.151E+02 0.532E+01 -.154E+03 0.472E+00 0.265E+01 -.173E+01 -.697E-02 -.727E-02 -.215E-02
-.700E+02 -.198E+03 0.702E+02 0.703E+02 0.198E+03 -.704E+02 -.139E-02 -.234E+00 0.250E+00 0.280E-02 0.561E-02 0.116E-01
0.935E+02 0.205E+03 -.841E+02 -.956E+02 -.210E+03 0.883E+02 0.222E+01 0.433E+01 -.425E+01 -.680E-02 -.200E-02 0.101E-01
-.236E+03 0.449E+02 0.428E+02 0.242E+03 -.460E+02 -.460E+02 -.578E+01 0.999E+00 0.327E+01 -.267E-02 0.906E-02 -.392E-02
0.220E+03 -.113E+03 -.587E+01 -.226E+03 0.115E+03 0.399E+01 0.574E+01 -.263E+01 0.199E+01 0.407E-02 0.743E-03 -.601E-02
0.191E+02 0.949E+01 0.836E+02 -.208E+02 -.110E+02 -.884E+02 0.172E+01 0.161E+01 0.496E+01 -.888E-03 -.473E-03 0.496E-03
-.129E+02 -.604E+02 0.540E+02 0.134E+02 0.639E+02 -.582E+02 -.499E+00 -.372E+01 0.417E+01 0.219E-03 0.132E-02 0.262E-02
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0.691E+02 0.538E+02 0.127E+02 -.739E+02 -.561E+02 -.146E+02 0.485E+01 0.229E+01 0.176E+01 0.182E-03 0.276E-03 0.229E-02
-.543E+02 0.680E+02 -.362E+01 0.560E+02 -.733E+02 0.420E+01 -.173E+01 0.530E+01 -.613E+00 -.380E-03 0.443E-04 -.154E-02
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0.834E+02 0.253E+02 -.800E+01 -.877E+02 -.292E+02 0.839E+01 0.422E+01 0.376E+01 -.319E+00 0.345E-03 -.317E-03 -.178E-02
0.433E+02 -.676E+02 -.400E+02 -.447E+02 0.724E+02 0.432E+02 0.128E+01 -.462E+01 -.314E+01 0.118E-02 0.151E-04 -.177E-02
0.379E+02 -.401E+02 0.591E+02 -.375E+02 0.418E+02 -.645E+02 -.532E+00 -.165E+01 0.538E+01 0.556E-03 -.444E-03 0.239E-03
0.584E+02 0.170E+03 0.223E+03 -.588E+02 -.173E+03 -.259E+03 0.414E+00 0.341E+01 0.358E+02 0.104E-01 -.246E-01 0.193E-01
-.148E+03 0.148E+02 -.230E+03 0.145E+03 -.127E+02 0.266E+03 0.290E+01 -.216E+01 -.362E+02 -.925E-02 0.393E-01 0.240E-02
0.512E+02 -.883E+02 -.265E+03 -.388E+02 0.887E+02 0.300E+03 -.123E+02 -.359E+00 -.354E+02 -.843E-02 -.421E-02 -.506E-02
-----------------------------------------------------------------------------------------------
0.477E+01 -.216E+01 0.298E+02 0.711E-14 -.142E-13 -.568E-13 -.474E+01 0.215E+01 -.298E+02 -.212E-01 0.162E-01 0.317E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24571 10.28557 10.31566 -0.038037 -0.239552 -0.198433
6.46385 11.39241 8.82478 -0.275862 -0.473414 -0.235214
6.97983 12.61500 8.96629 0.303071 0.574115 0.120669
5.09384 7.92240 10.77410 0.105686 0.039499 -0.044756
8.87682 9.88005 10.37019 -0.094272 -0.042256 0.078183
4.00729 11.51111 10.91869 0.122042 0.043075 0.107559
6.11855 11.07303 7.82702 0.054901 0.065781 0.199607
7.07779 13.34011 8.14722 -0.027249 -0.177500 -0.022325
7.35124 12.98038 9.93616 -0.114362 -0.087414 -0.102949
5.82656 7.11462 10.94140 -0.015832 0.057365 -0.056980
4.90119 8.42709 11.73565 0.000095 -0.031013 0.009743
4.14981 7.47937 10.42581 0.014275 0.015651 -0.126341
9.21350 8.83763 10.48924 -0.010933 0.020782 -0.026835
8.71559 10.09866 9.29973 0.162272 -0.080676 0.038668
9.66098 10.55516 10.74793 -0.047153 -0.013735 0.035197
3.19353 10.77830 10.98311 -0.113709 -0.126207 0.073604
3.75884 12.39282 11.51823 -0.116976 0.107274 0.083036
4.11951 11.82030 9.86961 -0.115777 0.101355 -0.096798
5.58276 8.85038 9.78329 0.078708 0.135881 0.247084
7.67102 10.09041 11.12188 0.067343 0.041934 -0.087880
5.23361 10.97052 11.42500 0.061769 0.069054 0.005163
-----------------------------------------------------------------------------------
total drift: 0.009392 0.005502 -0.011753
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.3927269917 eV
energy without entropy= -116.4043465969 energy(sigma->0) = -116.39660019
d Force = 0.2097711E-03[ 0.293E-04, 0.390E-03] d Energy = 0.2072831E-03 0.249E-05
d Force = 0.4996545E+00[ 0.501E+00, 0.498E+00] d Ewald = 0.4996542E+00 0.293E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5173784E-02 (-0.4501305E+00)
number of electron 54.0000024 magnetization 0.0000000
augmentation part 2.4650457 magnetization 0.0000000
free energy = -0.116397906108E+03 energy without entropy= -0.116409530877E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7121295E-02 (-0.1015435E-01)
number of electron 54.0000024 magnetization 0.0000000
augmentation part 2.4676445 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0193
1.0193
free energy = -0.116405027404E+03 energy without entropy= -0.116416652115E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.7988872E-03 (-0.3969378E-03)
number of electron 54.0000024 magnetization 0.0000000
augmentation part 2.4663210 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5333
0.9646 2.1020
free energy = -0.116404228517E+03 energy without entropy= -0.116415849268E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2874955E-03 (-0.2968996E-03)
number of electron 54.0000024 magnetization 0.0000000
augmentation part 2.4659024 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3968
2.1374 1.0264 1.0264
free energy = -0.116404516012E+03 energy without entropy= -0.116416136244E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 5) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) : 0.5103151E-04 (-0.6310628E-04)
number of electron 54.0000024 magnetization 0.0000000
augmentation part 2.4664572 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3871
2.4596 1.1621 1.1621 0.7646
free energy = -0.116404464981E+03 energy without entropy= -0.116416086789E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1320610E-04 (-0.1850086E-04)
number of electron 54.0000024 magnetization 0.0000000
augmentation part 2.4663943 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3081
2.3663 1.0716 1.0716 1.0156 1.0156
free energy = -0.116404478187E+03 energy without entropy= -0.116416100343E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 7) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1712233E-06 (-0.2563225E-05)
number of electron 54.0000024 magnetization 0.0000000
augmentation part 2.4663943 magnetization 0.0000000
free energy = -0.116404478358E+03 energy without entropy= -0.116416100367E+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 -93.8369 2 -58.5381 3 -58.9258 4 -59.5268 5 -59.5299
6 -59.5435 7 -41.9889 8 -42.1562 9 -42.0901 10 -41.8246
11 -41.8139 12 -41.8075 13 -41.7701 14 -41.8970 15 -41.7343
16 -41.8027 17 -41.8177 18 -41.8911 19 -80.3121 20 -80.2705
21 -80.2515
E-fermi : -6.0395 XC(G=0): -0.2682 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4687 1.00000
2 -24.8183 1.00000
3 -24.7320 1.00000
4 -18.8408 1.00000
5 -17.0014 1.00000
6 -16.6624 1.00000
7 -16.4171 1.00000
8 -14.2596 1.00000
9 -12.8948 1.00000
10 -11.7380 1.00000
11 -11.5951 1.00000
12 -11.4553 1.00000
13 -10.9035 1.00000
14 -10.8089 1.00000
15 -10.6532 1.00000
16 -10.4684 1.00000
17 -10.3545 1.00000
18 -10.2716 1.00000
19 -9.6945 1.00000
20 -8.3739 1.00000
21 -7.7121 1.00000
22 -7.5049 1.00000
23 -6.9675 1.00000
24 -6.9252 1.00000
25 -6.7961 1.00000
26 -6.6846 1.00003
27 -6.2078 0.99997
28 -1.7473 -0.00000
29 -0.4976 0.00000
30 -0.1837 0.00000
31 -0.1306 0.00000
32 0.0426 0.00000
33 0.0702 0.00000
34 0.1086 0.00000
35 0.2473 0.00000
36 0.2695 0.00000
37 0.2854 0.00000
38 0.3358 0.00000
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40 0.4477 0.00000
41 0.4575 0.00000
42 0.4636 0.00000
43 0.4831 0.00000
44 0.5095 0.00000
45 0.5344 0.00000
46 0.5741 0.00000
47 0.6342 0.00000
48 0.6502 0.00000
49 0.6907 0.00000
50 0.7062 0.00000
51 0.7111 0.00000
52 0.7838 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 -24.8183 1.00000
3 -24.7320 1.00000
4 -18.8408 1.00000
5 -17.0014 1.00000
6 -16.6624 1.00000
7 -16.4171 1.00000
8 -14.2596 1.00000
9 -12.8948 1.00000
10 -11.7380 1.00000
11 -11.5951 1.00000
12 -11.4553 1.00000
13 -10.9035 1.00000
14 -10.8089 1.00000
15 -10.6532 1.00000
16 -10.4684 1.00000
17 -10.3545 1.00000
18 -10.2716 1.00000
19 -9.6945 1.00000
20 -8.3739 1.00000
21 -7.7121 1.00000
22 -7.5049 1.00000
23 -6.9675 1.00000
24 -6.9252 1.00000
25 -6.7961 1.00000
26 -6.6846 1.00003
27 -6.2078 0.99997
28 -1.7473 -0.00000
29 -0.4976 0.00000
30 -0.1837 0.00000
31 -0.1306 0.00000
32 0.0426 0.00000
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35 0.2473 0.00000
36 0.2695 0.00000
37 0.2854 0.00000
38 0.3358 0.00000
39 0.4269 0.00000
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47 0.6341 0.00000
48 0.6502 0.00000
49 0.6907 0.00000
50 0.7062 0.00000
51 0.7111 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
19.646 27.418 -0.006 0.007 -0.000 -0.011 0.014 -0.000
27.418 38.268 -0.008 0.010 -0.000 -0.016 0.019 -0.001
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0.007 0.010 0.002 4.356 0.000 0.003 8.127 0.001
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0.014 0.019 0.003 8.127 0.001 0.006 15.171 0.002
-0.000 -0.001 -0.001 0.001 8.127 -0.001 0.002 15.172
pseudopotential strength for first ion, spin component: 2
19.646 27.418 -0.006 0.007 -0.000 -0.011 0.014 -0.000
27.418 38.268 -0.008 0.010 -0.000 -0.016 0.019 -0.001
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total augmentation occupancy for first ion, spin component: 1
11.431 -5.882 -0.679 1.096 -0.241 0.291 -0.464 0.102
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-0.679 0.508 5.207 0.553 0.055 -1.620 -0.278 -0.014
1.096 -0.808 0.553 5.144 0.175 -0.278 -1.602 -0.090
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0.291 -0.201 -1.620 -0.278 -0.014 0.529 0.121 0.003
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0.102 -0.066 -0.014 -0.090 -1.825 0.003 0.038 0.617
total augmentation occupancy for first ion, spin component: 2
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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 1229.54782 2188.48319 1268.40900 38.28093 -277.80408 -235.65535
Hartree 1793.73199 2794.48348 2015.28393 11.82679 -230.99811 -199.74035
E(xc) -215.62260 -215.43914 -215.44816 0.23988 -0.12055 0.04624
Local -3582.85379 -5555.71247 -3852.70571 -48.97092 507.04025 434.09111
n-local -87.43188 -93.30686 -94.79670 -1.34224 -1.85031 -2.08406
augment 13.59331 15.45129 15.21212 0.33829 0.46169 0.46990
Kinetic 844.94046 861.48674 859.97746 -1.12796 3.44338 2.53371
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1505318 -3.6096221 -3.1239220 -0.7552378 0.1722602 -0.3387948
in kB -0.4206425 -0.4819379 -0.4170897 -0.1008354 0.0229993 -0.0452341
external PRESSURE = -0.4398901 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
-----------------------------------------------------------------------------------------------
-.166E+02 -.207E+02 0.451E+02 0.164E+02 0.223E+02 -.469E+02 0.503E+00 -.143E+01 0.183E+01 -.730E-02 -.965E-02 -.749E-03
0.126E+02 -.104E+02 0.154E+03 -.131E+02 0.775E+01 -.152E+03 0.553E+00 0.293E+01 -.181E+01 -.583E-02 -.747E-02 -.269E-02
-.690E+02 -.195E+03 0.700E+02 0.690E+02 0.195E+03 -.702E+02 -.132E+00 -.572E+00 0.152E+00 -.225E-02 0.235E-02 -.532E-02
0.937E+02 0.207E+03 -.839E+02 -.960E+02 -.211E+03 0.881E+02 0.209E+01 0.446E+01 -.429E+01 -.748E-03 -.765E-02 -.154E-02
-.237E+03 0.442E+02 0.430E+02 0.243E+03 -.452E+02 -.462E+02 -.566E+01 0.101E+01 0.339E+01 -.731E-02 -.719E-02 0.113E-02
0.219E+03 -.113E+03 -.648E+01 -.225E+03 0.115E+03 0.462E+01 0.564E+01 -.268E+01 0.205E+01 -.350E-02 -.642E-02 0.192E-02
0.191E+02 0.914E+01 0.838E+02 -.208E+02 -.107E+02 -.888E+02 0.173E+01 0.157E+01 0.505E+01 -.105E-02 -.141E-02 -.180E-03
-.127E+02 -.594E+02 0.553E+02 0.131E+02 0.631E+02 -.598E+02 -.471E+00 -.366E+01 0.437E+01 -.480E-03 -.393E-04 -.230E-03
-.326E+02 -.577E+02 -.384E+02 0.345E+02 0.596E+02 0.435E+02 -.192E+01 -.197E+01 -.500E+01 -.727E-03 0.144E-03 -.409E-03
-.301E+02 0.786E+02 -.189E+02 0.339E+02 -.828E+02 0.197E+02 -.377E+01 0.414E+01 -.840E+00 -.127E-02 -.654E-03 -.632E-03
0.302E+02 0.144E+02 -.737E+02 -.312E+02 -.120E+02 0.785E+02 0.103E+01 -.248E+01 -.491E+01 -.537E-03 -.133E-02 -.287E-03
0.688E+02 0.540E+02 0.128E+02 -.734E+02 -.562E+02 -.147E+02 0.479E+01 0.228E+01 0.174E+01 0.224E-03 -.977E-03 -.313E-03
-.544E+02 0.680E+02 -.409E+01 0.561E+02 -.733E+02 0.468E+01 -.173E+01 0.528E+01 -.664E+00 -.193E-02 -.130E-02 -.159E-04
-.383E+02 -.159E+01 0.700E+02 0.378E+02 0.268E+01 -.756E+02 0.712E+00 -.116E+01 0.547E+01 -.166E-02 -.154E-02 -.242E-03
-.787E+02 -.337E+02 -.207E+02 0.825E+02 0.369E+02 0.225E+02 -.395E+01 -.335E+01 -.190E+01 -.632E-03 -.650E-03 0.347E-03
0.828E+02 0.253E+02 -.859E+01 -.868E+02 -.289E+02 0.898E+01 0.412E+01 0.370E+01 -.364E+00 -.557E-03 -.186E-02 0.719E-04
0.433E+02 -.668E+02 -.401E+02 -.447E+02 0.712E+02 0.432E+02 0.131E+01 -.450E+01 -.312E+01 -.972E-03 -.464E-03 0.540E-03
0.381E+02 -.399E+02 0.587E+02 -.377E+02 0.416E+02 -.640E+02 -.492E+00 -.162E+01 0.534E+01 -.796E-03 -.122E-02 -.663E-03
0.612E+02 0.169E+03 0.225E+03 -.621E+02 -.173E+03 -.260E+03 0.865E+00 0.332E+01 0.359E+02 -.647E-02 -.725E-02 -.144E-02
-.146E+03 0.157E+02 -.229E+03 0.142E+03 -.137E+02 0.265E+03 0.328E+01 -.196E+01 -.361E+02 -.870E-02 -.207E-01 -.213E-02
0.503E+02 -.901E+02 -.264E+03 -.379E+02 0.908E+02 0.299E+03 -.124E+02 -.628E+00 -.352E+02 -.536E-02 -.122E-01 0.205E-02
-----------------------------------------------------------------------------------------------
0.402E+01 -.262E+01 0.288E+02 0.711E-13 -.142E-13 -.568E-13 -.395E+01 0.270E+01 -.288E+02 -.579E-01 -.875E-01 -.108E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24146 10.27863 10.31560 0.212634 0.145309 -0.043730
6.46532 11.38727 8.82858 0.037325 0.293692 -0.074963
6.98345 12.62589 8.95813 -0.080082 -0.355355 0.033555
5.09883 7.92561 10.76703 -0.162420 0.065640 -0.014405
8.87657 9.87339 10.37473 0.181468 -0.007138 0.227647
4.00371 11.51445 10.92541 0.001090 -0.021264 0.189655
6.12282 11.07889 7.83183 0.012428 -0.026821 0.070316
7.07434 13.32324 8.12323 0.002806 -0.004287 -0.132074
7.34967 13.00212 9.91850 -0.039802 -0.017778 0.046134
5.83316 7.12478 10.92656 0.086400 -0.051955 -0.027027
4.90281 8.42560 11.73305 0.015202 -0.068508 -0.049968
4.15324 7.47751 10.41674 0.118597 0.065726 -0.079265
9.21508 8.83222 10.50169 0.005405 0.013319 -0.075507
8.72410 10.09300 9.30723 0.140753 -0.069212 -0.079711
9.66721 10.54838 10.75841 -0.192336 -0.101995 -0.027814
3.18810 10.77368 10.99868 0.054594 0.014684 0.026281
3.74534 12.39507 11.53431 -0.011487 -0.041314 -0.047565
4.10907 11.82345 9.87151 -0.119231 0.076282 0.041276
5.57814 8.86094 9.78208 -0.029981 -0.123527 0.123414
7.67299 10.07764 11.11971 -0.196694 0.095056 -0.053098
5.23640 10.97358 11.42797 -0.036668 0.119445 -0.053150
-----------------------------------------------------------------------------------
total drift: 0.007168 -0.010050 -0.001528
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4044783580 eV
energy without entropy= -116.4161003670 energy(sigma->0) = -116.40835236
d Force = 0.1196457E-01[-0.492E-02, 0.288E-01] d Energy = 0.1175137E-01 0.213E-03
d Force = 0.3704630E+01[ 0.373E+01, 0.368E+01] d Ewald = 0.3704435E+01 0.195E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.011751 1 .order -0.011965 -0.028847 0.004918
(g-gl).g = 0.588E-01 g.g = 0.643E-01 gl.gl = 0.631E-01
g(Force) = 0.643E-01 g(Stress)= 0.000E+00 ortho = 0.541E-03
gamma = 0.93148
trial = 0.44539
opt step = 0.37836 (harmonic = 0.38051) maximal distance =0.01846498
next E = -116.404849 (d E = -0.01212)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2257769E-03 (-0.1021136E-01)
number of electron 54.0000026 magnetization 0.0000000
augmentation part 2.4664904 magnetization 0.0000000
free energy = -0.116404703964E+03 energy without entropy= -0.116416325208E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1731723E-03 (-0.2259480E-03)
number of electron 54.0000026 magnetization 0.0000000
augmentation part 2.4662148 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0182
1.0182
free energy = -0.116404877136E+03 energy without entropy= -0.116416498512E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.5176286E-05 (-0.9698323E-05)
number of electron 54.0000026 magnetization 0.0000000
augmentation part 2.4662148 magnetization 0.0000000
free energy = -0.116404871960E+03 energy without entropy= -0.116416493940E+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 -93.8371 2 -58.5393 3 -58.9263 4 -59.5248 5 -59.5311
6 -59.5397 7 -41.9852 8 -42.1441 9 -42.0810 10 -41.8194
11 -41.8196 12 -41.8155 13 -41.7687 14 -41.8938 15 -41.7431
16 -41.8115 17 -41.8225 18 -41.8968 19 -80.3039 20 -80.2721
21 -80.2525
E-fermi : -6.0400 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 -25.4652 1.00000
2 -24.8160 1.00000
3 -24.7272 1.00000
4 -18.8516 1.00000
5 -17.0035 1.00000
6 -16.6608 1.00000
7 -16.4210 1.00000
8 -14.2536 1.00000
9 -12.8939 1.00000
10 -11.7347 1.00000
11 -11.5956 1.00000
12 -11.4542 1.00000
13 -10.9050 1.00000
14 -10.8083 1.00000
15 -10.6556 1.00000
16 -10.4676 1.00000
17 -10.3558 1.00000
18 -10.2729 1.00000
19 -9.6993 1.00000
20 -8.3679 1.00000
21 -7.7099 1.00000
22 -7.5038 1.00000
23 -6.9735 1.00000
24 -6.9264 1.00000
25 -6.7944 1.00000
26 -6.6852 1.00002
27 -6.2083 0.99997
28 -1.7384 -0.00000
29 -0.4981 0.00000
30 -0.1851 0.00000
31 -0.1299 0.00000
32 0.0459 0.00000
33 0.0678 0.00000
34 0.1105 0.00000
35 0.2454 0.00000
36 0.2727 0.00000
37 0.2869 0.00000
38 0.3354 0.00000
39 0.4301 0.00000
40 0.4498 0.00000
41 0.4599 0.00000
42 0.4657 0.00000
43 0.4858 0.00000
44 0.5125 0.00000
45 0.5378 0.00000
46 0.5783 0.00000
47 0.6373 0.00000
48 0.6531 0.00000
49 0.6932 0.00000
50 0.7072 0.00000
51 0.7141 0.00000
52 0.7852 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4652 1.00000
2 -24.8160 1.00000
3 -24.7272 1.00000
4 -18.8516 1.00000
5 -17.0035 1.00000
6 -16.6608 1.00000
7 -16.4210 1.00000
8 -14.2536 1.00000
9 -12.8939 1.00000
10 -11.7347 1.00000
11 -11.5956 1.00000
12 -11.4542 1.00000
13 -10.9050 1.00000
14 -10.8083 1.00000
15 -10.6556 1.00000
16 -10.4676 1.00000
17 -10.3558 1.00000
18 -10.2729 1.00000
19 -9.6993 1.00000
20 -8.3679 1.00000
21 -7.7099 1.00000
22 -7.5038 1.00000
23 -6.9735 1.00000
24 -6.9264 1.00000
25 -6.7944 1.00000
26 -6.6852 1.00002
27 -6.2083 0.99997
28 -1.7384 -0.00000
29 -0.4981 0.00000
30 -0.1851 0.00000
31 -0.1299 0.00000
32 0.0459 0.00000
33 0.0678 0.00000
34 0.1105 0.00000
35 0.2454 0.00000
36 0.2726 0.00000
37 0.2869 0.00000
38 0.3354 0.00000
39 0.4301 0.00000
40 0.4497 0.00000
41 0.4599 0.00000
42 0.4657 0.00000
43 0.4858 0.00000
44 0.5125 0.00000
45 0.5378 0.00000
46 0.5783 0.00000
47 0.6373 0.00000
48 0.6531 0.00000
49 0.6931 0.00000
50 0.7072 0.00000
51 0.7141 0.00000
52 0.7852 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.646 27.417 -0.006 0.007 -0.000 -0.011 0.014 -0.000
27.417 38.268 -0.008 0.010 -0.000 -0.015 0.019 -0.000
-0.006 -0.008 4.355 0.002 -0.000 8.125 0.003 -0.001
0.007 0.010 0.002 4.356 0.000 0.003 8.127 0.001
-0.000 -0.000 -0.000 0.000 4.356 -0.001 0.001 8.127
-0.011 -0.015 8.125 0.003 -0.001 15.167 0.006 -0.002
0.014 0.019 0.003 8.127 0.001 0.006 15.171 0.002
-0.000 -0.000 -0.001 0.001 8.127 -0.002 0.002 15.172
pseudopotential strength for first ion, spin component: 2
19.646 27.417 -0.006 0.007 -0.000 -0.011 0.014 -0.000
27.417 38.268 -0.008 0.010 -0.000 -0.015 0.019 -0.000
-0.006 -0.008 4.355 0.002 -0.000 8.125 0.003 -0.001
0.007 0.010 0.002 4.356 0.000 0.003 8.127 0.001
-0.000 -0.000 -0.000 0.000 4.356 -0.001 0.001 8.127
-0.011 -0.015 8.125 0.003 -0.001 15.167 0.006 -0.002
0.014 0.019 0.003 8.127 0.001 0.006 15.171 0.002
-0.000 -0.000 -0.001 0.001 8.127 -0.002 0.002 15.172
total augmentation occupancy for first ion, spin component: 1
11.418 -5.874 -0.662 1.112 -0.227 0.284 -0.471 0.097
-5.874 3.217 0.498 -0.817 0.152 -0.197 0.318 -0.062
-0.662 0.498 5.188 0.546 0.046 -1.613 -0.276 -0.010
1.112 -0.817 0.546 5.144 0.174 -0.275 -1.601 -0.089
-0.227 0.152 0.046 0.174 5.656 -0.011 -0.090 -1.826
0.284 -0.197 -1.613 -0.275 -0.011 0.527 0.120 0.002
-0.471 0.318 -0.276 -1.601 -0.090 0.120 0.520 0.038
0.097 -0.062 -0.010 -0.089 -1.826 0.002 0.038 0.617
total augmentation occupancy for first ion, spin component: 2
0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
------------------------ 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 1229.85903 2188.80016 1268.34146 38.63420 -277.86454 -235.60550
Hartree 1793.82911 2794.82205 2015.43501 12.13373 -231.08928 -199.79926
E(xc) -215.62932 -215.44186 -215.45534 0.24118 -0.11896 0.04742
Local -3583.23991 -5556.28074 -3852.87191 -49.55986 507.23768 434.11552
n-local -87.43523 -93.36783 -94.78422 -1.36686 -1.86680 -2.08850
augment 13.58907 15.44927 15.20512 0.33846 0.46198 0.47124
Kinetic 845.00388 861.52108 860.02214 -1.15266 3.41520 2.53084
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0792282 -3.5537355 -3.1635995 -0.7318120 0.1752778 -0.3282354
in kB -0.4111225 -0.4744762 -0.4223873 -0.0977077 0.0234022 -0.0438243
external PRESSURE = -0.4359953 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
-----------------------------------------------------------------------------------------------
-.165E+02 -.203E+02 0.453E+02 0.162E+02 0.219E+02 -.472E+02 0.441E+00 -.151E+01 0.176E+01 -.250E-02 -.352E-02 -.432E-02
0.129E+02 -.101E+02 0.154E+03 -.134E+02 0.738E+01 -.152E+03 0.541E+00 0.289E+01 -.180E+01 -.365E-02 -.135E-01 -.380E-02
-.691E+02 -.195E+03 0.701E+02 0.692E+02 0.196E+03 -.702E+02 -.113E+00 -.523E+00 0.167E+00 0.458E-02 0.139E-01 -.116E-01
0.937E+02 0.206E+03 -.839E+02 -.959E+02 -.211E+03 0.882E+02 0.211E+01 0.444E+01 -.428E+01 0.785E-02 -.186E-03 -.941E-02
-.237E+03 0.443E+02 0.430E+02 0.243E+03 -.453E+02 -.461E+02 -.568E+01 0.101E+01 0.337E+01 0.893E-03 -.130E-01 0.631E-02
0.219E+03 -.113E+03 -.640E+01 -.225E+03 0.115E+03 0.452E+01 0.565E+01 -.267E+01 0.204E+01 -.550E-02 -.464E-03 0.119E-01
0.191E+02 0.919E+01 0.838E+02 -.208E+02 -.108E+02 -.887E+02 0.173E+01 0.158E+01 0.503E+01 0.740E-03 -.523E-04 0.893E-03
-.127E+02 -.596E+02 0.551E+02 0.132E+02 0.632E+02 -.596E+02 -.475E+00 -.367E+01 0.434E+01 -.163E-03 -.190E-02 -.219E-02
-.327E+02 -.576E+02 -.384E+02 0.345E+02 0.596E+02 0.434E+02 -.191E+01 -.195E+01 -.499E+01 -.165E-03 0.328E-02 -.257E-02
-.300E+02 0.786E+02 -.190E+02 0.338E+02 -.828E+02 0.198E+02 -.376E+01 0.413E+01 -.843E+00 0.145E-02 0.778E-03 -.256E-02
0.302E+02 0.144E+02 -.737E+02 -.312E+02 -.119E+02 0.785E+02 0.102E+01 -.249E+01 -.491E+01 0.227E-03 0.920E-03 0.706E-03
0.688E+02 0.540E+02 0.128E+02 -.735E+02 -.562E+02 -.147E+02 0.480E+01 0.228E+01 0.174E+01 -.660E-03 -.948E-03 -.260E-02
-.544E+02 0.680E+02 -.402E+01 0.561E+02 -.733E+02 0.461E+01 -.173E+01 0.529E+01 -.657E+00 -.950E-04 -.206E-03 0.203E-02
-.383E+02 -.155E+01 0.700E+02 0.377E+02 0.264E+01 -.756E+02 0.717E+00 -.116E+01 0.547E+01 0.606E-03 -.176E-02 0.795E-03
-.787E+02 -.337E+02 -.206E+02 0.825E+02 0.370E+02 0.225E+02 -.396E+01 -.336E+01 -.190E+01 0.123E-02 -.223E-02 0.196E-02
0.829E+02 0.253E+02 -.851E+01 -.870E+02 -.290E+02 0.889E+01 0.414E+01 0.371E+01 -.358E+00 -.171E-02 -.631E-03 0.315E-02
0.433E+02 -.669E+02 -.401E+02 -.447E+02 0.714E+02 0.432E+02 0.131E+01 -.452E+01 -.312E+01 -.213E-02 0.244E-03 0.306E-02
0.381E+02 -.399E+02 0.588E+02 -.377E+02 0.416E+02 -.641E+02 -.498E+00 -.162E+01 0.534E+01 -.112E-02 0.105E-02 -.742E-03
0.608E+02 0.169E+03 0.224E+03 -.616E+02 -.173E+03 -.260E+03 0.795E+00 0.331E+01 0.359E+02 -.801E-02 0.480E-01 0.263E-02
-.146E+03 0.156E+02 -.229E+03 0.143E+03 -.135E+02 0.265E+03 0.321E+01 -.199E+01 -.361E+02 0.176E-01 -.461E-01 -.777E-02
0.504E+02 -.898E+02 -.264E+03 -.380E+02 0.905E+02 0.299E+03 -.124E+02 -.597E+00 -.352E+02 0.699E-02 0.986E-02 0.127E-01
-----------------------------------------------------------------------------------------------
0.409E+01 -.259E+01 0.290E+02 0.711E-14 -.853E-13 0.171E-12 -.409E+01 0.258E+01 -.290E+02 0.165E-01 -.643E-02 -.147E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24210 10.27968 10.31561 0.177665 0.090486 -0.066771
6.46510 11.38804 8.82801 -0.007653 0.184166 -0.097299
6.98291 12.62425 8.95936 -0.025381 -0.220830 0.047061
5.09808 7.92513 10.76809 -0.123143 0.063040 -0.015988
8.87661 9.87439 10.37405 0.141043 -0.012267 0.205372
4.00424 11.51395 10.92440 0.019221 -0.011205 0.177294
6.12218 11.07801 7.83111 0.018762 -0.012209 0.090165
7.07485 13.32578 8.12684 -0.001787 -0.028850 -0.116527
7.34991 12.99885 9.92116 -0.051154 -0.028162 0.023991
5.83217 7.12325 10.92879 0.071384 -0.035905 -0.030691
4.90256 8.42583 11.73344 0.012852 -0.062941 -0.041157
4.15272 7.47779 10.41810 0.103401 0.058879 -0.085520
9.21484 8.83303 10.49982 0.003167 0.014330 -0.067309
8.72282 10.09385 9.30610 0.143530 -0.070379 -0.061582
9.66628 10.54940 10.75683 -0.171413 -0.089021 -0.017943
3.18892 10.77438 10.99634 0.029808 -0.005442 0.034131
3.74738 12.39473 11.53189 -0.027590 -0.019697 -0.027869
4.11064 11.82297 9.87122 -0.118996 0.080230 0.021809
5.57883 8.85935 9.78227 -0.013939 -0.085463 0.134471
7.67270 10.07956 11.12004 -0.158384 0.082629 -0.060209
5.23598 10.97312 11.42752 -0.021394 0.108612 -0.045431
-----------------------------------------------------------------------------------
total drift: 0.010529 -0.016505 -0.013106
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4048719597 eV
energy without entropy= -116.4164939395 energy(sigma->0) = -116.40874595
d Force = 0.3654581E-03[-0.928E-05, 0.740E-03] d Energy = 0.3936017E-03-0.281E-04
d Force =-0.5605890E+00[-0.560E+00,-0.561E+00] d Ewald =-0.5605884E+00-0.646E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5890184E-02 (-0.9114051E-01)
number of electron 54.0000018 magnetization 0.0000000
augmentation part 2.4685287 magnetization 0.0000000
free energy = -0.116410767320E+03 energy without entropy= -0.116422396094E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1227064E-02 (-0.1746383E-02)
number of electron 54.0000018 magnetization 0.0000000
augmentation part 2.4693547 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1064
1.1064
free energy = -0.116411994384E+03 energy without entropy= -0.116423623340E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1333415E-03 (-0.7638758E-04)
number of electron 54.0000018 magnetization 0.0000000
augmentation part 2.4687664 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5593
0.9476 2.1710
free energy = -0.116411861043E+03 energy without entropy= -0.116423488274E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6253214E-04 (-0.3837746E-04)
number of electron 54.0000018 magnetization 0.0000000
augmentation part 2.4688261 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4578
2.2140 1.0798 1.0798
free energy = -0.116411923575E+03 energy without entropy= -0.116423550609E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.4174363E-05 (-0.7578174E-05)
number of electron 54.0000018 magnetization 0.0000000
augmentation part 2.4688261 magnetization 0.0000000
free energy = -0.116411919401E+03 energy without entropy= -0.116423547668E+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 -93.8373 2 -58.5267 3 -58.9208 4 -59.5199 5 -59.5407
6 -59.5369 7 -42.0179 8 -42.1146 9 -42.1002 10 -41.7910
11 -41.8221 12 -41.8257 13 -41.7984 14 -41.8653 15 -41.7937
16 -41.7773 17 -41.8128 18 -41.8387 19 -80.3166 20 -80.2886
21 -80.2358
E-fermi : -6.0416 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 -25.4792 1.00000
2 -24.8315 1.00000
3 -24.7410 1.00000
4 -18.8604 1.00000
5 -17.0087 1.00000
6 -16.6591 1.00000
7 -16.4176 1.00000
8 -14.2502 1.00000
9 -12.9037 1.00000
10 -11.7489 1.00000
11 -11.5874 1.00000
12 -11.4643 1.00000
13 -10.8941 1.00000
14 -10.8133 1.00000
15 -10.6703 1.00000
16 -10.4832 1.00000
17 -10.3474 1.00000
18 -10.2837 1.00000
19 -9.7181 1.00000
20 -8.3557 1.00000
21 -7.7101 1.00000
22 -7.4984 1.00000
23 -6.9693 1.00000
24 -6.9237 1.00000
25 -6.7920 1.00000
26 -6.6791 1.00003
27 -6.2100 0.99997
28 -1.7280 -0.00000
29 -0.4984 0.00000
30 -0.1846 0.00000
31 -0.1296 0.00000
32 0.0497 0.00000
33 0.0642 0.00000
34 0.1117 0.00000
35 0.2478 0.00000
36 0.2813 0.00000
37 0.2933 0.00000
38 0.3356 0.00000
39 0.4395 0.00000
40 0.4572 0.00000
41 0.4675 0.00000
42 0.4713 0.00000
43 0.4948 0.00000
44 0.5136 0.00000
45 0.5436 0.00000
46 0.5852 0.00000
47 0.6437 0.00000
48 0.6581 0.00000
49 0.6959 0.00000
50 0.7133 0.00000
51 0.7188 0.00000
52 0.7909 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4792 1.00000
2 -24.8315 1.00000
3 -24.7410 1.00000
4 -18.8604 1.00000
5 -17.0087 1.00000
6 -16.6591 1.00000
7 -16.4176 1.00000
8 -14.2502 1.00000
9 -12.9037 1.00000
10 -11.7489 1.00000
11 -11.5874 1.00000
12 -11.4643 1.00000
13 -10.8941 1.00000
14 -10.8133 1.00000
15 -10.6703 1.00000
16 -10.4832 1.00000
17 -10.3474 1.00000
18 -10.2837 1.00000
19 -9.7181 1.00000
20 -8.3557 1.00000
21 -7.7101 1.00000
22 -7.4984 1.00000
23 -6.9693 1.00000
24 -6.9237 1.00000
25 -6.7920 1.00000
26 -6.6791 1.00003
27 -6.2100 0.99997
28 -1.7280 -0.00000
29 -0.4984 0.00000
30 -0.1846 0.00000
31 -0.1296 0.00000
32 0.0497 0.00000
33 0.0642 0.00000
34 0.1117 0.00000
35 0.2478 0.00000
36 0.2813 0.00000
37 0.2933 0.00000
38 0.3356 0.00000
39 0.4395 0.00000
40 0.4572 0.00000
41 0.4675 0.00000
42 0.4713 0.00000
43 0.4948 0.00000
44 0.5136 0.00000
45 0.5436 0.00000
46 0.5852 0.00000
47 0.6437 0.00000
48 0.6582 0.00000
49 0.6959 0.00000
50 0.7133 0.00000
51 0.7188 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
19.646 27.418 -0.006 0.007 0.000 -0.011 0.014 0.000
27.418 38.268 -0.008 0.010 0.000 -0.016 0.019 0.000
-0.006 -0.008 4.355 0.002 -0.000 8.125 0.003 -0.001
0.007 0.010 0.002 4.356 0.001 0.003 8.127 0.001
0.000 0.000 -0.000 0.001 4.357 -0.001 0.001 8.127
-0.011 -0.016 8.125 0.003 -0.001 15.168 0.006 -0.001
0.014 0.019 0.003 8.127 0.001 0.006 15.171 0.002
0.000 0.000 -0.001 0.001 8.127 -0.001 0.002 15.172
pseudopotential strength for first ion, spin component: 2
19.646 27.418 -0.006 0.007 0.000 -0.011 0.014 0.000
27.418 38.268 -0.008 0.010 0.000 -0.016 0.019 0.000
-0.006 -0.008 4.355 0.002 -0.000 8.125 0.003 -0.001
0.007 0.010 0.002 4.356 0.001 0.003 8.127 0.001
0.000 0.000 -0.000 0.001 4.357 -0.001 0.001 8.127
-0.011 -0.016 8.125 0.003 -0.001 15.168 0.006 -0.001
0.014 0.019 0.003 8.127 0.001 0.006 15.171 0.002
0.000 0.000 -0.001 0.001 8.127 -0.001 0.002 15.172
total augmentation occupancy for first ion, spin component: 1
11.438 -5.886 -0.705 1.107 -0.184 0.301 -0.469 0.080
-5.886 3.225 0.524 -0.815 0.127 -0.207 0.317 -0.052
-0.705 0.524 5.204 0.533 0.060 -1.619 -0.271 -0.016
1.107 -0.815 0.533 5.131 0.217 -0.270 -1.597 -0.106
-0.184 0.127 0.060 0.217 5.679 -0.016 -0.106 -1.834
0.301 -0.207 -1.619 -0.270 -0.016 0.529 0.119 0.004
-0.469 0.317 -0.271 -1.597 -0.106 0.119 0.518 0.044
0.080 -0.052 -0.016 -0.106 -1.834 0.004 0.044 0.621
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000
0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
------------------------ 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 1232.14998 2189.14281 1266.02817 38.90533 -277.23563 -234.71355
Hartree 1794.84603 2794.77170 2014.61635 11.47193 -230.75804 -199.96812
E(xc) -215.66210 -215.47803 -215.48939 0.24090 -0.11739 0.04176
Local -3586.28030 -5556.46324 -3850.00754 -48.95744 506.49664 433.59091
n-local -87.45322 -93.41566 -94.93680 -1.34815 -1.89901 -2.00192
augment 13.58503 15.45748 15.24050 0.33516 0.46207 0.46349
Kinetic 844.87873 861.76106 860.44373 -1.11406 3.32252 2.50106
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9917047 -3.2797261 -3.1608365 -0.4663294 0.2711549 -0.0863786
in kB -0.3994368 -0.4378919 -0.4220184 -0.0622619 0.0362032 -0.0115328
external PRESSURE = -0.4197824 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
-----------------------------------------------------------------------------------------------
-.161E+02 -.211E+02 0.456E+02 0.159E+02 0.227E+02 -.474E+02 0.251E+00 -.133E+01 0.184E+01 0.822E-02 -.556E-02 -.103E-02
0.130E+02 -.996E+01 0.153E+03 -.135E+02 0.724E+01 -.151E+03 0.570E+00 0.283E+01 -.173E+01 0.496E-02 -.261E-02 -.380E-02
-.696E+02 -.196E+03 0.700E+02 0.697E+02 0.196E+03 -.702E+02 -.137E+00 -.478E+00 0.650E-01 0.299E-02 -.676E-02 -.255E-02
0.942E+02 0.207E+03 -.843E+02 -.964E+02 -.212E+03 0.886E+02 0.219E+01 0.442E+01 -.429E+01 0.351E-02 -.203E-02 -.218E-02
-.237E+03 0.442E+02 0.420E+02 0.243E+03 -.452E+02 -.452E+02 -.580E+01 0.100E+01 0.322E+01 0.565E-02 -.424E-02 0.487E-02
0.220E+03 -.113E+03 -.683E+01 -.225E+03 0.115E+03 0.489E+01 0.563E+01 -.266E+01 0.195E+01 0.285E-02 -.240E-02 0.430E-02
0.192E+02 0.931E+01 0.840E+02 -.209E+02 -.110E+02 -.891E+02 0.175E+01 0.160E+01 0.509E+01 0.125E-02 -.610E-03 0.425E-03
-.126E+02 -.591E+02 0.555E+02 0.130E+02 0.626E+02 -.599E+02 -.455E+00 -.359E+01 0.435E+01 0.691E-03 -.923E-03 0.385E-03
-.325E+02 -.579E+02 -.383E+02 0.344E+02 0.599E+02 0.434E+02 -.191E+01 -.201E+01 -.500E+01 0.124E-02 -.130E-02 0.245E-03
-.302E+02 0.786E+02 -.187E+02 0.339E+02 -.827E+02 0.195E+02 -.375E+01 0.409E+01 -.816E+00 0.290E-03 0.261E-03 -.374E-03
0.302E+02 0.145E+02 -.738E+02 -.312E+02 -.121E+02 0.787E+02 0.102E+01 -.248E+01 -.494E+01 0.114E-02 -.787E-03 -.626E-03
0.688E+02 0.542E+02 0.131E+02 -.736E+02 -.565E+02 -.149E+02 0.481E+01 0.231E+01 0.177E+01 0.117E-02 -.360E-03 -.117E-03
-.544E+02 0.681E+02 -.401E+01 0.561E+02 -.735E+02 0.461E+01 -.173E+01 0.532E+01 -.642E+00 0.242E-03 0.712E-03 0.162E-03
-.384E+02 -.148E+01 0.698E+02 0.379E+02 0.253E+01 -.752E+02 0.690E+00 -.114E+01 0.542E+01 0.551E-03 -.847E-03 0.439E-03
-.789E+02 -.339E+02 -.207E+02 0.828E+02 0.373E+02 0.227E+02 -.401E+01 -.341E+01 -.192E+01 0.306E-04 -.122E-02 0.838E-04
0.826E+02 0.253E+02 -.864E+01 -.867E+02 -.290E+02 0.902E+01 0.410E+01 0.369E+01 -.356E+00 -.932E-03 -.181E-02 0.283E-03
0.435E+02 -.667E+02 -.401E+02 -.448E+02 0.712E+02 0.432E+02 0.134E+01 -.451E+01 -.311E+01 0.197E-03 0.114E-02 0.149E-02
0.383E+02 -.398E+02 0.585E+02 -.379E+02 0.415E+02 -.636E+02 -.460E+00 -.160E+01 0.527E+01 0.119E-02 -.139E-04 -.244E-02
0.613E+02 0.168E+03 0.225E+03 -.621E+02 -.172E+03 -.261E+03 0.856E+00 0.318E+01 0.359E+02 0.626E-02 -.399E-02 0.399E-02
-.146E+03 0.160E+02 -.229E+03 0.143E+03 -.140E+02 0.265E+03 0.332E+01 -.190E+01 -.359E+02 0.242E-02 -.106E-01 -.175E-02
0.495E+02 -.904E+02 -.263E+03 -.367E+02 0.910E+02 0.298E+03 -.127E+02 -.583E+00 -.350E+02 0.126E-01 -.321E-02 0.629E-02
-----------------------------------------------------------------------------------------------
0.439E+01 -.272E+01 0.288E+02 0.284E-13 0.426E-13 0.000E+00 -.444E+01 0.276E+01 -.289E+02 0.566E-01 -.472E-01 0.812E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24409 10.27877 10.31419 0.044658 0.215315 -0.038134
6.46553 11.38981 8.82751 0.006944 0.102803 0.054201
6.98383 12.62404 8.95706 -0.022702 -0.095366 -0.100886
5.09752 7.92773 10.76491 -0.022962 -0.052134 0.028670
8.87945 9.87146 10.38015 -0.008015 -0.021992 -0.002987
4.00320 11.51506 10.93080 -0.040638 -0.022484 0.015489
6.12429 11.08012 7.83493 -0.021181 -0.054605 -0.041437
7.07343 13.31839 8.11476 0.003412 -0.056530 -0.028199
7.34821 13.00701 9.91455 -0.027697 -0.021936 0.067916
5.83632 7.12660 10.92218 0.018438 -0.007169 -0.022190
4.90348 8.42391 11.73154 -0.008377 -0.049467 -0.007196
4.15626 7.47827 10.41267 0.044968 0.035649 -0.089315
9.21554 8.83115 10.50343 0.019997 -0.038231 -0.040714
8.72923 10.09011 9.30783 0.155891 -0.085941 0.038046
9.66521 10.54481 10.76068 -0.087797 -0.008260 0.051586
3.18735 10.77240 11.00332 0.084080 0.036706 0.029435
3.74137 12.39522 11.53779 -0.000355 -0.029866 -0.023392
4.10396 11.82591 9.87244 -0.126182 0.041426 0.159988
5.57668 8.86183 9.78458 -0.002710 -0.042952 0.029485
7.67019 10.07614 11.11791 -0.050098 0.075456 -0.001298
5.23666 10.97661 11.42777 0.040327 0.079578 -0.079069
-----------------------------------------------------------------------------------
total drift: 0.010495 -0.007553 -0.017919
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4119194006 eV
energy without entropy= -116.4235476678 energy(sigma->0) = -116.41579549
d Force = 0.7019285E-02[ 0.387E-02, 0.102E-01] d Energy = 0.7047441E-02-0.282E-04
d Force =-0.3203720E+00[-0.306E+00,-0.335E+00] d Ewald =-0.3203660E+00-0.599E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.007047 1 .order -0.007019 -0.010168 -0.003871
(g-gl).g = 0.267E-01 g.g = 0.235E-01 gl.gl = 0.643E-01
g(Force) = 0.235E-01 g(Stress)= 0.000E+00 ortho = 0.138E-03
gamma = 0.41516
trial = 0.43198
opt step = 0.69751 (harmonic = 0.69751) maximal distance =0.01318456
next E = -116.413081 (d E = -0.00821)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7489725E-03 (-0.3427234E-01)
number of electron 54.0000012 magnetization 0.0000000
augmentation part 2.4701773 magnetization 0.0000000
free energy = -0.116412672547E+03 energy without entropy= -0.116424305987E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4461395E-03 (-0.6539717E-03)
number of electron 54.0000012 magnetization 0.0000000
augmentation part 2.4706822 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1351
1.1351
free energy = -0.116413118687E+03 energy without entropy= -0.116424752338E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.4866640E-04 (-0.2832332E-04)
number of electron 54.0000012 magnetization 0.0000000
augmentation part 2.4703588 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5751
0.9468 2.2035
free energy = -0.116413070021E+03 energy without entropy= -0.116424702601E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1684549E-04 (-0.1323704E-04)
number of electron 54.0000012 magnetization 0.0000000
augmentation part 2.4703792 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4735
2.2462 1.0872 1.0872
free energy = -0.116413086866E+03 energy without entropy= -0.116424719518E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1439968E-05 (-0.2659754E-05)
number of electron 54.0000012 magnetization 0.0000000
augmentation part 2.4703792 magnetization 0.0000000
free energy = -0.116413088306E+03 energy without entropy= -0.116424721817E+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 -93.8371 2 -58.5203 3 -58.9181 4 -59.5183 5 -59.5484
6 -59.5325 7 -42.0388 8 -42.0931 9 -42.1118 10 -41.7742
11 -41.8255 12 -41.8333 13 -41.8174 14 -41.8501 15 -41.8277
16 -41.7533 17 -41.8031 18 -41.8019 19 -80.3236 20 -80.3003
21 -80.2249
E-fermi : -6.0422 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 -25.4889 1.00000
2 -24.8449 1.00000
3 -24.7449 1.00000
4 -18.8663 1.00000
5 -17.0134 1.00000
6 -16.6594 1.00000
7 -16.4134 1.00000
8 -14.2476 1.00000
9 -12.9100 1.00000
10 -11.7583 1.00000
11 -11.5820 1.00000
12 -11.4704 1.00000
13 -10.8876 1.00000
14 -10.8174 1.00000
15 -10.6800 1.00000
16 -10.4933 1.00000
17 -10.3412 1.00000
18 -10.2888 1.00000
19 -9.7298 1.00000
20 -8.3476 1.00000
21 -7.7108 1.00000
22 -7.4952 1.00000
23 -6.9687 1.00000
24 -6.9205 1.00000
25 -6.7916 1.00000
26 -6.6743 1.00004
27 -6.2106 0.99996
28 -1.7213 -0.00000
29 -0.4977 0.00000
30 -0.1840 0.00000
31 -0.1275 0.00000
32 0.0470 0.00000
33 0.0620 0.00000
34 0.1117 0.00000
35 0.2444 0.00000
36 0.2804 0.00000
37 0.2932 0.00000
38 0.3409 0.00000
39 0.4374 0.00000
40 0.4554 0.00000
41 0.4619 0.00000
42 0.4687 0.00000
43 0.4921 0.00000
44 0.5080 0.00000
45 0.5418 0.00000
46 0.5828 0.00000
47 0.6447 0.00000
48 0.6547 0.00000
49 0.6932 0.00000
50 0.7089 0.00000
51 0.7189 0.00000
52 0.7896 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4889 1.00000
2 -24.8449 1.00000
3 -24.7449 1.00000
4 -18.8663 1.00000
5 -17.0134 1.00000
6 -16.6594 1.00000
7 -16.4134 1.00000
8 -14.2476 1.00000
9 -12.9100 1.00000
10 -11.7583 1.00000
11 -11.5820 1.00000
12 -11.4704 1.00000
13 -10.8876 1.00000
14 -10.8174 1.00000
15 -10.6800 1.00000
16 -10.4933 1.00000
17 -10.3412 1.00000
18 -10.2888 1.00000
19 -9.7298 1.00000
20 -8.3476 1.00000
21 -7.7108 1.00000
22 -7.4952 1.00000
23 -6.9687 1.00000
24 -6.9205 1.00000
25 -6.7916 1.00000
26 -6.6743 1.00004
27 -6.2106 0.99996
28 -1.7213 -0.00000
29 -0.4977 0.00000
30 -0.1840 0.00000
31 -0.1275 0.00000
32 0.0470 0.00000
33 0.0620 0.00000
34 0.1117 0.00000
35 0.2444 0.00000
36 0.2804 0.00000
37 0.2932 0.00000
38 0.3409 0.00000
39 0.4374 0.00000
40 0.4554 0.00000
41 0.4619 0.00000
42 0.4687 0.00000
43 0.4921 0.00000
44 0.5080 0.00000
45 0.5418 0.00000
46 0.5828 0.00000
47 0.6447 0.00000
48 0.6547 0.00000
49 0.6932 0.00000
50 0.7089 0.00000
51 0.7189 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
19.646 27.418 -0.006 0.007 0.000 -0.012 0.014 0.000
27.418 38.268 -0.009 0.010 0.000 -0.016 0.019 0.000
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0.007 0.010 0.002 4.356 0.001 0.003 8.127 0.001
0.000 0.000 -0.000 0.001 4.357 -0.001 0.001 8.128
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0.014 0.019 0.003 8.127 0.001 0.006 15.171 0.002
0.000 0.000 -0.001 0.001 8.128 -0.001 0.002 15.172
pseudopotential strength for first ion, spin component: 2
19.646 27.418 -0.006 0.007 0.000 -0.012 0.014 0.000
27.418 38.268 -0.009 0.010 0.000 -0.016 0.019 0.000
-0.006 -0.009 4.355 0.002 -0.000 8.125 0.003 -0.001
0.007 0.010 0.002 4.356 0.001 0.003 8.127 0.001
0.000 0.000 -0.000 0.001 4.357 -0.001 0.001 8.128
-0.012 -0.016 8.125 0.003 -0.001 15.168 0.006 -0.001
0.014 0.019 0.003 8.127 0.001 0.006 15.171 0.002
0.000 0.000 -0.001 0.001 8.128 -0.001 0.002 15.172
total augmentation occupancy for first ion, spin component: 1
11.456 -5.897 -0.736 1.104 -0.156 0.313 -0.467 0.069
-5.897 3.231 0.542 -0.813 0.110 -0.214 0.316 -0.046
-0.736 0.542 5.215 0.526 0.069 -1.623 -0.269 -0.019
1.104 -0.813 0.526 5.123 0.245 -0.268 -1.594 -0.116
-0.156 0.110 0.069 0.245 5.694 -0.020 -0.117 -1.840
0.313 -0.214 -1.623 -0.268 -0.020 0.530 0.118 0.005
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0.069 -0.046 -0.019 -0.116 -1.840 0.005 0.048 0.623
total augmentation occupancy for first ion, spin component: 2
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0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000
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0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
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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 1233.54552 2189.35819 1264.59975 39.08127 -276.84643 -234.15891
Hartree 1795.46233 2794.73855 2014.11824 11.07805 -230.55463 -200.06444
E(xc) -215.68175 -215.49976 -215.50990 0.24059 -0.11641 0.03838
Local -3588.12597 -5556.57627 -3848.24145 -48.61035 506.03684 433.25440
n-local -87.46871 -93.45246 -95.03539 -1.33847 -1.91797 -1.95021
augment 13.58207 15.46179 15.26166 0.33306 0.46196 0.45888
Kinetic 844.80439 861.90975 860.70642 -1.09421 3.26160 2.48143
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9379771 -3.1160544 -3.1565158 -0.3100614 0.3249768 0.0595417
in kB -0.3922634 -0.4160393 -0.4214415 -0.0413978 0.0433892 0.0079497
external PRESSURE = -0.4099147 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
-----------------------------------------------------------------------------------------------
-.159E+02 -.216E+02 0.457E+02 0.157E+02 0.231E+02 -.476E+02 0.133E+00 -.122E+01 0.188E+01 0.691E-02 -.447E-02 -.949E-03
0.130E+02 -.988E+01 0.153E+03 -.136E+02 0.715E+01 -.151E+03 0.590E+00 0.279E+01 -.169E+01 0.465E-02 -.253E-02 -.258E-02
-.698E+02 -.196E+03 0.699E+02 0.700E+02 0.196E+03 -.701E+02 -.151E+00 -.454E+00 -.342E-04 0.322E-02 -.516E-02 -.165E-02
0.946E+02 0.208E+03 -.845E+02 -.968E+02 -.212E+03 0.888E+02 0.224E+01 0.441E+01 -.429E+01 0.377E-02 -.142E-02 -.256E-02
-.237E+03 0.441E+02 0.414E+02 0.242E+03 -.451E+02 -.447E+02 -.587E+01 0.998E+00 0.313E+01 0.534E-02 -.336E-02 0.316E-02
0.220E+03 -.113E+03 -.710E+01 -.225E+03 0.115E+03 0.512E+01 0.561E+01 -.266E+01 0.189E+01 0.292E-02 -.217E-02 0.311E-02
0.192E+02 0.939E+01 0.841E+02 -.210E+02 -.111E+02 -.893E+02 0.176E+01 0.162E+01 0.513E+01 0.111E-02 -.636E-03 0.166E-03
-.125E+02 -.588E+02 0.557E+02 0.130E+02 0.622E+02 -.601E+02 -.443E+00 -.354E+01 0.436E+01 0.704E-03 -.779E-03 0.169E-03
-.325E+02 -.581E+02 -.382E+02 0.344E+02 0.601E+02 0.433E+02 -.191E+01 -.205E+01 -.501E+01 0.117E-02 -.992E-03 0.183E-03
-.302E+02 0.786E+02 -.186E+02 0.340E+02 -.826E+02 0.194E+02 -.375E+01 0.407E+01 -.799E+00 0.634E-03 0.166E-03 -.481E-03
0.302E+02 0.146E+02 -.739E+02 -.312E+02 -.122E+02 0.789E+02 0.101E+01 -.247E+01 -.495E+01 0.108E-02 -.558E-03 -.496E-03
0.688E+02 0.544E+02 0.132E+02 -.736E+02 -.567E+02 -.151E+02 0.481E+01 0.233E+01 0.179E+01 0.101E-02 -.313E-03 -.355E-03
-.543E+02 0.682E+02 -.401E+01 0.561E+02 -.736E+02 0.461E+01 -.173E+01 0.534E+01 -.634E+00 0.424E-03 0.435E-03 0.107E-03
-.385E+02 -.143E+01 0.697E+02 0.380E+02 0.246E+01 -.750E+02 0.673E+00 -.112E+01 0.539E+01 0.697E-03 -.772E-03 0.338E-03
-.789E+02 -.340E+02 -.208E+02 0.829E+02 0.375E+02 0.228E+02 -.404E+01 -.344E+01 -.192E+01 0.288E-03 -.971E-03 0.124E-03
0.825E+02 0.253E+02 -.872E+01 -.865E+02 -.289E+02 0.910E+01 0.408E+01 0.368E+01 -.355E+00 -.396E-03 -.125E-02 0.228E-03
0.436E+02 -.666E+02 -.401E+02 -.449E+02 0.711E+02 0.432E+02 0.136E+01 -.450E+01 -.310E+01 0.269E-03 0.619E-03 0.101E-02
0.384E+02 -.397E+02 0.584E+02 -.381E+02 0.413E+02 -.633E+02 -.438E+00 -.159E+01 0.523E+01 0.961E-03 -.126E-03 -.158E-02
0.616E+02 0.168E+03 0.225E+03 -.625E+02 -.171E+03 -.261E+03 0.897E+00 0.309E+01 0.359E+02 0.637E-02 -.349E-02 0.158E-02
-.146E+03 0.162E+02 -.228E+03 0.143E+03 -.143E+02 0.264E+03 0.339E+01 -.184E+01 -.358E+02 0.388E-02 -.789E-02 -.161E-02
0.489E+02 -.907E+02 -.263E+03 -.359E+02 0.914E+02 0.298E+03 -.129E+02 -.579E+00 -.349E+02 0.101E-01 -.283E-02 0.384E-02
-----------------------------------------------------------------------------------------------
0.460E+01 -.283E+01 0.288E+02 0.711E-14 0.156E-12 0.000E+00 -.464E+01 0.286E+01 -.288E+02 0.551E-01 -.385E-01 0.176E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24531 10.27821 10.31332 -0.040995 0.296909 -0.020338
6.46580 11.39090 8.82720 0.018017 0.054686 0.149596
6.98440 12.62391 8.95564 -0.021732 -0.022485 -0.195606
5.09718 7.92934 10.76295 0.036078 -0.124547 0.059384
8.88120 9.86965 10.38391 -0.100681 -0.028610 -0.131094
4.00256 11.51574 10.93473 -0.079325 -0.029370 -0.079635
6.12559 11.08141 7.83727 -0.046173 -0.080519 -0.123811
7.07255 13.31384 8.10733 0.006552 -0.073316 0.026574
7.34716 13.01203 9.91049 -0.013596 -0.017716 0.093859
5.83886 7.12865 10.91811 -0.014216 0.010171 -0.016659
4.90405 8.42274 11.73037 -0.021245 -0.041716 0.012541
4.15843 7.47856 10.40932 0.009752 0.021806 -0.091508
9.21597 8.83000 10.50564 0.030582 -0.070376 -0.024441
8.73318 10.08781 9.30890 0.163234 -0.094762 0.097956
9.66456 10.54199 10.76305 -0.035778 0.042362 0.094617
3.18639 10.77119 11.00761 0.116591 0.062062 0.026553
3.73767 12.39552 11.54141 0.016498 -0.035574 -0.020633
4.09985 11.82772 9.87319 -0.129590 0.018494 0.242085
5.57536 8.86335 9.78601 0.005862 -0.015903 -0.038345
7.66865 10.07404 11.11660 0.020462 0.068624 0.034241
5.23707 10.97876 11.42792 0.079703 0.059780 -0.095336
-----------------------------------------------------------------------------------
total drift: 0.010445 -0.009066 -0.015941
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4130883060 eV
energy without entropy= -116.4247218167 energy(sigma->0) = -116.41696614
d Force = 0.1184408E-02[-0.104E-04, 0.238E-02] d Energy = 0.1168905E-02 0.155E-04
d Force =-0.1825654E+00[-0.177E+00,-0.188E+00] d Ewald =-0.1825638E+00-0.153E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6525142E-02 (-0.9171881E-01)
number of electron 54.0000009 magnetization 0.0000000
augmentation part 2.4724099 magnetization 0.0000000
free energy = -0.116419612009E+03 energy without entropy= -0.116431246550E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1064316E-02 (-0.1619933E-02)
number of electron 54.0000008 magnetization 0.0000000
augmentation part 2.4719908 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2261
1.2261
free energy = -0.116420676325E+03 energy without entropy= -0.116432309647E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.8502691E-04 (-0.6614503E-04)
number of electron 54.0000008 magnetization 0.0000000
augmentation part 2.4721223 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6219
0.9730 2.2708
free energy = -0.116420591298E+03 energy without entropy= -0.116432224410E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6649940E-04 (-0.2708878E-04)
number of electron 54.0000008 magnetization 0.0000000
augmentation part 2.4721779 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4995
2.3550 1.0717 1.0717
free energy = -0.116420657797E+03 energy without entropy= -0.116432290955E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.3279176E-05 (-0.4228009E-05)
number of electron 54.0000008 magnetization 0.0000000
augmentation part 2.4721779 magnetization 0.0000000
free energy = -0.116420661077E+03 energy without entropy= -0.116432294042E+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 -93.8298 2 -58.5166 3 -58.9213 4 -59.5010 5 -59.5497
6 -59.5289 7 -42.0203 8 -42.1098 9 -42.0811 10 -41.7701
11 -41.8235 12 -41.8359 13 -41.8201 14 -41.8737 15 -41.8350
16 -41.7687 17 -41.7967 18 -41.8146 19 -80.2949 20 -80.3040
21 -80.2224
E-fermi : -6.0340 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 -25.4802 1.00000
2 -24.8403 1.00000
3 -24.7325 1.00000
4 -18.8969 1.00000
5 -17.0239 1.00000
6 -16.6505 1.00000
7 -16.4262 1.00000
8 -14.2385 1.00000
9 -12.9081 1.00000
10 -11.7563 1.00000
11 -11.5808 1.00000
12 -11.4797 1.00000
13 -10.8893 1.00000
14 -10.8220 1.00000
15 -10.6772 1.00000
16 -10.4943 1.00000
17 -10.3443 1.00000
18 -10.2884 1.00000
19 -9.7280 1.00000
20 -8.3511 1.00000
21 -7.7035 1.00000
22 -7.4944 1.00000
23 -6.9897 1.00000
24 -6.9191 1.00000
25 -6.7848 1.00000
26 -6.6665 1.00004
27 -6.2023 0.99996
28 -1.7098 -0.00000
29 -0.5020 0.00000
30 -0.1905 0.00000
31 -0.1340 0.00000
32 0.0422 0.00000
33 0.0619 0.00000
34 0.1066 0.00000
35 0.2422 0.00000
36 0.2860 0.00000
37 0.2929 0.00000
38 0.3390 0.00000
39 0.4355 0.00000
40 0.4537 0.00000
41 0.4579 0.00000
42 0.4705 0.00000
43 0.4905 0.00000
44 0.5083 0.00000
45 0.5447 0.00000
46 0.5847 0.00000
47 0.6499 0.00000
48 0.6580 0.00000
49 0.6914 0.00000
50 0.7103 0.00000
51 0.7238 0.00000
52 0.7891 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4802 1.00000
2 -24.8403 1.00000
3 -24.7325 1.00000
4 -18.8969 1.00000
5 -17.0239 1.00000
6 -16.6505 1.00000
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8 -14.2385 1.00000
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10 -11.7563 1.00000
11 -11.5808 1.00000
12 -11.4797 1.00000
13 -10.8893 1.00000
14 -10.8220 1.00000
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17 -10.3443 1.00000
18 -10.2884 1.00000
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20 -8.3511 1.00000
21 -7.7035 1.00000
22 -7.4944 1.00000
23 -6.9897 1.00000
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25 -6.7848 1.00000
26 -6.6665 1.00004
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28 -1.7098 -0.00000
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31 -0.1340 0.00000
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33 0.0619 0.00000
34 0.1066 0.00000
35 0.2422 0.00000
36 0.2860 0.00000
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38 0.3390 0.00000
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41 0.4579 0.00000
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47 0.6499 0.00000
48 0.6580 0.00000
49 0.6914 0.00000
50 0.7103 0.00000
51 0.7239 0.00000
52 0.7891 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.646 27.417 -0.006 0.007 0.000 -0.011 0.013 0.001
27.417 38.267 -0.008 0.010 0.000 -0.016 0.019 0.001
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0.007 0.010 0.002 4.356 0.001 0.003 8.127 0.001
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0.001 0.001 -0.001 0.001 8.128 -0.001 0.002 15.172
pseudopotential strength for first ion, spin component: 2
19.646 27.417 -0.006 0.007 0.000 -0.011 0.013 0.001
27.417 38.267 -0.008 0.010 0.000 -0.016 0.019 0.001
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0.007 0.010 0.002 4.356 0.001 0.003 8.127 0.001
0.000 0.000 -0.000 0.001 4.357 -0.001 0.001 8.128
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total augmentation occupancy for first ion, spin component: 1
11.473 -5.906 -0.701 1.121 -0.134 0.300 -0.475 0.060
-5.906 3.234 0.523 -0.825 0.097 -0.207 0.321 -0.041
-0.701 0.523 5.205 0.493 0.046 -1.619 -0.257 -0.011
1.121 -0.825 0.493 5.145 0.237 -0.256 -1.601 -0.114
-0.134 0.097 0.046 0.237 5.703 -0.011 -0.114 -1.844
0.300 -0.207 -1.619 -0.256 -0.011 0.528 0.114 0.002
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0.060 -0.041 -0.011 -0.114 -1.844 0.002 0.048 0.624
total augmentation occupancy for first ion, spin component: 2
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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 1234.64197 2189.50940 1263.49313 37.76610 -277.81557 -235.22854
Hartree 1796.24169 2794.83294 2013.40863 10.06842 -230.45839 -200.33200
E(xc) -215.72947 -215.54536 -215.55827 0.24283 -0.11139 0.03657
Local -3589.92345 -5556.71069 -3846.50948 -46.24405 506.78333 434.47063
n-local -87.51598 -93.55295 -95.08800 -1.40636 -1.99005 -1.96515
augment 13.57524 15.45933 15.27029 0.33841 0.46805 0.46290
Kinetic 844.92197 862.24617 861.05544 -0.92048 3.26124 2.57364
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8438741 -2.8170213 -2.9841197 -0.1551326 0.1372135 0.0180454
in kB -0.3796992 -0.3761140 -0.3984241 -0.0207125 0.0183200 0.0024093
external PRESSURE = -0.3847458 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
-----------------------------------------------------------------------------------------------
-.157E+02 -.217E+02 0.463E+02 0.155E+02 0.233E+02 -.482E+02 0.319E-01 -.142E+01 0.186E+01 0.462E-02 0.313E-02 -.528E-03
0.133E+02 -.953E+01 0.152E+03 -.140E+02 0.668E+01 -.150E+03 0.578E+00 0.270E+01 -.181E+01 0.486E-02 0.604E-02 -.132E-02
-.705E+02 -.196E+03 0.703E+02 0.708E+02 0.197E+03 -.704E+02 -.140E+00 -.401E+00 0.882E-01 -.191E-03 -.502E-02 -.891E-02
0.947E+02 0.208E+03 -.848E+02 -.968E+02 -.213E+03 0.891E+02 0.226E+01 0.444E+01 -.430E+01 0.308E-02 0.952E-03 -.382E-02
-.236E+03 0.445E+02 0.407E+02 0.242E+03 -.455E+02 -.439E+02 -.587E+01 0.995E+00 0.311E+01 0.414E-02 -.158E-02 0.156E-02
0.219E+03 -.112E+03 -.796E+01 -.225E+03 0.115E+03 0.604E+01 0.564E+01 -.259E+01 0.187E+01 -.121E-02 0.110E-02 0.359E-02
0.192E+02 0.951E+01 0.840E+02 -.209E+02 -.112E+02 -.892E+02 0.175E+01 0.161E+01 0.510E+01 0.118E-02 0.109E-02 0.947E-04
-.125E+02 -.585E+02 0.562E+02 0.129E+02 0.620E+02 -.606E+02 -.435E+00 -.351E+01 0.441E+01 0.224E-03 -.118E-02 0.356E-04
-.322E+02 -.583E+02 -.380E+02 0.340E+02 0.603E+02 0.429E+02 -.186E+01 -.206E+01 -.495E+01 0.501E-03 -.604E-03 -.406E-03
-.305E+02 0.786E+02 -.183E+02 0.343E+02 -.827E+02 0.191E+02 -.379E+01 0.406E+01 -.771E+00 0.594E-03 0.317E-03 -.659E-03
0.301E+02 0.147E+02 -.740E+02 -.312E+02 -.123E+02 0.790E+02 0.101E+01 -.247E+01 -.497E+01 0.548E-03 0.719E-03 -.734E-04
0.688E+02 0.545E+02 0.136E+02 -.737E+02 -.568E+02 -.155E+02 0.482E+01 0.233E+01 0.183E+01 0.495E-03 0.167E-03 -.542E-03
-.543E+02 0.682E+02 -.407E+01 0.561E+02 -.736E+02 0.470E+01 -.174E+01 0.533E+01 -.629E+00 0.717E-03 0.705E-03 -.156E-03
-.388E+02 -.136E+01 0.698E+02 0.383E+02 0.240E+01 -.752E+02 0.626E+00 -.112E+01 0.543E+01 0.573E-03 -.156E-05 -.216E-03
-.789E+02 -.340E+02 -.211E+02 0.829E+02 0.375E+02 0.231E+02 -.404E+01 -.345E+01 -.194E+01 0.261E-03 -.583E-03 -.179E-03
0.825E+02 0.255E+02 -.901E+01 -.865E+02 -.292E+02 0.941E+01 0.409E+01 0.371E+01 -.373E+00 0.808E-04 0.115E-02 0.318E-03
0.437E+02 -.664E+02 -.402E+02 -.450E+02 0.708E+02 0.432E+02 0.137E+01 -.449E+01 -.310E+01 -.135E-03 -.249E-03 -.659E-05
0.386E+02 -.398E+02 0.583E+02 -.383E+02 0.415E+02 -.634E+02 -.406E+00 -.161E+01 0.525E+01 0.376E-03 0.460E-03 -.264E-03
0.619E+02 0.167E+03 0.224E+03 -.628E+02 -.169E+03 -.260E+03 0.918E+00 0.295E+01 0.358E+02 -.318E-03 -.755E-03 0.487E-03
-.146E+03 0.167E+02 -.228E+03 0.143E+03 -.149E+02 0.263E+03 0.349E+01 -.170E+01 -.358E+02 0.111E-02 -.916E-03 -.170E-02
0.484E+02 -.917E+02 -.262E+03 -.354E+02 0.924E+02 0.297E+03 -.130E+02 -.660E+00 -.347E+02 0.101E-01 0.100E-01 -.356E-02
-----------------------------------------------------------------------------------------------
0.465E+01 -.267E+01 0.287E+02 -.284E-13 0.284E-13 0.000E+00 -.467E+01 0.265E+01 -.287E+02 0.316E-01 0.149E-01 -.163E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24635 10.28382 10.31150 -0.123752 0.141127 0.011664
6.46662 11.39381 8.82999 -0.081617 -0.140699 -0.039090
6.98483 12.62320 8.94912 0.083650 0.194135 -0.005303
5.09743 7.92915 10.76116 0.076566 -0.088915 0.030148
8.88176 9.86616 10.38699 -0.083099 -0.044916 -0.074208
3.99981 11.51618 10.93922 -0.036645 0.013617 -0.036382
6.12664 11.08170 7.83828 -0.026740 -0.077958 -0.058661
7.07130 13.30504 8.09614 0.020869 -0.027349 0.001534
7.34521 13.01959 9.90611 -0.040609 -0.051699 -0.028872
5.84259 7.13213 10.91130 -0.008817 -0.027791 0.006543
4.90448 8.41996 11.72879 -0.036926 -0.040260 0.042858
4.16208 7.47950 10.40203 -0.036356 -0.012310 -0.078322
9.21733 8.82663 10.50862 0.018289 -0.069325 -0.005228
8.74300 10.08209 9.31273 0.122378 -0.070376 0.032668
9.66275 10.53845 10.76887 -0.013671 0.051635 0.106047
3.18742 10.77063 11.01499 0.083476 0.014991 0.028070
3.73218 12.39522 11.54670 0.035523 -0.049210 -0.014181
4.09051 11.83099 9.87968 -0.116480 0.020584 0.190139
5.57339 8.86541 9.78742 0.059072 0.112911 -0.074079
7.66665 10.07221 11.11528 0.073915 0.063248 0.031096
5.23948 10.98347 11.42607 0.030973 0.088561 -0.066442
-----------------------------------------------------------------------------------
total drift: 0.011720 -0.011076 -0.007989
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4206610766 eV
energy without entropy= -116.4322940419 energy(sigma->0) = -116.42453873
d Force = 0.7546647E-02[ 0.515E-02, 0.994E-02] d Energy = 0.7572771E-02-0.261E-04
d Force =-0.1409960E+00[-0.116E+00,-0.166E+00] d Ewald =-0.1410245E+00 0.285E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.007573 1 .order -0.007547 -0.009943 -0.005151
(g-gl).g = 0.218E-01 g.g = 0.220E-01 gl.gl = 0.235E-01
g(Force) = 0.220E-01 g(Stress)= 0.000E+00 ortho =-0.391E-04
gamma = 0.92696
trial = 0.45364
opt step = 0.94121 (harmonic = 0.94121) maximal distance =0.02037184
next E = -116.423403 (d E = -0.01031)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1544608E-02 (-0.1060733E+00)
number of electron 54.0000003 magnetization 0.0000000
augmentation part 2.4741045 magnetization 0.0000000
free energy = -0.116422202406E+03 energy without entropy= -0.116433836182E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1230959E-02 (-0.1875327E-02)
number of electron 54.0000003 magnetization 0.0000000
augmentation part 2.4737199 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2277
1.2277
free energy = -0.116423433364E+03 energy without entropy= -0.116435065792E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.1022565E-03 (-0.7571984E-04)
number of electron 54.0000003 magnetization 0.0000000
augmentation part 2.4738494 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6261
0.9711 2.2811
free energy = -0.116423331108E+03 energy without entropy= -0.116434963280E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6906340E-04 (-0.3080798E-04)
number of electron 54.0000003 magnetization 0.0000000
augmentation part 2.4738942 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5077
2.3572 1.0830 1.0830
free energy = -0.116423400171E+03 energy without entropy= -0.116435032301E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.2562528E-05 (-0.4847581E-05)
number of electron 54.0000003 magnetization 0.0000000
augmentation part 2.4738942 magnetization -0.0000000
free energy = -0.116423402734E+03 energy without entropy= -0.116435034578E+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 -93.8221 2 -58.5135 3 -58.9258 4 -59.4811 5 -59.5503
6 -59.5277 7 -42.0006 8 -42.1294 9 -42.0479 10 -41.7631
11 -41.8194 12 -41.8363 13 -41.8215 14 -41.8975 15 -41.8409
16 -41.7872 17 -41.7919 18 -41.8290 19 -80.2644 20 -80.3077
21 -80.2205
E-fermi : -6.0238 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 -25.4709 1.00000
2 -24.8348 1.00000
3 -24.7184 1.00000
4 -18.9306 1.00000
5 -17.0350 1.00000
6 -16.6391 1.00000
7 -16.4404 1.00000
8 -14.2292 1.00000
9 -12.9060 1.00000
10 -11.7535 1.00000
11 -11.5803 1.00000
12 -11.4892 1.00000
13 -10.8918 1.00000
14 -10.8254 1.00000
15 -10.6735 1.00000
16 -10.4937 1.00000
17 -10.3478 1.00000
18 -10.2878 1.00000
19 -9.7264 1.00000
20 -8.3546 1.00000
21 -7.6952 1.00000
22 -7.4938 1.00000
23 -7.0148 1.00000
24 -6.9167 1.00000
25 -6.7762 1.00000
26 -6.6575 1.00004
27 -6.1922 0.99996
28 -1.6983 -0.00000
29 -0.5045 0.00000
30 -0.1941 0.00000
31 -0.1379 0.00000
32 0.0385 0.00000
33 0.0622 0.00000
34 0.1032 0.00000
35 0.2402 0.00000
36 0.2881 0.00000
37 0.2960 0.00000
38 0.3384 0.00000
39 0.4359 0.00000
40 0.4475 0.00000
41 0.4617 0.00000
42 0.4724 0.00000
43 0.4895 0.00000
44 0.5101 0.00000
45 0.5462 0.00000
46 0.5872 0.00000
47 0.6465 0.00000
48 0.6668 0.00000
49 0.6878 0.00000
50 0.7148 0.00000
51 0.7277 0.00000
52 0.7872 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4709 1.00000
2 -24.8348 1.00000
3 -24.7184 1.00000
4 -18.9306 1.00000
5 -17.0350 1.00000
6 -16.6391 1.00000
7 -16.4404 1.00000
8 -14.2292 1.00000
9 -12.9060 1.00000
10 -11.7535 1.00000
11 -11.5803 1.00000
12 -11.4892 1.00000
13 -10.8918 1.00000
14 -10.8254 1.00000
15 -10.6735 1.00000
16 -10.4937 1.00000
17 -10.3478 1.00000
18 -10.2878 1.00000
19 -9.7264 1.00000
20 -8.3546 1.00000
21 -7.6952 1.00000
22 -7.4938 1.00000
23 -7.0148 1.00000
24 -6.9167 1.00000
25 -6.7762 1.00000
26 -6.6575 1.00004
27 -6.1922 0.99996
28 -1.6983 -0.00000
29 -0.5045 0.00000
30 -0.1941 0.00000
31 -0.1379 0.00000
32 0.0385 0.00000
33 0.0622 0.00000
34 0.1032 0.00000
35 0.2402 0.00000
36 0.2882 0.00000
37 0.2960 0.00000
38 0.3384 0.00000
39 0.4359 0.00000
40 0.4475 0.00000
41 0.4618 0.00000
42 0.4725 0.00000
43 0.4895 0.00000
44 0.5101 0.00000
45 0.5462 0.00000
46 0.5873 0.00000
47 0.6465 0.00000
48 0.6669 0.00000
49 0.6878 0.00000
50 0.7148 0.00000
51 0.7277 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
19.645 27.416 -0.006 0.007 0.001 -0.011 0.013 0.001
27.416 38.266 -0.008 0.010 0.001 -0.015 0.018 0.001
-0.006 -0.008 4.355 0.002 -0.000 8.125 0.003 -0.001
0.007 0.010 0.002 4.356 0.001 0.003 8.127 0.001
0.001 0.001 -0.000 0.001 4.357 -0.001 0.001 8.128
-0.011 -0.015 8.125 0.003 -0.001 15.167 0.005 -0.002
0.013 0.018 0.003 8.127 0.001 0.005 15.171 0.002
0.001 0.001 -0.001 0.001 8.128 -0.002 0.002 15.173
pseudopotential strength for first ion, spin component: 2
19.645 27.416 -0.006 0.007 0.001 -0.011 0.013 0.001
27.416 38.266 -0.008 0.010 0.001 -0.015 0.018 0.001
-0.006 -0.008 4.355 0.002 -0.000 8.125 0.003 -0.001
0.007 0.010 0.002 4.356 0.001 0.003 8.127 0.001
0.001 0.001 -0.000 0.001 4.357 -0.001 0.001 8.128
-0.011 -0.015 8.125 0.003 -0.001 15.167 0.005 -0.002
0.013 0.018 0.003 8.127 0.001 0.005 15.171 0.002
0.001 0.001 -0.001 0.001 8.128 -0.002 0.002 15.173
total augmentation occupancy for first ion, spin component: 1
11.492 -5.915 -0.660 1.140 -0.112 0.285 -0.484 0.052
-5.915 3.238 0.500 -0.839 0.084 -0.198 0.327 -0.036
-0.660 0.500 5.195 0.457 0.020 -1.615 -0.245 -0.001
1.140 -0.839 0.457 5.171 0.227 -0.244 -1.610 -0.110
-0.112 0.084 0.020 0.227 5.712 -0.001 -0.111 -1.847
0.285 -0.198 -1.615 -0.244 -0.001 0.526 0.109 -0.002
-0.484 0.327 -0.245 -1.610 -0.111 0.109 0.522 0.046
0.052 -0.036 -0.001 -0.110 -1.847 -0.002 0.046 0.625
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000
0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000
------------------------ 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 1235.75439 2189.66178 1262.32318 36.35818 -278.87502 -236.40556
Hartree 1797.04716 2794.92414 2012.64759 8.98141 -230.35921 -200.62941
E(xc) -215.77861 -215.59239 -215.60821 0.24522 -0.10606 0.03452
Local -3591.76214 -5556.83272 -3844.66229 -43.70031 507.60420 435.81186
n-local -87.56464 -93.65365 -95.13489 -1.47752 -2.07468 -1.98187
augment 13.56794 15.45630 15.27957 0.34418 0.47479 0.46728
Kinetic 845.04700 862.61131 861.42843 -0.72970 3.26305 2.67758
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7447474 -2.4810969 -2.7824664 0.0214564 -0.0729215 -0.0256056
in kB -0.3664643 -0.3312631 -0.3715004 0.0028647 -0.0097361 -0.0034187
external PRESSURE = -0.3564093 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
-----------------------------------------------------------------------------------------------
-.154E+02 -.218E+02 0.470E+02 0.153E+02 0.234E+02 -.488E+02 -.758E-01 -.164E+01 0.185E+01 0.405E-02 0.463E-02 -.920E-03
0.136E+02 -.915E+01 0.152E+03 -.144E+02 0.619E+01 -.150E+03 0.565E+00 0.260E+01 -.193E+01 0.447E-02 0.739E-02 -.190E-02
-.713E+02 -.197E+03 0.706E+02 0.716E+02 0.197E+03 -.706E+02 -.130E+00 -.342E+00 0.183E+00 -.823E-03 -.433E-02 -.984E-02
0.948E+02 0.208E+03 -.851E+02 -.969E+02 -.213E+03 0.894E+02 0.228E+01 0.448E+01 -.431E+01 0.281E-02 0.243E-02 -.423E-02
-.236E+03 0.448E+02 0.400E+02 0.242E+03 -.459E+02 -.431E+02 -.587E+01 0.993E+00 0.308E+01 0.432E-02 -.865E-03 0.120E-02
0.219E+03 -.111E+03 -.888E+01 -.225E+03 0.114E+03 0.703E+01 0.567E+01 -.252E+01 0.185E+01 -.244E-02 0.251E-02 0.372E-02
0.191E+02 0.963E+01 0.839E+02 -.209E+02 -.113E+02 -.890E+02 0.173E+01 0.161E+01 0.506E+01 0.115E-02 0.149E-02 -.253E-04
-.124E+02 -.582E+02 0.567E+02 0.129E+02 0.617E+02 -.612E+02 -.426E+00 -.349E+01 0.446E+01 0.101E-03 -.105E-02 -.131E-03
-.320E+02 -.585E+02 -.377E+02 0.337E+02 0.605E+02 0.424E+02 -.182E+01 -.207E+01 -.488E+01 0.334E-03 -.417E-03 -.488E-03
-.308E+02 0.786E+02 -.181E+02 0.346E+02 -.827E+02 0.188E+02 -.382E+01 0.405E+01 -.741E+00 0.602E-03 0.416E-03 -.666E-03
0.301E+02 0.147E+02 -.741E+02 -.312E+02 -.123E+02 0.791E+02 0.101E+01 -.247E+01 -.499E+01 0.370E-03 0.112E-02 0.474E-04
0.688E+02 0.546E+02 0.139E+02 -.738E+02 -.570E+02 -.159E+02 0.483E+01 0.234E+01 0.188E+01 0.293E-03 0.390E-03 -.566E-03
-.543E+02 0.682E+02 -.414E+01 0.560E+02 -.736E+02 0.478E+01 -.174E+01 0.533E+01 -.624E+00 0.842E-03 0.846E-03 -.238E-03
-.392E+02 -.128E+01 0.698E+02 0.387E+02 0.234E+01 -.753E+02 0.575E+00 -.111E+01 0.547E+01 0.579E-03 0.257E-03 -.452E-03
-.788E+02 -.341E+02 -.214E+02 0.829E+02 0.376E+02 0.234E+02 -.403E+01 -.346E+01 -.196E+01 0.285E-03 -.437E-03 -.287E-03
0.824E+02 0.258E+02 -.932E+01 -.864E+02 -.295E+02 0.974E+01 0.410E+01 0.374E+01 -.392E+00 -.147E-03 0.157E-02 0.367E-03
0.438E+02 -.662E+02 -.402E+02 -.451E+02 0.706E+02 0.433E+02 0.139E+01 -.448E+01 -.309E+01 -.344E-03 -.793E-04 -.603E-04
0.389E+02 -.399E+02 0.583E+02 -.386E+02 0.416E+02 -.634E+02 -.371E+00 -.164E+01 0.527E+01 0.185E-03 0.820E-03 -.316E-03
0.623E+02 0.165E+03 0.224E+03 -.631E+02 -.168E+03 -.260E+03 0.938E+00 0.280E+01 0.356E+02 -.111E-02 0.161E-02 0.336E-03
-.146E+03 0.171E+02 -.227E+03 0.142E+03 -.155E+02 0.263E+03 0.360E+01 -.154E+01 -.358E+02 0.375E-03 0.763E-03 -.215E-02
0.480E+02 -.927E+02 -.261E+03 -.349E+02 0.936E+02 0.296E+03 -.131E+02 -.744E+00 -.346E+02 0.913E-02 0.127E-01 -.358E-02
-----------------------------------------------------------------------------------------------
0.469E+01 -.249E+01 0.286E+02 0.284E-13 0.568E-13 -.568E-13 -.470E+01 0.243E+01 -.286E+02 0.250E-01 0.317E-01 -.202E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24747 10.28985 10.30954 -0.211252 -0.034760 0.051375
6.46749 11.39695 8.83299 -0.188571 -0.348996 -0.236318
6.98529 12.62245 8.94211 0.195257 0.433751 0.196257
5.09770 7.92895 10.75923 0.121560 -0.054121 -0.000057
8.88236 9.86242 10.39029 -0.066837 -0.062298 -0.015455
3.99685 11.51665 10.94404 0.012557 0.058677 0.005110
6.12777 11.08201 7.83936 -0.006525 -0.075492 0.010655
7.06996 13.29558 8.08412 0.036006 0.019635 -0.023204
7.34311 13.02772 9.90140 -0.067893 -0.088705 -0.158744
5.84659 7.13587 10.90399 -0.003539 -0.066733 0.031106
4.90494 8.41698 11.72709 -0.053628 -0.038755 0.075395
4.16601 7.48051 10.39419 -0.084982 -0.048283 -0.064012
9.21878 8.82300 10.51183 0.004744 -0.067915 0.015608
8.75355 10.07594 9.31685 0.079478 -0.044039 -0.036806
9.66079 10.53465 10.77512 0.009777 0.061985 0.118714
3.18852 10.77002 11.02292 0.049374 -0.034426 0.029659
3.72628 12.39490 11.55238 0.056684 -0.064556 -0.007860
4.08047 11.83450 9.88665 -0.103087 0.022753 0.136111
5.57128 8.86762 9.78895 0.114497 0.253101 -0.117624
7.66451 10.07025 11.11386 0.131325 0.058188 0.027366
5.24206 10.98853 11.42409 -0.024946 0.120986 -0.037274
-----------------------------------------------------------------------------------
total drift: 0.011566 -0.020089 -0.006064
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4234027336 eV
energy without entropy= -116.4350345783 energy(sigma->0) = -116.42728002
d Force = 0.2741991E-02[-0.519E-04, 0.554E-02] d Energy = 0.2741657E-02 0.334E-06
d Force =-0.9474118E-01[-0.652E-01,-0.124E+00] d Ewald =-0.9477582E-01 0.346E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4391667E-02 (-0.3957751E-01)
number of electron 54.0000003 magnetization 0.0000000
augmentation part 2.4743225 magnetization 0.0000000
free energy = -0.116427791838E+03 energy without entropy= -0.116439421583E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 2) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.5383991E-03 (-0.7565572E-03)
number of electron 54.0000003 magnetization 0.0000000
augmentation part 2.4740143 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1916
1.1916
free energy = -0.116428330237E+03 energy without entropy= -0.116439959540E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.2973222E-04 (-0.2004803E-04)
number of electron 54.0000003 magnetization -0.0000000
augmentation part 2.4741135 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6486
0.9938 2.3034
free energy = -0.116428300505E+03 energy without entropy= -0.116439930251E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4267141E-04 (-0.1170347E-04)
number of electron 54.0000003 magnetization -0.0000000
augmentation part 2.4741607 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5864
2.3448 1.0975 1.3170
free energy = -0.116428343176E+03 energy without entropy= -0.116439972872E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6978941E-05 (-0.1935035E-05)
number of electron 54.0000003 magnetization -0.0000000
augmentation part 2.4741607 magnetization 0.0000000
free energy = -0.116428350155E+03 energy without entropy= -0.116439979357E+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 -93.8144 2 -58.5143 3 -58.9307 4 -59.4806 5 -59.5444
6 -59.5265 7 -42.0108 8 -42.1475 9 -42.0702 10 -41.7724
11 -41.8184 12 -41.8305 13 -41.8143 14 -41.9020 15 -41.8247
16 -41.7957 17 -41.7969 18 -41.8446 19 -80.2549 20 -80.3007
21 -80.2259
E-fermi : -6.0193 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 -25.4662 1.00000
2 -24.8289 1.00000
3 -24.7147 1.00000
4 -18.9174 1.00000
5 -17.0373 1.00000
6 -16.6383 1.00000
7 -16.4460 1.00000
8 -14.2409 1.00000
9 -12.9074 1.00000
10 -11.7485 1.00000
11 -11.5830 1.00000
12 -11.4935 1.00000
13 -10.8906 1.00000
14 -10.8201 1.00000
15 -10.6679 1.00000
16 -10.4891 1.00000
17 -10.3522 1.00000
18 -10.2872 1.00000
19 -9.7203 1.00000
20 -8.3673 1.00000
21 -7.6980 1.00000
22 -7.4935 1.00000
23 -7.0036 1.00000
24 -6.9172 1.00000
25 -6.7751 1.00000
26 -6.6557 1.00003
27 -6.1877 0.99997
28 -1.7173 -0.00000
29 -0.5045 0.00000
30 -0.1915 0.00000
31 -0.1387 0.00000
32 0.0403 0.00000
33 0.0624 0.00000
34 0.1068 0.00000
35 0.2460 0.00000
36 0.2920 0.00000
37 0.3007 0.00000
38 0.3392 0.00000
39 0.4383 0.00000
40 0.4505 0.00000
41 0.4642 0.00000
42 0.4770 0.00000
43 0.4918 0.00000
44 0.5158 0.00000
45 0.5520 0.00000
46 0.5906 0.00000
47 0.6534 0.00000
48 0.6707 0.00000
49 0.6900 0.00000
50 0.7179 0.00000
51 0.7310 0.00000
52 0.7896 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4662 1.00000
2 -24.8289 1.00000
3 -24.7147 1.00000
4 -18.9174 1.00000
5 -17.0373 1.00000
6 -16.6383 1.00000
7 -16.4460 1.00000
8 -14.2409 1.00000
9 -12.9074 1.00000
10 -11.7485 1.00000
11 -11.5830 1.00000
12 -11.4935 1.00000
13 -10.8906 1.00000
14 -10.8201 1.00000
15 -10.6679 1.00000
16 -10.4891 1.00000
17 -10.3522 1.00000
18 -10.2872 1.00000
19 -9.7203 1.00000
20 -8.3673 1.00000
21 -7.6980 1.00000
22 -7.4935 1.00000
23 -7.0036 1.00000
24 -6.9172 1.00000
25 -6.7751 1.00000
26 -6.6557 1.00003
27 -6.1877 0.99997
28 -1.7173 -0.00000
29 -0.5045 0.00000
30 -0.1915 0.00000
31 -0.1387 0.00000
32 0.0403 0.00000
33 0.0624 0.00000
34 0.1068 0.00000
35 0.2460 0.00000
36 0.2920 0.00000
37 0.3007 0.00000
38 0.3392 0.00000
39 0.4383 0.00000
40 0.4505 0.00000
41 0.4642 0.00000
42 0.4770 0.00000
43 0.4918 0.00000
44 0.5158 0.00000
45 0.5520 0.00000
46 0.5906 0.00000
47 0.6535 0.00000
48 0.6707 0.00000
49 0.6900 0.00000
50 0.7179 0.00000
51 0.7310 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
19.645 27.415 -0.005 0.007 0.000 -0.010 0.013 0.001
27.415 38.265 -0.008 0.010 0.001 -0.014 0.018 0.001
-0.005 -0.008 4.355 0.002 -0.000 8.125 0.003 -0.001
0.007 0.010 0.002 4.356 0.001 0.003 8.127 0.001
0.000 0.001 -0.000 0.001 4.357 -0.001 0.001 8.128
-0.010 -0.014 8.125 0.003 -0.001 15.167 0.005 -0.002
0.013 0.018 0.003 8.127 0.001 0.005 15.171 0.002
0.001 0.001 -0.001 0.001 8.128 -0.002 0.002 15.172
pseudopotential strength for first ion, spin component: 2
19.645 27.415 -0.005 0.007 0.000 -0.010 0.013 0.001
27.415 38.265 -0.008 0.010 0.001 -0.014 0.018 0.001
-0.005 -0.008 4.355 0.002 -0.000 8.125 0.003 -0.001
0.007 0.010 0.002 4.356 0.001 0.003 8.127 0.001
0.000 0.001 -0.000 0.001 4.357 -0.001 0.001 8.128
-0.010 -0.014 8.125 0.003 -0.001 15.167 0.005 -0.002
0.013 0.018 0.003 8.127 0.001 0.005 15.171 0.002
0.001 0.001 -0.001 0.001 8.128 -0.002 0.002 15.172
total augmentation occupancy for first ion, spin component: 1
11.516 -5.929 -0.650 1.136 -0.130 0.282 -0.483 0.059
-5.929 3.245 0.494 -0.837 0.094 -0.196 0.327 -0.040
-0.650 0.494 5.210 0.455 0.012 -1.620 -0.244 0.002
1.136 -0.837 0.455 5.189 0.212 -0.243 -1.617 -0.105
-0.130 0.094 0.012 0.212 5.709 0.002 -0.105 -1.846
0.282 -0.196 -1.620 -0.243 0.002 0.528 0.109 -0.003
-0.483 0.327 -0.244 -1.617 -0.105 0.109 0.525 0.044
0.059 -0.040 0.002 -0.105 -1.846 -0.003 0.044 0.625
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
------------------------ 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 1235.60655 2188.75630 1262.46946 34.57661 -278.09650 -236.82646
Hartree 1797.08655 2794.52582 2012.18599 8.06280 -229.80619 -200.59448
E(xc) -215.78763 -215.60564 -215.61850 0.24354 -0.10318 0.03456
Local -3591.64400 -5555.72504 -3844.15590 -41.20943 506.30238 436.13868
n-local -87.59720 -93.64189 -95.16530 -1.49824 -2.08739 -2.01337
augment 13.57150 15.45775 15.28650 0.35117 0.47412 0.47056
Kinetic 845.04683 862.68730 861.51274 -0.57589 3.18470 2.72835
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7732527 -2.6012537 -2.5408705 -0.0494400 -0.1320579 -0.0621611
in kB -0.3702702 -0.3473058 -0.3392438 -0.0066010 -0.0176317 -0.0082994
external PRESSURE = -0.3522733 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
-----------------------------------------------------------------------------------------------
-.157E+02 -.221E+02 0.469E+02 0.155E+02 0.237E+02 -.487E+02 0.121E-01 -.168E+01 0.192E+01 -.146E-02 0.171E-03 -.403E-03
0.134E+02 -.979E+01 0.151E+03 -.141E+02 0.700E+01 -.150E+03 0.613E+00 0.267E+01 -.195E+01 -.191E-02 -.120E-02 -.219E-02
-.714E+02 -.196E+03 0.707E+02 0.716E+02 0.197E+03 -.707E+02 -.191E+00 -.444E+00 0.154E+00 0.198E-03 0.313E-02 -.331E-02
0.946E+02 0.208E+03 -.849E+02 -.968E+02 -.213E+03 0.892E+02 0.225E+01 0.451E+01 -.431E+01 0.109E-02 0.146E-03 -.190E-02
-.236E+03 0.451E+02 0.398E+02 0.242E+03 -.462E+02 -.428E+02 -.584E+01 0.101E+01 0.308E+01 -.514E-04 -.117E-02 0.830E-03
0.219E+03 -.111E+03 -.941E+01 -.225E+03 0.114E+03 0.760E+01 0.569E+01 -.250E+01 0.185E+01 -.328E-02 0.147E-02 0.194E-02
0.191E+02 0.965E+01 0.840E+02 -.208E+02 -.114E+02 -.891E+02 0.173E+01 0.161E+01 0.508E+01 -.748E-04 0.219E-03 -.358E-03
-.124E+02 -.579E+02 0.571E+02 0.128E+02 0.614E+02 -.616E+02 -.414E+00 -.346E+01 0.452E+01 -.159E-04 0.284E-03 -.370E-03
-.318E+02 -.585E+02 -.377E+02 0.336E+02 0.606E+02 0.425E+02 -.181E+01 -.209E+01 -.491E+01 -.327E-04 0.450E-03 0.133E-04
-.309E+02 0.786E+02 -.179E+02 0.348E+02 -.828E+02 0.187E+02 -.385E+01 0.406E+01 -.729E+00 0.182E-03 -.239E-03 -.223E-03
0.302E+02 0.148E+02 -.740E+02 -.312E+02 -.124E+02 0.791E+02 0.102E+01 -.246E+01 -.499E+01 -.147E-03 0.603E-03 0.522E-03
0.688E+02 0.546E+02 0.142E+02 -.736E+02 -.569E+02 -.161E+02 0.482E+01 0.233E+01 0.190E+01 -.305E-03 -.141E-03 -.338E-03
-.542E+02 0.682E+02 -.419E+01 0.560E+02 -.735E+02 0.484E+01 -.175E+01 0.532E+01 -.621E+00 0.914E-04 -.138E-03 -.562E-04
-.394E+02 -.124E+01 0.698E+02 0.389E+02 0.232E+01 -.754E+02 0.540E+00 -.111E+01 0.549E+01 -.508E-04 -.509E-04 -.474E-03
-.788E+02 -.341E+02 -.215E+02 0.828E+02 0.375E+02 0.236E+02 -.401E+01 -.345E+01 -.197E+01 0.149E-03 0.269E-04 0.962E-04
0.823E+02 0.259E+02 -.951E+01 -.864E+02 -.298E+02 0.994E+01 0.410E+01 0.375E+01 -.403E+00 -.661E-04 0.852E-03 0.211E-03
0.438E+02 -.661E+02 -.403E+02 -.452E+02 0.705E+02 0.434E+02 0.140E+01 -.448E+01 -.310E+01 -.335E-03 -.340E-03 -.183E-03
0.390E+02 -.400E+02 0.583E+02 -.388E+02 0.417E+02 -.635E+02 -.348E+00 -.166E+01 0.529E+01 -.418E-03 0.202E-03 0.366E-03
0.628E+02 0.165E+03 0.224E+03 -.636E+02 -.168E+03 -.259E+03 0.987E+00 0.278E+01 0.355E+02 -.728E-03 0.578E-02 -.185E-02
-.146E+03 0.171E+02 -.227E+03 0.142E+03 -.155E+02 0.263E+03 0.369E+01 -.152E+01 -.357E+02 0.544E-03 -.650E-04 0.141E-02
0.475E+02 -.934E+02 -.261E+03 -.344E+02 0.943E+02 0.296E+03 -.132E+02 -.839E+00 -.345E+02 -.544E-03 0.610E-02 -.162E-02
-----------------------------------------------------------------------------------------------
0.456E+01 -.239E+01 0.284E+02 0.711E-14 0.426E-13 0.000E+00 -.454E+01 0.235E+01 -.284E+02 -.715E-02 0.161E-01 -.789E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24657 10.29298 10.30881 -0.166956 -0.094266 0.073832
6.46662 11.39618 8.83296 -0.084244 -0.116615 -0.212810
6.98696 12.62517 8.93960 0.069461 0.171041 0.156139
5.09873 7.92844 10.75814 0.094072 -0.001781 -0.039714
8.88222 9.85986 10.39203 -0.011417 -0.047071 0.029088
3.99529 11.51733 10.94678 0.022408 0.055385 0.042823
6.12835 11.08163 7.84005 -0.016065 -0.089156 -0.021130
7.06947 13.29042 8.07721 0.051568 0.065617 -0.041003
7.34144 13.03163 9.89761 -0.043410 -0.061451 -0.125453
5.84881 7.13748 10.90012 0.013249 -0.089551 0.038971
4.90481 8.41503 11.72669 -0.053105 -0.045823 0.069851
4.16760 7.48073 10.38933 -0.070004 -0.048397 -0.045153
9.21963 8.82048 10.51374 -0.005036 -0.062065 0.026860
8.76004 10.07218 9.31889 0.051839 -0.029155 -0.073503
9.65977 10.53297 10.77949 0.002212 0.040604 0.106775
3.18950 10.76943 11.02758 0.033332 -0.055463 0.031375
3.72338 12.39426 11.55551 0.059089 -0.052654 0.010081
4.07410 11.83663 9.89154 -0.090790 0.032703 0.075281
5.57093 8.87070 9.78895 0.101144 0.229219 -0.107664
7.66426 10.06957 11.11326 0.092284 0.062763 0.010142
5.24333 10.99224 11.42271 -0.049632 0.136116 -0.004789
-----------------------------------------------------------------------------------
total drift: 0.012688 -0.021888 -0.012664
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4283501554 eV
energy without entropy= -116.4399793567 energy(sigma->0) = -116.43222656
d Force = 0.4910653E-02[ 0.380E-02, 0.602E-02] d Energy = 0.4947422E-02-0.368E-04
d Force = 0.9070077E+00[ 0.916E+00, 0.898E+00] d Ewald = 0.9069998E+00 0.786E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004947 1 .order -0.004911 -0.006022 -0.003799
(g-gl).g = 0.399E-01 g.g = 0.403E-01 gl.gl = 0.220E-01
g(Force) = 0.403E-01 g(Stress)= 0.000E+00 ortho =-0.107E-03
gamma = 1.81900
trial = 0.15031
opt step = 0.40728 (harmonic = 0.40728) maximal distance =0.01759665
next E = -116.431561 (d E = -0.00816)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1839732E-02 (-0.1157585E+00)
number of electron 54.0000000 magnetization -0.0000000
augmentation part 2.4749723 magnetization 0.0000000
free energy = -0.116430182908E+03 energy without entropy= -0.116441808905E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1549154E-02 (-0.2188007E-02)
number of electron 54.0000000 magnetization -0.0000000
augmentation part 2.4744964 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1754
1.1754
free energy = -0.116431732062E+03 energy without entropy= -0.116443357397E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1075139E-03 (-0.6806023E-04)
number of electron 54.0000000 magnetization -0.0000000
augmentation part 2.4746217 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6596
0.9773 2.3420
free energy = -0.116431624548E+03 energy without entropy= -0.116443250430E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.8760544E-04 (-0.3622854E-04)
number of electron 54.0000000 magnetization -0.0000000
augmentation part 2.4746821 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5406
2.3049 1.1012 1.2158
free energy = -0.116431712153E+03 energy without entropy= -0.116443338178E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.2183885E-05 (-0.6106011E-05)
number of electron 54.0000000 magnetization -0.0000000
augmentation part 2.4746821 magnetization -0.0000000
free energy = -0.116431714337E+03 energy without entropy= -0.116443339587E+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 -93.8013 2 -58.5145 3 -58.9386 4 -59.4816 5 -59.5328
6 -59.5247 7 -42.0287 8 -42.1748 9 -42.1095 10 -41.7920
11 -41.8207 12 -41.8242 13 -41.7997 14 -41.9084 15 -41.7955
16 -41.8113 17 -41.8061 18 -41.8734 19 -80.2401 20 -80.2890
21 -80.2338
E-fermi : -6.0118 XC(G=0): -0.2601 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4589 1.00000
2 -24.8207 1.00000
3 -24.7067 1.00000
4 -18.8937 1.00000
5 -17.0414 1.00000
6 -16.6396 1.00000
7 -16.4543 1.00000
8 -14.2605 1.00000
9 -12.9102 1.00000
10 -11.7407 1.00000
11 -11.5880 1.00000
12 -11.5008 1.00000
13 -10.8900 1.00000
14 -10.8109 1.00000
15 -10.6580 1.00000
16 -10.4817 1.00000
17 -10.3609 1.00000
18 -10.2854 1.00000
19 -9.7093 1.00000
20 -8.3889 1.00000
21 -7.7038 1.00000
22 -7.4933 1.00000
23 -6.9836 1.00000
24 -6.9177 1.00000
25 -6.7743 1.00000
26 -6.6525 1.00003
27 -6.1801 0.99997
28 -1.7492 -0.00000
29 -0.5065 0.00000
30 -0.1900 0.00000
31 -0.1402 0.00000
32 0.0399 0.00000
33 0.0605 0.00000
34 0.1077 0.00000
35 0.2511 0.00000
36 0.2917 0.00000
37 0.3037 0.00000
38 0.3391 0.00000
39 0.4348 0.00000
40 0.4529 0.00000
41 0.4613 0.00000
42 0.4765 0.00000
43 0.4912 0.00000
44 0.5176 0.00000
45 0.5574 0.00000
46 0.5894 0.00000
47 0.6582 0.00000
48 0.6724 0.00000
49 0.6954 0.00000
50 0.7152 0.00000
51 0.7366 0.00000
52 0.7878 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 -24.8207 1.00000
3 -24.7067 1.00000
4 -18.8937 1.00000
5 -17.0414 1.00000
6 -16.6396 1.00000
7 -16.4543 1.00000
8 -14.2605 1.00000
9 -12.9102 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
19.644 27.414 -0.005 0.007 0.000 -0.010 0.013 0.001
27.414 38.263 -0.007 0.010 0.001 -0.014 0.019 0.001
-0.005 -0.007 4.355 0.002 -0.000 8.125 0.003 -0.001
0.007 0.010 0.002 4.356 0.001 0.003 8.127 0.001
0.000 0.001 -0.000 0.001 4.357 -0.001 0.001 8.128
-0.010 -0.014 8.125 0.003 -0.001 15.167 0.005 -0.001
0.013 0.019 0.003 8.127 0.001 0.005 15.172 0.002
0.001 0.001 -0.001 0.001 8.128 -0.001 0.002 15.172
pseudopotential strength for first ion, spin component: 2
19.644 27.414 -0.005 0.007 0.000 -0.010 0.013 0.001
27.414 38.263 -0.007 0.010 0.001 -0.014 0.019 0.001
-0.005 -0.007 4.355 0.002 -0.000 8.125 0.003 -0.001
0.007 0.010 0.002 4.356 0.001 0.003 8.127 0.001
0.000 0.001 -0.000 0.001 4.357 -0.001 0.001 8.128
-0.010 -0.014 8.125 0.003 -0.001 15.167 0.005 -0.001
0.013 0.019 0.003 8.127 0.001 0.005 15.172 0.002
0.001 0.001 -0.001 0.001 8.128 -0.001 0.002 15.172
total augmentation occupancy for first ion, spin component: 1
11.556 -5.951 -0.635 1.123 -0.163 0.277 -0.479 0.072
-5.951 3.256 0.485 -0.831 0.114 -0.194 0.325 -0.048
-0.635 0.485 5.236 0.451 0.001 -1.630 -0.243 0.006
1.123 -0.831 0.451 5.221 0.187 -0.243 -1.628 -0.096
-0.163 0.114 0.001 0.187 5.702 0.006 -0.096 -1.843
0.277 -0.194 -1.630 -0.243 0.006 0.532 0.109 -0.005
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0.072 -0.048 0.006 -0.096 -1.843 -0.005 0.041 0.624
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
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0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
------------------------ 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 1235.32042 2187.20385 1262.71635 31.53926 -276.72734 -237.56393
Hartree 1797.11054 2793.82902 2011.37904 6.49814 -228.84795 -200.53446
E(xc) -215.80207 -215.62716 -215.63546 0.24073 -0.09820 0.03453
Local -3591.36923 -5553.80703 -3843.28013 -36.96075 504.03387 436.71121
n-local -87.65322 -93.63003 -95.20080 -1.53396 -2.10351 -2.06589
augment 13.57722 15.45930 15.29758 0.36288 0.47294 0.47618
Kinetic 845.03158 862.80053 861.63647 -0.31384 3.04627 2.81474
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8406083 -2.8273727 -2.1428222 -0.1675510 -0.2239250 -0.1276187
in kB -0.3792632 -0.3774960 -0.2860984 -0.0223705 -0.0298973 -0.0170390
external PRESSURE = -0.3476192 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
-----------------------------------------------------------------------------------------------
-.160E+02 -.226E+02 0.467E+02 0.158E+02 0.241E+02 -.486E+02 0.167E+00 -.175E+01 0.205E+01 -.423E-02 -.598E-03 0.475E-03
0.131E+02 -.109E+02 0.151E+03 -.137E+02 0.838E+01 -.149E+03 0.693E+00 0.279E+01 -.196E+01 -.465E-02 -.223E-02 -.262E-02
-.714E+02 -.195E+03 0.708E+02 0.716E+02 0.195E+03 -.708E+02 -.295E+00 -.620E+00 0.105E+00 -.688E-03 0.537E-02 -.481E-02
0.943E+02 0.209E+03 -.846E+02 -.965E+02 -.213E+03 0.888E+02 0.221E+01 0.457E+01 -.432E+01 0.861E-04 -.168E-02 -.161E-02
-.236E+03 0.457E+02 0.394E+02 0.242E+03 -.467E+02 -.424E+02 -.579E+01 0.102E+01 0.308E+01 -.282E-02 -.221E-02 0.250E-02
0.219E+03 -.110E+03 -.103E+02 -.225E+03 0.113E+03 0.857E+01 0.572E+01 -.247E+01 0.185E+01 -.576E-02 0.129E-02 0.330E-02
0.190E+02 0.969E+01 0.841E+02 -.208E+02 -.114E+02 -.893E+02 0.173E+01 0.162E+01 0.511E+01 -.542E-03 0.168E-03 -.438E-03
-.123E+02 -.574E+02 0.577E+02 0.127E+02 0.609E+02 -.624E+02 -.393E+00 -.341E+01 0.461E+01 -.215E-03 0.561E-03 -.307E-03
-.316E+02 -.587E+02 -.378E+02 0.334E+02 0.608E+02 0.427E+02 -.180E+01 -.212E+01 -.496E+01 -.329E-03 0.756E-03 0.183E-03
-.311E+02 0.786E+02 -.176E+02 0.351E+02 -.828E+02 0.184E+02 -.389E+01 0.406E+01 -.707E+00 -.111E-03 -.776E-03 -.820E-04
0.302E+02 0.149E+02 -.740E+02 -.313E+02 -.125E+02 0.790E+02 0.102E+01 -.244E+01 -.499E+01 -.573E-03 0.759E-03 0.115E-02
0.686E+02 0.545E+02 0.145E+02 -.735E+02 -.569E+02 -.165E+02 0.480E+01 0.231E+01 0.194E+01 -.820E-03 -.551E-03 -.313E-03
-.542E+02 0.681E+02 -.426E+01 0.560E+02 -.735E+02 0.493E+01 -.176E+01 0.531E+01 -.617E+00 -.426E-03 -.412E-03 0.852E-04
-.397E+02 -.117E+01 0.698E+02 0.393E+02 0.227E+01 -.755E+02 0.478E+00 -.110E+01 0.553E+01 -.644E-03 -.111E-03 -.644E-03
-.786E+02 -.341E+02 -.218E+02 0.826E+02 0.375E+02 0.239E+02 -.398E+01 -.345E+01 -.199E+01 -.144E-03 0.129E-03 0.297E-03
0.822E+02 0.262E+02 -.984E+01 -.863E+02 -.301E+02 0.103E+02 0.411E+01 0.378E+01 -.423E+00 -.155E-04 0.116E-02 0.268E-03
0.440E+02 -.660E+02 -.405E+02 -.453E+02 0.704E+02 0.436E+02 0.142E+01 -.448E+01 -.311E+01 -.536E-03 -.828E-03 -.403E-03
0.393E+02 -.402E+02 0.583E+02 -.391E+02 0.419E+02 -.637E+02 -.309E+00 -.169E+01 0.534E+01 -.825E-03 0.379E-04 0.788E-03
0.635E+02 0.165E+03 0.223E+03 -.645E+02 -.168E+03 -.258E+03 0.107E+01 0.274E+01 0.354E+02 -.356E-02 0.797E-02 -.265E-02
-.145E+03 0.171E+02 -.226E+03 0.141E+03 -.156E+02 0.262E+03 0.385E+01 -.149E+01 -.357E+02 -.238E-02 -.150E-02 0.398E-02
0.468E+02 -.945E+02 -.260E+03 -.336E+02 0.956E+02 0.295E+03 -.133E+02 -.100E+01 -.344E+02 -.285E-02 0.816E-02 -.191E-02
-----------------------------------------------------------------------------------------------
0.432E+01 -.222E+01 0.281E+02 -.284E-13 -.284E-13 0.114E-12 -.426E+01 0.218E+01 -.282E+02 -.320E-01 0.155E-01 -.274E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24502 10.29834 10.30757 -0.084715 -0.195110 0.113825
6.46512 11.39486 8.83290 0.087940 0.267460 -0.177904
6.98982 12.62982 8.93531 -0.138479 -0.261946 0.088359
5.10049 7.92758 10.75629 0.047603 0.086274 -0.112140
8.88197 9.85550 10.39501 0.086708 -0.026400 0.107621
3.99261 11.51851 10.95146 0.039497 0.050683 0.108984
6.12935 11.08099 7.84122 -0.033028 -0.112672 -0.077400
7.06864 13.28159 8.06540 0.077270 0.143004 -0.071019
7.33859 13.03832 9.89113 -0.002278 -0.013825 -0.068539
5.85261 7.14023 10.89349 0.042242 -0.128986 0.051921
4.90459 8.41169 11.72599 -0.052609 -0.057639 0.060446
4.17031 7.48110 10.38102 -0.045312 -0.048592 -0.013589
9.22108 8.81616 10.51700 -0.021876 -0.052814 0.046032
8.77115 10.06574 9.32238 0.004984 -0.003951 -0.134951
9.65802 10.53009 10.78695 -0.010755 0.004408 0.085861
3.19117 10.76843 11.03555 0.006143 -0.091032 0.034003
3.71843 12.39315 11.56086 0.063236 -0.032750 0.040050
4.06320 11.84028 9.89991 -0.071476 0.049761 -0.027851
5.57032 8.87596 9.78895 0.075920 0.189237 -0.084612
7.66384 10.06840 11.11223 0.023779 0.068781 -0.017732
5.24550 10.99860 11.42034 -0.094796 0.166109 0.048634
-----------------------------------------------------------------------------------
total drift: 0.023463 -0.029455 -0.012761
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4317143373 eV
energy without entropy= -116.4433395871 energy(sigma->0) = -116.43558942
d Force = 0.3367269E-02[ 0.239E-03, 0.650E-02] d Energy = 0.3364182E-02 0.309E-05
d Force = 0.1591802E+01[ 0.162E+01, 0.157E+01] d Ewald = 0.1591764E+01 0.380E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3971733E-02 (-0.4738204E-01)
number of electron 54.0000001 magnetization -0.0000000
augmentation part 2.4748849 magnetization 0.0000000
free energy = -0.116435683887E+03 energy without entropy= -0.116447312431E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.6981022E-03 (-0.9549477E-03)
number of electron 54.0000001 magnetization -0.0000000
augmentation part 2.4754767 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0645
1.0645
free energy = -0.116436381989E+03 energy without entropy= -0.116448011075E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.6908390E-04 (-0.2654904E-04)
number of electron 54.0000001 magnetization -0.0000000
augmentation part 2.4752620 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6119
1.0024 2.2215
free energy = -0.116436312905E+03 energy without entropy= -0.116447942582E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3678229E-04 (-0.2451987E-04)
number of electron 54.0000001 magnetization -0.0000000
augmentation part 2.4751723 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3956
2.2279 0.9794 0.9794
free energy = -0.116436349687E+03 energy without entropy= -0.116447979413E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1718563E-06 (-0.5066831E-05)
number of electron 54.0000001 magnetization -0.0000000
augmentation part 2.4751723 magnetization 0.0000000
free energy = -0.116436349859E+03 energy without entropy= -0.116447979501E+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 -93.7981 2 -58.5018 3 -58.9256 4 -59.5001 5 -59.5303
6 -59.5213 7 -42.0254 8 -42.1399 9 -42.1194 10 -41.7981
11 -41.8237 12 -41.8220 13 -41.7950 14 -41.8882 15 -41.7859
16 -41.8060 17 -41.8170 18 -41.8727 19 -80.2562 20 -80.2851
21 -80.2378
E-fermi : -6.0172 XC(G=0): -0.2641 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4651 1.00000
2 -24.8218 1.00000
3 -24.7189 1.00000
4 -18.8909 1.00000
5 -17.0424 1.00000
6 -16.6483 1.00000
7 -16.4524 1.00000
8 -14.2453 1.00000
9 -12.9127 1.00000
10 -11.7417 1.00000
11 -11.5926 1.00000
12 -11.4985 1.00000
13 -10.8886 1.00000
14 -10.8055 1.00000
15 -10.6597 1.00000
16 -10.4796 1.00000
17 -10.3654 1.00000
18 -10.2877 1.00000
19 -9.7162 1.00000
20 -8.3731 1.00000
21 -7.7099 1.00000
22 -7.4941 1.00000
23 -6.9804 1.00000
24 -6.9065 1.00000
25 -6.7810 1.00000
26 -6.6528 1.00003
27 -6.1855 0.99997
28 -1.7282 -0.00000
29 -0.5051 0.00000
30 -0.1883 0.00000
31 -0.1375 0.00000
32 0.0419 0.00000
33 0.0591 0.00000
34 0.1076 0.00000
35 0.2495 0.00000
36 0.2841 0.00000
37 0.2982 0.00000
38 0.3364 0.00000
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41 0.4607 0.00000
42 0.4716 0.00000
43 0.4887 0.00000
44 0.5143 0.00000
45 0.5440 0.00000
46 0.5844 0.00000
47 0.6422 0.00000
48 0.6634 0.00000
49 0.6978 0.00000
50 0.7093 0.00000
51 0.7242 0.00000
52 0.7886 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4651 1.00000
2 -24.8218 1.00000
3 -24.7189 1.00000
4 -18.8909 1.00000
5 -17.0424 1.00000
6 -16.6483 1.00000
7 -16.4524 1.00000
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10 -11.7417 1.00000
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18 -10.2877 1.00000
19 -9.7162 1.00000
20 -8.3731 1.00000
21 -7.7099 1.00000
22 -7.4941 1.00000
23 -6.9804 1.00000
24 -6.9065 1.00000
25 -6.7810 1.00000
26 -6.6528 1.00003
27 -6.1855 0.99997
28 -1.7282 -0.00000
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31 -0.1375 0.00000
32 0.0419 0.00000
33 0.0591 0.00000
34 0.1076 0.00000
35 0.2495 0.00000
36 0.2841 0.00000
37 0.2982 0.00000
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40 0.4527 0.00000
41 0.4607 0.00000
42 0.4716 0.00000
43 0.4888 0.00000
44 0.5143 0.00000
45 0.5440 0.00000
46 0.5845 0.00000
47 0.6422 0.00000
48 0.6634 0.00000
49 0.6978 0.00000
50 0.7093 0.00000
51 0.7242 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
19.643 27.413 -0.005 0.007 0.000 -0.010 0.014 0.001
27.413 38.262 -0.007 0.010 0.000 -0.014 0.019 0.001
-0.005 -0.007 4.355 0.002 -0.000 8.125 0.003 -0.001
0.007 0.010 0.002 4.356 0.001 0.003 8.127 0.001
0.000 0.000 -0.000 0.001 4.357 -0.001 0.001 8.127
-0.010 -0.014 8.125 0.003 -0.001 15.167 0.006 -0.001
0.014 0.019 0.003 8.127 0.001 0.006 15.171 0.002
0.001 0.001 -0.001 0.001 8.127 -0.001 0.002 15.172
pseudopotential strength for first ion, spin component: 2
19.643 27.413 -0.005 0.007 0.000 -0.010 0.014 0.001
27.413 38.262 -0.007 0.010 0.000 -0.014 0.019 0.001
-0.005 -0.007 4.355 0.002 -0.000 8.125 0.003 -0.001
0.007 0.010 0.002 4.356 0.001 0.003 8.127 0.001
0.000 0.000 -0.000 0.001 4.357 -0.001 0.001 8.127
-0.010 -0.014 8.125 0.003 -0.001 15.167 0.006 -0.001
0.014 0.019 0.003 8.127 0.001 0.006 15.171 0.002
0.001 0.001 -0.001 0.001 8.127 -0.001 0.002 15.172
total augmentation occupancy for first ion, spin component: 1
11.576 -5.964 -0.667 1.112 -0.187 0.289 -0.473 0.082
-5.964 3.264 0.503 -0.825 0.128 -0.201 0.322 -0.053
-0.667 0.503 5.267 0.476 0.009 -1.642 -0.253 0.003
1.112 -0.825 0.476 5.214 0.188 -0.252 -1.626 -0.096
-0.187 0.128 0.009 0.188 5.702 0.003 -0.097 -1.843
0.289 -0.201 -1.642 -0.252 0.003 0.537 0.113 -0.004
-0.473 0.322 -0.253 -1.626 -0.097 0.113 0.528 0.041
0.082 -0.053 0.003 -0.096 -1.843 -0.004 0.041 0.624
total augmentation occupancy for first ion, spin component: 2
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0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
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-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000
------------------------ 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 1235.31548 2187.27687 1261.68286 30.31335 -274.20157 -237.13418
Hartree 1796.98845 2793.09375 2011.22050 5.38996 -227.96545 -200.36893
E(xc) -215.80232 -215.62991 -215.63562 0.23916 -0.09624 0.03501
Local -3591.21526 -5552.96827 -3842.27103 -34.62228 500.92457 436.17132
n-local -87.67642 -93.57870 -95.25969 -1.51721 -2.05217 -2.06352
augment 13.57926 15.45348 15.31296 0.36588 0.46356 0.47526
Kinetic 845.01310 862.72262 861.73206 -0.24792 2.83577 2.79107
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8535574 -2.6860255 -2.2738119 -0.0790706 -0.0915396 -0.0939573
in kB -0.3809921 -0.3586241 -0.3035875 -0.0105571 -0.0122219 -0.0125447
external PRESSURE = -0.3477346 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
-----------------------------------------------------------------------------------------------
-.162E+02 -.230E+02 0.462E+02 0.159E+02 0.246E+02 -.482E+02 0.276E+00 -.159E+01 0.211E+01 -.685E-02 -.708E-02 0.130E-02
0.132E+02 -.107E+02 0.151E+03 -.138E+02 0.808E+01 -.149E+03 0.682E+00 0.272E+01 -.193E+01 -.255E-02 -.133E-02 -.924E-03
-.717E+02 -.195E+03 0.709E+02 0.718E+02 0.195E+03 -.709E+02 -.297E+00 -.577E+00 0.212E-01 -.292E-02 -.361E-02 -.117E-02
0.940E+02 0.208E+03 -.842E+02 -.962E+02 -.213E+03 0.883E+02 0.219E+01 0.459E+01 -.431E+01 -.120E-02 -.313E-02 0.236E-03
-.236E+03 0.460E+02 0.392E+02 0.242E+03 -.470E+02 -.422E+02 -.580E+01 0.104E+01 0.303E+01 0.395E-03 -.592E-02 0.313E-02
0.219E+03 -.110E+03 -.106E+02 -.225E+03 0.113E+03 0.889E+01 0.572E+01 -.247E+01 0.182E+01 -.243E-02 -.269E-02 0.558E-02
0.190E+02 0.986E+01 0.840E+02 -.208E+02 -.116E+02 -.892E+02 0.174E+01 0.164E+01 0.511E+01 -.466E-03 -.661E-03 0.297E-03
-.123E+02 -.571E+02 0.578E+02 0.127E+02 0.606E+02 -.624E+02 -.388E+00 -.336E+01 0.459E+01 -.335E-03 -.256E-03 0.124E-03
-.316E+02 -.588E+02 -.377E+02 0.334E+02 0.609E+02 0.427E+02 -.180E+01 -.215E+01 -.497E+01 -.412E-03 -.179E-03 0.511E-03
-.311E+02 0.786E+02 -.175E+02 0.350E+02 -.827E+02 0.182E+02 -.388E+01 0.406E+01 -.703E+00 0.328E-03 -.166E-02 0.378E-03
0.302E+02 0.150E+02 -.739E+02 -.313E+02 -.127E+02 0.789E+02 0.103E+01 -.242E+01 -.498E+01 -.674E-03 0.297E-03 0.180E-02
0.685E+02 0.545E+02 0.146E+02 -.733E+02 -.568E+02 -.166E+02 0.478E+01 0.230E+01 0.194E+01 -.136E-02 -.119E-02 -.155E-03
-.541E+02 0.681E+02 -.429E+01 0.559E+02 -.735E+02 0.496E+01 -.176E+01 0.531E+01 -.611E+00 -.388E-03 -.140E-02 0.362E-03
-.399E+02 -.110E+01 0.697E+02 0.394E+02 0.218E+01 -.753E+02 0.448E+00 -.109E+01 0.551E+01 -.431E-03 -.999E-03 -.731E-03
-.785E+02 -.341E+02 -.219E+02 0.825E+02 0.375E+02 0.240E+02 -.397E+01 -.345E+01 -.200E+01 0.458E-03 -.376E-03 0.687E-03
0.821E+02 0.264E+02 -.997E+01 -.862E+02 -.303E+02 0.104E+02 0.409E+01 0.379E+01 -.426E+00 0.661E-03 0.147E-03 0.485E-03
0.441E+02 -.660E+02 -.406E+02 -.455E+02 0.705E+02 0.438E+02 0.143E+01 -.449E+01 -.312E+01 -.348E-04 -.176E-02 -.197E-03
0.395E+02 -.402E+02 0.583E+02 -.393E+02 0.420E+02 -.637E+02 -.281E+00 -.170E+01 0.534E+01 -.767E-03 -.100E-02 0.171E-02
0.641E+02 0.165E+03 0.223E+03 -.652E+02 -.168E+03 -.258E+03 0.113E+01 0.276E+01 0.354E+02 0.586E-03 0.786E-02 -.590E-02
-.145E+03 0.169E+02 -.226E+03 0.141E+03 -.153E+02 0.261E+03 0.391E+01 -.158E+01 -.356E+02 -.546E-02 -.762E-02 0.545E-02
0.460E+02 -.950E+02 -.260E+03 -.325E+02 0.963E+02 0.294E+03 -.135E+02 -.116E+01 -.343E+02 -.119E-01 0.412E-02 0.355E-02
-----------------------------------------------------------------------------------------------
0.429E+01 -.216E+01 0.280E+02 -.853E-13 -.142E-13 0.114E-12 -.423E+01 0.216E+01 -.281E+02 -.357E-01 -.284E-01 0.165E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24341 10.29917 10.30804 -0.001633 -0.091488 0.091117
6.46522 11.39679 8.83114 0.048691 0.141308 -0.100811
6.98993 12.62965 8.93399 -0.121745 -0.143638 -0.052966
5.10186 7.92798 10.75426 0.019980 0.086535 -0.120595
8.88268 9.85302 10.39758 0.096367 -0.000302 0.059480
3.99163 11.51961 10.95491 0.002047 0.019087 0.080218
6.12954 11.07957 7.84106 -0.031209 -0.105834 -0.096637
7.06896 13.27848 8.05868 0.079659 0.111101 0.005405
7.33711 13.04160 9.88716 0.013211 -0.003046 -0.026823
5.85495 7.14038 10.89062 0.028987 -0.103164 0.041267
4.90396 8.40942 11.72623 -0.041729 -0.067239 0.022391
4.17125 7.48082 10.37665 -0.003463 -0.028632 0.002591
9.22161 8.81345 10.51911 -0.026805 -0.049314 0.060035
8.77686 10.06242 9.32285 -0.004611 -0.004489 -0.092992
9.65702 10.52867 10.79160 -0.004578 -0.009191 0.079882
3.19208 10.76703 11.03994 0.010817 -0.082574 0.036112
3.71652 12.39226 11.56398 0.050714 0.002298 0.072532
4.05694 11.84263 9.90391 -0.061839 0.050612 -0.047893
5.57075 8.88048 9.78813 0.018549 0.074198 -0.064025
7.66385 10.06848 11.11154 -0.014913 0.064206 -0.018242
5.24568 11.00345 11.41961 -0.056498 0.139565 0.069953
-----------------------------------------------------------------------------------
total drift: 0.020052 -0.025585 -0.022091
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4363498594 eV
energy without entropy= -116.4479795010 energy(sigma->0) = -116.44022641
d Force = 0.4631453E-02[ 0.366E-02, 0.560E-02] d Energy = 0.4635522E-02-0.407E-05
d Force = 0.9653900E+00[ 0.973E+00, 0.958E+00] d Ewald = 0.9653899E+00 0.178E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004636 1 .order -0.004631 -0.005604 -0.003659
(g-gl).g = 0.262E-01 g.g = 0.272E-01 gl.gl = 0.403E-01
g(Force) = 0.272E-01 g(Stress)= 0.000E+00 ortho = 0.931E-03
gamma = 0.64962
trial = 0.20171
opt step = 0.58119 (harmonic = 0.58119) maximal distance =0.01645194
next E = -116.439788 (d E = -0.00807)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1074919E-02 (-0.1677622E+00)
number of electron 53.9999998 magnetization -0.0000000
augmentation part 2.4756489 magnetization 0.0000000
free energy = -0.116437424606E+03 energy without entropy= -0.116449063219E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2470018E-02 (-0.3372326E-02)
number of electron 53.9999998 magnetization 0.0000000
augmentation part 2.4769291 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0458
1.0458
free energy = -0.116439894625E+03 energy without entropy= -0.116451534275E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.2598626E-03 (-0.1038168E-03)
number of electron 53.9999998 magnetization 0.0000000
augmentation part 2.4764200 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6271
0.9862 2.2679
free energy = -0.116439634762E+03 energy without entropy= -0.116451275579E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8306133E-04 (-0.9165330E-04)
number of electron 53.9999998 magnetization 0.0000000
augmentation part 2.4762440 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3826
2.2310 0.9585 0.9585
free energy = -0.116439717823E+03 energy without entropy= -0.116451359698E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 5) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) : 0.8676424E-05 (-0.2032618E-04)
number of electron 53.9999998 magnetization 0.0000000
augmentation part 2.4763501 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3795
2.4164 1.1625 1.1625 0.7764
free energy = -0.116439709147E+03 energy without entropy= -0.116451350755E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.3570882E-05 (-0.5827092E-05)
number of electron 53.9999998 magnetization 0.0000000
augmentation part 2.4763501 magnetization -0.0000000
free energy = -0.116439705576E+03 energy without entropy= -0.116451346944E+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 -93.7925 2 -58.4785 3 -58.9020 4 -59.5331 5 -59.5260
6 -59.5178 7 -42.0176 8 -42.0702 9 -42.1362 10 -41.8135
11 -41.8339 12 -41.8223 13 -41.7885 14 -41.8519 15 -41.7708
16 -41.7953 17 -41.8368 18 -41.8706 19 -80.2904 20 -80.2729
21 -80.2479
E-fermi : -6.0276 XC(G=0): -0.2710 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4783 1.00000
2 -24.8232 1.00000
3 -24.7438 1.00000
4 -18.8853 1.00000
5 -17.0455 1.00000
6 -16.6662 1.00000
7 -16.4491 1.00000
8 -14.2158 1.00000
9 -12.9178 1.00000
10 -11.7463 1.00000
11 -11.6022 1.00000
12 -11.4923 1.00000
13 -10.8875 1.00000
14 -10.7962 1.00000
15 -10.6641 1.00000
16 -10.4768 1.00000
17 -10.3750 1.00000
18 -10.2911 1.00000
19 -9.7292 1.00000
20 -8.3433 1.00000
21 -7.7230 1.00000
22 -7.4976 1.00000
23 -6.9739 1.00000
24 -6.8868 1.00000
25 -6.7943 1.00000
26 -6.6522 1.00005
27 -6.1959 0.99995
28 -1.6879 -0.00000
29 -0.5040 0.00000
30 -0.1857 0.00000
31 -0.1324 0.00000
32 0.0424 0.00000
33 0.0611 0.00000
34 0.1065 0.00000
35 0.2436 0.00000
36 0.2713 0.00000
37 0.2877 0.00000
38 0.3340 0.00000
39 0.4276 0.00000
40 0.4485 0.00000
41 0.4549 0.00000
42 0.4621 0.00000
43 0.4833 0.00000
44 0.5062 0.00000
45 0.5346 0.00000
46 0.5762 0.00000
47 0.6247 0.00000
48 0.6474 0.00000
49 0.6895 0.00000
50 0.7028 0.00000
51 0.7116 0.00000
52 0.7866 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4783 1.00000
2 -24.8232 1.00000
3 -24.7438 1.00000
4 -18.8853 1.00000
5 -17.0455 1.00000
6 -16.6662 1.00000
7 -16.4491 1.00000
8 -14.2158 1.00000
9 -12.9178 1.00000
10 -11.7463 1.00000
11 -11.6022 1.00000
12 -11.4923 1.00000
13 -10.8875 1.00000
14 -10.7962 1.00000
15 -10.6641 1.00000
16 -10.4768 1.00000
17 -10.3750 1.00000
18 -10.2911 1.00000
19 -9.7292 1.00000
20 -8.3433 1.00000
21 -7.7230 1.00000
22 -7.4976 1.00000
23 -6.9739 1.00000
24 -6.8868 1.00000
25 -6.7943 1.00000
26 -6.6522 1.00005
27 -6.1959 0.99995
28 -1.6879 -0.00000
29 -0.5040 0.00000
30 -0.1857 0.00000
31 -0.1324 0.00000
32 0.0424 0.00000
33 0.0611 0.00000
34 0.1065 0.00000
35 0.2436 0.00000
36 0.2713 0.00000
37 0.2877 0.00000
38 0.3340 0.00000
39 0.4276 0.00000
40 0.4485 0.00000
41 0.4549 0.00000
42 0.4621 0.00000
43 0.4833 0.00000
44 0.5062 0.00000
45 0.5346 0.00000
46 0.5762 0.00000
47 0.6247 0.00000
48 0.6474 0.00000
49 0.6895 0.00000
50 0.7028 0.00000
51 0.7116 0.00000
52 0.7866 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.643 27.413 -0.006 0.008 0.000 -0.010 0.015 0.000
27.413 38.261 -0.008 0.011 0.000 -0.015 0.021 0.000
-0.006 -0.008 4.355 0.002 -0.000 8.125 0.003 -0.001
0.008 0.011 0.002 4.356 0.001 0.003 8.127 0.001
0.000 0.000 -0.000 0.001 4.356 -0.001 0.001 8.127
-0.010 -0.015 8.125 0.003 -0.001 15.167 0.006 -0.001
0.015 0.021 0.003 8.127 0.001 0.006 15.171 0.002
0.000 0.000 -0.001 0.001 8.127 -0.001 0.002 15.172
pseudopotential strength for first ion, spin component: 2
19.643 27.413 -0.006 0.008 0.000 -0.010 0.015 0.000
27.413 38.261 -0.008 0.011 0.000 -0.015 0.021 0.000
-0.006 -0.008 4.355 0.002 -0.000 8.125 0.003 -0.001
0.008 0.011 0.002 4.356 0.001 0.003 8.127 0.001
0.000 0.000 -0.000 0.001 4.356 -0.001 0.001 8.127
-0.010 -0.015 8.125 0.003 -0.001 15.167 0.006 -0.001
0.015 0.021 0.003 8.127 0.001 0.006 15.171 0.002
0.000 0.000 -0.001 0.001 8.127 -0.001 0.002 15.172
total augmentation occupancy for first ion, spin component: 1
11.617 -5.991 -0.738 1.085 -0.235 0.316 -0.461 0.100
-5.991 3.282 0.545 -0.809 0.156 -0.216 0.315 -0.064
-0.738 0.545 5.329 0.526 0.028 -1.665 -0.272 -0.004
1.085 -0.809 0.526 5.198 0.193 -0.271 -1.621 -0.099
-0.235 0.156 0.028 0.193 5.702 -0.004 -0.099 -1.843
0.316 -0.216 -1.665 -0.271 -0.004 0.546 0.120 -0.001
-0.461 0.315 -0.272 -1.621 -0.099 0.120 0.527 0.042
0.100 -0.064 -0.004 -0.099 -1.843 -0.001 0.042 0.624
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
------------------------ 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 1235.28480 2187.42286 1259.71108 28.02101 -269.43979 -236.33152
Hartree 1796.72203 2791.70888 2010.91825 3.31694 -226.29570 -200.06271
E(xc) -215.80204 -215.63423 -215.63507 0.23617 -0.09261 0.03574
Local -3590.85380 -5551.39912 -3840.34933 -30.25541 495.05814 435.16525
n-local -87.70726 -93.46819 -95.34929 -1.48327 -1.95677 -2.05242
augment 13.58349 15.44323 15.34258 0.37145 0.44557 0.47334
Kinetic 844.97294 862.55597 861.91555 -0.12763 2.43487 2.74141
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8556948 -2.4264509 -2.5020857 0.0792605 0.1537121 -0.0308911
in kB -0.3812774 -0.3239671 -0.3340654 0.0105824 0.0205228 -0.0041244
external PRESSURE = -0.3464366 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
-----------------------------------------------------------------------------------------------
-.165E+02 -.239E+02 0.452E+02 0.162E+02 0.253E+02 -.474E+02 0.479E+00 -.128E+01 0.224E+01 -.232E-02 -.997E-02 0.771E-02
0.134E+02 -.102E+02 0.151E+03 -.141E+02 0.750E+01 -.149E+03 0.662E+00 0.261E+01 -.187E+01 -.269E-02 -.337E-02 0.120E-02
-.722E+02 -.195E+03 0.709E+02 0.724E+02 0.196E+03 -.711E+02 -.301E+00 -.501E+00 -.135E+00 -.270E-02 -.465E-02 0.373E-03
0.935E+02 0.208E+03 -.833E+02 -.957E+02 -.213E+03 0.875E+02 0.216E+01 0.464E+01 -.429E+01 -.304E-02 -.989E-02 0.575E-02
-.236E+03 0.466E+02 0.388E+02 0.242E+03 -.477E+02 -.418E+02 -.582E+01 0.107E+01 0.295E+01 -.755E-02 -.724E-02 0.101E-01
0.220E+03 -.110E+03 -.112E+02 -.226E+03 0.112E+03 0.948E+01 0.574E+01 -.248E+01 0.176E+01 -.418E-02 -.435E-02 0.672E-02
0.190E+02 0.102E+02 0.840E+02 -.208E+02 -.119E+02 -.892E+02 0.175E+01 0.169E+01 0.511E+01 -.820E-03 -.151E-02 -.692E-04
-.123E+02 -.565E+02 0.580E+02 0.128E+02 0.598E+02 -.625E+02 -.379E+00 -.326E+01 0.457E+01 -.257E-03 -.369E-03 -.104E-03
-.315E+02 -.591E+02 -.376E+02 0.333E+02 0.613E+02 0.427E+02 -.180E+01 -.221E+01 -.499E+01 -.378E-03 -.356E-03 0.100E-02
-.311E+02 0.784E+02 -.173E+02 0.350E+02 -.825E+02 0.180E+02 -.387E+01 0.404E+01 -.695E+00 -.164E-02 -.195E-03 0.337E-03
0.303E+02 0.153E+02 -.737E+02 -.313E+02 -.130E+02 0.786E+02 0.104E+01 -.237E+01 -.496E+01 -.160E-03 -.171E-02 -.132E-03
0.682E+02 0.544E+02 0.149E+02 -.729E+02 -.567E+02 -.168E+02 0.474E+01 0.229E+01 0.194E+01 0.881E-03 -.811E-03 0.101E-02
-.540E+02 0.681E+02 -.433E+01 0.557E+02 -.735E+02 0.501E+01 -.176E+01 0.530E+01 -.600E+00 -.139E-02 -.152E-02 0.108E-02
-.402E+02 -.952E+00 0.695E+02 0.398E+02 0.202E+01 -.750E+02 0.392E+00 -.107E+01 0.547E+01 -.684E-03 -.184E-02 0.319E-03
-.784E+02 -.341E+02 -.222E+02 0.824E+02 0.376E+02 0.243E+02 -.394E+01 -.346E+01 -.202E+01 -.579E-03 -.114E-02 0.145E-02
0.820E+02 0.267E+02 -.102E+02 -.860E+02 -.306E+02 0.107E+02 0.406E+01 0.380E+01 -.433E+00 -.109E-03 -.133E-02 0.946E-03
0.443E+02 -.660E+02 -.408E+02 -.457E+02 0.706E+02 0.441E+02 0.145E+01 -.452E+01 -.315E+01 -.565E-03 -.137E-02 0.689E-03
0.399E+02 -.402E+02 0.582E+02 -.397E+02 0.420E+02 -.637E+02 -.229E+00 -.172E+01 0.535E+01 -.126E-02 -.113E-02 0.124E-02
0.652E+02 0.165E+03 0.222E+03 -.665E+02 -.168E+03 -.258E+03 0.126E+01 0.279E+01 0.354E+02 -.478E-02 -.561E-02 0.877E-02
-.144E+03 0.166E+02 -.225E+03 0.140E+03 -.147E+02 0.260E+03 0.401E+01 -.177E+01 -.354E+02 -.499E-02 -.123E-01 0.985E-02
0.444E+02 -.960E+02 -.259E+03 -.306E+02 0.975E+02 0.293E+03 -.138E+02 -.147E+01 -.341E+02 -.505E-02 -.206E-02 0.577E-02
-----------------------------------------------------------------------------------------------
0.424E+01 -.208E+01 0.278E+02 -.711E-14 -.853E-13 0.171E-12 -.417E+01 0.212E+01 -.279E+02 -.443E-01 -.727E-01 0.640E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24037 10.30073 10.30893 0.158975 0.115794 0.050250
6.46539 11.40042 8.82783 -0.025621 -0.092391 0.042768
6.99014 12.62932 8.93149 -0.092133 0.073711 -0.319258
5.10442 7.92873 10.75043 -0.031173 0.086320 -0.131479
8.88403 9.84835 10.40241 0.117639 0.047894 -0.032012
3.98978 11.52167 10.96140 -0.064895 -0.040647 0.024925
6.12989 11.07689 7.84077 -0.027535 -0.092106 -0.132218
7.06957 13.27263 8.04605 0.083355 0.054670 0.147088
7.33433 13.04777 9.87969 0.041682 0.017534 0.049426
5.85937 7.14066 10.88521 0.006669 -0.057964 0.021343
4.90279 8.40516 11.72667 -0.022127 -0.083100 -0.047825
4.17302 7.48029 10.36843 0.070793 0.007479 0.030505
9.22260 8.80834 10.52308 -0.035903 -0.044000 0.084801
8.78760 10.05617 9.32373 -0.022826 -0.005339 -0.015545
9.65515 10.52599 10.80033 0.007607 -0.034317 0.067202
3.19380 10.76439 11.04821 0.020055 -0.066170 0.039114
3.71293 12.39060 11.56985 0.026957 0.068694 0.133207
4.04517 11.84704 9.91143 -0.044936 0.051565 -0.083878
5.57156 8.88899 9.78658 -0.091534 -0.148853 -0.020473
7.66388 10.06863 11.11023 -0.087996 0.051430 -0.015953
5.24602 11.01259 11.41823 0.012949 0.089798 0.108012
-----------------------------------------------------------------------------------
total drift: 0.021997 -0.026583 -0.011080
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4397055760 eV
energy without entropy= -116.4513469438 energy(sigma->0) = -116.44358603
d Force = 0.3425312E-02[-0.333E-04, 0.688E-02] d Energy = 0.3355717E-02 0.696E-04
d Force = 0.1856391E+01[ 0.188E+01, 0.183E+01] d Ewald = 0.1856390E+01 0.220E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3788870E-02 (-0.6808164E-01)
number of electron 53.9999993 magnetization 0.0000000
augmentation part 2.4758651 magnetization 0.0000000
free energy = -0.116443498017E+03 energy without entropy= -0.116455146651E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.9105900E-03 (-0.1259920E-02)
number of electron 53.9999993 magnetization 0.0000000
augmentation part 2.4764042 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0724
1.0724
free energy = -0.116444408606E+03 energy without entropy= -0.116456057670E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.5030918E-04 (-0.3565040E-04)
number of electron 53.9999993 magnetization 0.0000000
augmentation part 2.4761304 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6714
0.9609 2.3820
free energy = -0.116444358297E+03 energy without entropy= -0.116456007101E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5156089E-04 (-0.2617112E-04)
number of electron 53.9999993 magnetization 0.0000000
augmentation part 2.4760468 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4065
2.3447 0.9373 0.9373
free energy = -0.116444409858E+03 energy without entropy= -0.116456059446E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.6606272E-05 (-0.5716892E-05)
number of electron 53.9999993 magnetization 0.0000000
augmentation part 2.4760468 magnetization 0.0000000
free energy = -0.116444416464E+03 energy without entropy= -0.116456066230E+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 -93.7967 2 -58.4719 3 -58.8942 4 -59.5412 5 -59.5389
6 -59.5157 7 -41.9959 8 -42.0818 9 -42.1031 10 -41.7897
11 -41.8261 12 -41.8209 13 -41.7918 14 -41.8466 15 -41.7875
16 -41.7940 17 -41.8320 18 -41.8541 19 -80.2943 20 -80.2849
21 -80.2479
E-fermi : -6.0333 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 -25.4816 1.00000
2 -24.8243 1.00000
3 -24.7531 1.00000
4 -18.8787 1.00000
5 -17.0486 1.00000
6 -16.6607 1.00000
7 -16.4510 1.00000
8 -14.2028 1.00000
9 -12.9154 1.00000
10 -11.7522 1.00000
11 -11.6036 1.00000
12 -11.4875 1.00000
13 -10.8830 1.00000
14 -10.7966 1.00000
15 -10.6695 1.00000
16 -10.4762 1.00000
17 -10.3741 1.00000
18 -10.2921 1.00000
19 -9.7148 1.00000
20 -8.3390 1.00000
21 -7.7227 1.00000
22 -7.5002 1.00000
23 -6.9698 1.00000
24 -6.8850 1.00000
25 -6.7958 1.00000
26 -6.6517 1.00006
27 -6.2016 0.99994
28 -1.6761 -0.00000
29 -0.5031 0.00000
30 -0.1870 0.00000
31 -0.1295 0.00000
32 0.0451 0.00000
33 0.0690 0.00000
34 0.1076 0.00000
35 0.2409 0.00000
36 0.2754 0.00000
37 0.2893 0.00000
38 0.3365 0.00000
39 0.4309 0.00000
40 0.4527 0.00000
41 0.4607 0.00000
42 0.4666 0.00000
43 0.4898 0.00000
44 0.5096 0.00000
45 0.5368 0.00000
46 0.5812 0.00000
47 0.6265 0.00000
48 0.6490 0.00000
49 0.6900 0.00000
50 0.7053 0.00000
51 0.7150 0.00000
52 0.7892 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4816 1.00000
2 -24.8243 1.00000
3 -24.7531 1.00000
4 -18.8787 1.00000
5 -17.0486 1.00000
6 -16.6607 1.00000
7 -16.4510 1.00000
8 -14.2028 1.00000
9 -12.9154 1.00000
10 -11.7522 1.00000
11 -11.6036 1.00000
12 -11.4875 1.00000
13 -10.8830 1.00000
14 -10.7966 1.00000
15 -10.6695 1.00000
16 -10.4762 1.00000
17 -10.3741 1.00000
18 -10.2921 1.00000
19 -9.7148 1.00000
20 -8.3390 1.00000
21 -7.7227 1.00000
22 -7.5002 1.00000
23 -6.9698 1.00000
24 -6.8850 1.00000
25 -6.7958 1.00000
26 -6.6517 1.00006
27 -6.2016 0.99994
28 -1.6761 -0.00000
29 -0.5032 0.00000
30 -0.1870 0.00000
31 -0.1295 0.00000
32 0.0451 0.00000
33 0.0690 0.00000
34 0.1075 0.00000
35 0.2409 0.00000
36 0.2754 0.00000
37 0.2893 0.00000
38 0.3365 0.00000
39 0.4309 0.00000
40 0.4527 0.00000
41 0.4607 0.00000
42 0.4666 0.00000
43 0.4898 0.00000
44 0.5095 0.00000
45 0.5368 0.00000
46 0.5812 0.00000
47 0.6265 0.00000
48 0.6490 0.00000
49 0.6900 0.00000
50 0.7053 0.00000
51 0.7150 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
19.643 27.413 -0.006 0.008 -0.000 -0.011 0.015 -0.000
27.413 38.261 -0.008 0.011 -0.000 -0.015 0.021 -0.000
-0.006 -0.008 4.355 0.002 -0.000 8.125 0.003 -0.001
0.008 0.011 0.002 4.356 0.001 0.003 8.127 0.001
-0.000 -0.000 -0.000 0.001 4.356 -0.001 0.001 8.127
-0.011 -0.015 8.125 0.003 -0.001 15.167 0.006 -0.001
0.015 0.021 0.003 8.127 0.001 0.006 15.171 0.002
-0.000 -0.000 -0.001 0.001 8.127 -0.001 0.002 15.172
pseudopotential strength for first ion, spin component: 2
19.643 27.413 -0.006 0.008 -0.000 -0.011 0.015 -0.000
27.413 38.261 -0.008 0.011 -0.000 -0.015 0.021 -0.000
-0.006 -0.008 4.355 0.002 -0.000 8.125 0.003 -0.001
0.008 0.011 0.002 4.356 0.001 0.003 8.127 0.001
-0.000 -0.000 -0.000 0.001 4.356 -0.001 0.001 8.127
-0.011 -0.015 8.125 0.003 -0.001 15.167 0.006 -0.001
0.015 0.021 0.003 8.127 0.001 0.006 15.171 0.002
-0.000 -0.000 -0.001 0.001 8.127 -0.001 0.002 15.172
total augmentation occupancy for first ion, spin component: 1
11.609 -5.987 -0.741 1.089 -0.202 0.317 -0.462 0.087
-5.987 3.279 0.546 -0.811 0.137 -0.217 0.315 -0.057
-0.741 0.546 5.316 0.524 0.019 -1.661 -0.271 -0.001
1.089 -0.811 0.524 5.190 0.210 -0.270 -1.618 -0.105
-0.202 0.137 0.019 0.210 5.711 -0.001 -0.105 -1.847
0.317 -0.217 -1.661 -0.270 -0.001 0.544 0.119 -0.002
-0.462 0.315 -0.271 -1.618 -0.105 0.119 0.526 0.045
0.087 -0.057 -0.001 -0.105 -1.847 -0.002 0.045 0.625
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
------------------------ 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 1234.48124 2185.98904 1259.11326 27.22961 -268.14839 -235.55046
Hartree 1795.59106 2790.14382 2010.82120 2.43702 -225.14358 -199.80526
E(xc) -215.77866 -215.60519 -215.60709 0.23823 -0.09129 0.03505
Local -3588.88476 -5548.28867 -3839.85506 -28.47486 492.58998 434.18181
n-local -87.63132 -93.46505 -95.34255 -1.51398 -1.94049 -2.01669
augment 13.58047 15.44334 15.35509 0.37307 0.44013 0.46948
Kinetic 844.80205 862.34643 861.83024 -0.10929 2.33387 2.71064
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8957567 -2.4921408 -2.7407621 0.1797938 0.0402179 0.0245653
in kB -0.3866263 -0.3327376 -0.3659322 0.0240051 0.0053697 0.0032798
external PRESSURE = -0.3617654 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
-----------------------------------------------------------------------------------------------
-.161E+02 -.241E+02 0.447E+02 0.158E+02 0.255E+02 -.470E+02 0.348E+00 -.125E+01 0.225E+01 -.272E-03 -.816E-02 0.197E-02
0.135E+02 -.995E+01 0.150E+03 -.142E+02 0.722E+01 -.149E+03 0.649E+00 0.259E+01 -.190E+01 0.157E-02 -.296E-02 -.300E-02
-.720E+02 -.195E+03 0.711E+02 0.723E+02 0.196E+03 -.712E+02 -.270E+00 -.494E+00 -.563E-01 -.317E-03 -.339E-02 -.855E-02
0.933E+02 0.209E+03 -.831E+02 -.955E+02 -.213E+03 0.873E+02 0.217E+01 0.461E+01 -.423E+01 0.748E-03 -.253E-02 -.467E-02
-.235E+03 0.469E+02 0.384E+02 0.241E+03 -.479E+02 -.414E+02 -.588E+01 0.106E+01 0.291E+01 0.650E-02 -.658E-02 0.376E-02
0.220E+03 -.109E+03 -.114E+02 -.226E+03 0.111E+03 0.963E+01 0.576E+01 -.244E+01 0.172E+01 -.112E-02 -.392E-02 0.108E-01
0.190E+02 0.103E+02 0.839E+02 -.207E+02 -.121E+02 -.890E+02 0.174E+01 0.169E+01 0.508E+01 0.541E-03 -.695E-03 0.208E-03
-.124E+02 -.564E+02 0.582E+02 0.129E+02 0.598E+02 -.627E+02 -.397E+00 -.327E+01 0.460E+01 0.155E-03 -.906E-03 -.244E-04
-.314E+02 -.591E+02 -.375E+02 0.332E+02 0.613E+02 0.424E+02 -.178E+01 -.220E+01 -.495E+01 0.666E-03 -.184E-03 0.580E-03
-.311E+02 0.783E+02 -.172E+02 0.348E+02 -.823E+02 0.179E+02 -.384E+01 0.401E+01 -.696E+00 0.111E-02 -.133E-02 -.258E-03
0.303E+02 0.155E+02 -.737E+02 -.313E+02 -.132E+02 0.785E+02 0.105E+01 -.233E+01 -.496E+01 -.685E-04 0.215E-03 0.152E-02
0.681E+02 0.545E+02 0.150E+02 -.728E+02 -.568E+02 -.169E+02 0.474E+01 0.230E+01 0.194E+01 -.447E-03 -.872E-03 -.708E-03
-.538E+02 0.681E+02 -.444E+01 0.555E+02 -.734E+02 0.513E+01 -.174E+01 0.530E+01 -.602E+00 0.621E-03 -.143E-02 0.501E-03
-.403E+02 -.838E+00 0.694E+02 0.399E+02 0.189E+01 -.748E+02 0.373E+00 -.105E+01 0.546E+01 0.592E-03 -.123E-02 -.803E-03
-.783E+02 -.342E+02 -.225E+02 0.823E+02 0.376E+02 0.246E+02 -.394E+01 -.348E+01 -.205E+01 0.120E-02 -.810E-03 0.852E-03
0.818E+02 0.269E+02 -.104E+02 -.858E+02 -.308E+02 0.108E+02 0.404E+01 0.382E+01 -.438E+00 0.552E-04 -.524E-03 0.124E-02
0.443E+02 -.659E+02 -.409E+02 -.458E+02 0.705E+02 0.442E+02 0.145E+01 -.452E+01 -.315E+01 -.392E-04 -.142E-02 0.921E-03
0.401E+02 -.402E+02 0.581E+02 -.400E+02 0.420E+02 -.635E+02 -.200E+00 -.172E+01 0.532E+01 -.500E-03 -.639E-03 0.679E-03
0.654E+02 0.164E+03 0.222E+03 -.667E+02 -.167E+03 -.258E+03 0.125E+01 0.262E+01 0.355E+02 -.272E-03 -.365E-02 -.717E-02
-.144E+03 0.165E+02 -.224E+03 0.140E+03 -.147E+02 0.259E+03 0.392E+01 -.180E+01 -.353E+02 -.648E-02 -.601E-02 0.579E-02
0.434E+02 -.966E+02 -.259E+03 -.293E+02 0.983E+02 0.293E+03 -.140E+02 -.168E+01 -.340E+02 -.396E-02 0.136E-01 0.139E-01
-----------------------------------------------------------------------------------------------
0.455E+01 -.176E+01 0.276E+02 -.142E-13 0.284E-13 -.114E-12 -.453E+01 0.178E+01 -.276E+02 0.296E-03 -.334E-01 0.176E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24076 10.30318 10.31012 0.099146 0.148517 0.008982
6.46515 11.40127 8.82650 -0.058777 -0.146461 0.002868
6.98903 12.63011 8.92578 -0.042213 0.098861 -0.165812
5.10548 7.93031 10.74646 -0.003257 0.002873 -0.058813
8.88638 9.84630 10.40476 0.050914 0.029442 -0.059296
3.98785 11.52231 10.96547 -0.072346 -0.003468 -0.018717
6.12972 11.07412 7.83883 -0.012013 -0.080853 -0.086420
7.07104 13.27000 8.04076 0.081926 0.093413 0.091032
7.33329 13.05155 9.87605 0.012090 -0.015113 -0.034279
5.86199 7.14005 10.88239 -0.043944 0.004984 0.001648
4.90181 8.40160 11.72629 -0.012136 -0.082286 -0.088635
4.17499 7.48008 10.36411 0.071975 0.009600 0.028520
9.22269 8.80482 10.52651 -0.045771 -0.014370 0.092279
8.79347 10.05250 9.32403 -0.024443 -0.003679 0.031324
9.65417 10.52399 10.80626 0.032607 -0.027136 0.067112
3.19505 10.76199 11.05349 0.014814 -0.064501 0.042616
3.71122 12.39057 11.57500 0.012482 0.064251 0.133879
4.03780 11.85026 9.91463 -0.038798 0.032723 -0.050224
5.57080 8.89189 9.78542 -0.082929 -0.118311 -0.011585
7.66271 10.06940 11.10927 -0.008573 0.030610 -0.012831
5.24640 11.01904 11.41889 0.069246 0.040904 0.086353
-----------------------------------------------------------------------------------
total drift: 0.028066 -0.019915 -0.012263
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4444164645 eV
energy without entropy= -116.4560662305 energy(sigma->0) = -116.44829972
d Force = 0.4670736E-02[ 0.374E-02, 0.560E-02] d Energy = 0.4710888E-02-0.402E-04
d Force = 0.2835141E+01[ 0.285E+01, 0.282E+01] d Ewald = 0.2835143E+01-0.182E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004711 1 .order -0.004671 -0.005598 -0.003744
(g-gl).g = 0.214E-01 g.g = 0.202E-01 gl.gl = 0.272E-01
g(Force) = 0.202E-01 g(Stress)= 0.000E+00 ortho =-0.878E-04
gamma = 0.78641
trial = 0.27760
opt step = 0.69980 (harmonic = 0.83809) maximal distance =0.01627910
next E = -116.447405 (d E = -0.00770)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1513738E-02 (-0.1574918E+00)
number of electron 53.9999982 magnetization 0.0000000
augmentation part 2.4752287 magnetization 0.0000000
free energy = -0.116445923596E+03 energy without entropy= -0.116457587518E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2142436E-02 (-0.2942358E-02)
number of electron 53.9999982 magnetization 0.0000000
augmentation part 2.4761831 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0580
1.0580
free energy = -0.116448066032E+03 energy without entropy= -0.116459730688E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1416228E-03 (-0.8306064E-04)
number of electron 53.9999982 magnetization 0.0000000
augmentation part 2.4757058 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6711
0.9563 2.3858
free energy = -0.116447924409E+03 energy without entropy= -0.116459588487E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9100599E-04 (-0.6386457E-04)
number of electron 53.9999982 magnetization 0.0000000
augmentation part 2.4755530 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3970
2.3447 0.9232 0.9232
free energy = -0.116448015415E+03 energy without entropy= -0.116459681196E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.4285776E-05 (-0.1372561E-04)
number of electron 53.9999982 magnetization 0.0000000
augmentation part 2.4756493 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3654
2.4310 1.1036 1.1036 0.8234
free energy = -0.116448019701E+03 energy without entropy= -0.116459685703E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1252718E-05 (-0.2423209E-05)
number of electron 53.9999982 magnetization 0.0000000
augmentation part 2.4756493 magnetization -0.0000000
free energy = -0.116448020954E+03 energy without entropy= -0.116459686796E+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 -93.8028 2 -58.4644 3 -58.8844 4 -59.5457 5 -59.5588
6 -59.5129 7 -41.9654 8 -42.1041 9 -42.0535 10 -41.7497
11 -41.8085 12 -41.8149 13 -41.8005 14 -41.8428 15 -41.8174
16 -41.7912 17 -41.8241 18 -41.8268 19 -80.3051 20 -80.2965
21 -80.2498
E-fermi : -6.0413 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 -25.4861 1.00000
2 -24.8245 1.00000
3 -24.7675 1.00000
4 -18.8706 1.00000
5 -17.0534 1.00000
6 -16.6493 1.00000
7 -16.4536 1.00000
8 -14.1850 1.00000
9 -12.9116 1.00000
10 -11.7605 1.00000
11 -11.6056 1.00000
12 -11.4805 1.00000
13 -10.8755 1.00000
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19 -9.6942 1.00000
20 -8.3335 1.00000
21 -7.7217 1.00000
22 -7.5038 1.00000
23 -6.9655 1.00000
24 -6.8826 1.00000
25 -6.7980 1.00000
26 -6.6500 1.00007
27 -6.2096 0.99993
28 -1.6601 -0.00000
29 -0.5037 0.00000
30 -0.1917 0.00000
31 -0.1274 0.00000
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48 0.6499 0.00000
49 0.6896 0.00000
50 0.7072 0.00000
51 0.7170 0.00000
52 0.7880 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4861 1.00000
2 -24.8245 1.00000
3 -24.7675 1.00000
4 -18.8706 1.00000
5 -17.0534 1.00000
6 -16.6493 1.00000
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20 -8.3335 1.00000
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22 -7.5038 1.00000
23 -6.9655 1.00000
24 -6.8826 1.00000
25 -6.7980 1.00000
26 -6.6500 1.00007
27 -6.2096 0.99993
28 -1.6601 -0.00000
29 -0.5038 0.00000
30 -0.1917 0.00000
31 -0.1275 0.00000
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33 0.0727 0.00000
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35 0.2356 0.00000
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49 0.6896 0.00000
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51 0.7170 0.00000
52 0.7880 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.643 27.414 -0.006 0.008 -0.000 -0.011 0.016 -0.000
27.414 38.262 -0.008 0.012 -0.000 -0.015 0.022 -0.000
-0.006 -0.008 4.355 0.002 -0.000 8.125 0.003 -0.000
0.008 0.012 0.002 4.356 0.001 0.003 8.127 0.001
-0.000 -0.000 -0.000 0.001 4.356 -0.000 0.001 8.127
-0.011 -0.015 8.125 0.003 -0.000 15.167 0.006 -0.001
0.016 0.022 0.003 8.127 0.001 0.006 15.171 0.003
-0.000 -0.000 -0.000 0.001 8.127 -0.001 0.003 15.172
pseudopotential strength for first ion, spin component: 2
19.643 27.414 -0.006 0.008 -0.000 -0.011 0.016 -0.000
27.414 38.262 -0.008 0.012 -0.000 -0.015 0.022 -0.000
-0.006 -0.008 4.355 0.002 -0.000 8.125 0.003 -0.000
0.008 0.012 0.002 4.356 0.001 0.003 8.127 0.001
-0.000 -0.000 -0.000 0.001 4.356 -0.000 0.001 8.127
-0.011 -0.015 8.125 0.003 -0.000 15.167 0.006 -0.001
0.016 0.022 0.003 8.127 0.001 0.006 15.171 0.003
-0.000 -0.000 -0.000 0.001 8.127 -0.001 0.003 15.172
total augmentation occupancy for first ion, spin component: 1
11.597 -5.980 -0.748 1.087 -0.150 0.320 -0.460 0.067
-5.980 3.276 0.550 -0.811 0.106 -0.218 0.314 -0.044
-0.748 0.550 5.299 0.521 0.007 -1.655 -0.270 0.004
1.087 -0.811 0.521 5.177 0.239 -0.269 -1.614 -0.116
-0.150 0.106 0.007 0.239 5.726 0.004 -0.117 -1.853
0.320 -0.218 -1.655 -0.269 0.004 0.542 0.119 -0.004
-0.460 0.314 -0.270 -1.614 -0.117 0.119 0.524 0.049
0.067 -0.044 0.004 -0.116 -1.853 -0.004 0.049 0.627
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
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0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1233.21191 2183.81703 1258.19920 26.04552 -266.20021 -234.37077
Hartree 1793.81092 2787.75041 2010.67106 1.11546 -223.38593 -199.41445
E(xc) -215.74198 -215.55959 -215.56337 0.24143 -0.08922 0.03382
Local -3585.76931 -5543.55583 -3839.09096 -25.81059 488.84377 432.69119
n-local -87.52089 -93.46495 -95.33507 -1.56657 -1.91760 -1.95740
augment 13.57748 15.44590 15.37609 0.37547 0.43198 0.46347
Kinetic 844.53475 862.01018 861.69322 -0.08355 2.18675 2.66147
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9529716 -2.6127064 -3.1056812 0.3171694 -0.1304688 0.1073223
in kB -0.3942653 -0.3488349 -0.4146543 0.0423468 -0.0174195 0.0143291
external PRESSURE = -0.3859182 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
-----------------------------------------------------------------------------------------------
-.154E+02 -.245E+02 0.441E+02 0.152E+02 0.259E+02 -.464E+02 0.128E+00 -.120E+01 0.227E+01 0.686E-02 -.603E-02 0.426E-02
0.136E+02 -.959E+01 0.150E+03 -.143E+02 0.680E+01 -.148E+03 0.632E+00 0.256E+01 -.197E+01 0.421E-02 -.215E-02 -.146E-02
-.718E+02 -.195E+03 0.713E+02 0.721E+02 0.196E+03 -.713E+02 -.227E+00 -.480E+00 0.623E-01 0.236E-02 -.256E-02 -.659E-02
0.930E+02 0.209E+03 -.829E+02 -.952E+02 -.214E+03 0.871E+02 0.219E+01 0.458E+01 -.416E+01 0.179E-02 -.388E-02 0.124E-03
-.235E+03 0.472E+02 0.378E+02 0.241E+03 -.483E+02 -.407E+02 -.596E+01 0.105E+01 0.286E+01 0.321E-02 -.446E-02 0.679E-02
0.221E+03 -.108E+03 -.116E+02 -.227E+03 0.111E+03 0.987E+01 0.580E+01 -.237E+01 0.166E+01 -.131E-02 -.260E-02 0.813E-02
0.189E+02 0.106E+02 0.837E+02 -.206E+02 -.123E+02 -.887E+02 0.172E+01 0.171E+01 0.504E+01 0.950E-03 -.589E-03 -.155E-03
-.126E+02 -.563E+02 0.585E+02 0.132E+02 0.597E+02 -.631E+02 -.425E+00 -.328E+01 0.465E+01 0.637E-03 -.792E-03 -.104E-03
-.312E+02 -.591E+02 -.372E+02 0.330E+02 0.612E+02 0.419E+02 -.175E+01 -.218E+01 -.488E+01 0.114E-02 -.316E-03 0.502E-03
-.309E+02 0.781E+02 -.171E+02 0.346E+02 -.820E+02 0.178E+02 -.378E+01 0.397E+01 -.697E+00 0.773E-03 -.160E-03 -.508E-04
0.303E+02 0.158E+02 -.735E+02 -.313E+02 -.136E+02 0.783E+02 0.105E+01 -.226E+01 -.495E+01 0.708E-03 -.405E-03 0.526E-03
0.680E+02 0.546E+02 0.151E+02 -.726E+02 -.569E+02 -.170E+02 0.473E+01 0.231E+01 0.194E+01 0.767E-03 -.392E-03 0.577E-04
-.535E+02 0.681E+02 -.460E+01 0.552E+02 -.734E+02 0.530E+01 -.172E+01 0.529E+01 -.604E+00 0.439E-03 -.351E-03 0.743E-03
-.404E+02 -.664E+00 0.692E+02 0.400E+02 0.169E+01 -.745E+02 0.344E+00 -.103E+01 0.543E+01 0.923E-03 -.114E-02 0.327E-03
-.782E+02 -.342E+02 -.229E+02 0.822E+02 0.377E+02 0.251E+02 -.393E+01 -.350E+01 -.209E+01 0.450E-03 -.117E-02 0.883E-03
0.816E+02 0.273E+02 -.106E+02 -.856E+02 -.312E+02 0.111E+02 0.402E+01 0.384E+01 -.446E+00 -.113E-04 -.479E-03 0.113E-02
0.443E+02 -.658E+02 -.411E+02 -.458E+02 0.704E+02 0.444E+02 0.144E+01 -.452E+01 -.316E+01 -.846E-04 -.911E-03 0.900E-03
0.404E+02 -.402E+02 0.579E+02 -.403E+02 0.420E+02 -.632E+02 -.155E+00 -.173E+01 0.529E+01 -.319E-03 -.330E-03 0.416E-03
0.657E+02 0.163E+03 0.222E+03 -.670E+02 -.166E+03 -.258E+03 0.125E+01 0.237E+01 0.356E+02 0.276E-02 -.472E-02 0.138E-02
-.144E+03 0.164E+02 -.223E+03 0.141E+03 -.146E+02 0.258E+03 0.377E+01 -.183E+01 -.351E+02 0.259E-02 -.539E-02 0.595E-02
0.419E+02 -.976E+02 -.258E+03 -.275E+02 0.996E+02 0.292E+03 -.142E+02 -.201E+01 -.339E+02 0.223E-02 0.102E-01 0.990E-02
-----------------------------------------------------------------------------------------------
0.507E+01 -.126E+01 0.271E+02 0.711E-14 0.142E-13 0.568E-13 -.508E+01 0.127E+01 -.272E+02 0.311E-01 -.287E-01 0.337E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24134 10.30691 10.31192 -0.003010 0.194084 -0.048738
6.46478 11.40256 8.82447 -0.107147 -0.226244 -0.060170
6.98733 12.63132 8.91709 0.027614 0.137321 0.064791
5.10708 7.93273 10.74044 0.035082 -0.124520 0.046064
8.88996 9.84319 10.40833 -0.046210 0.000743 -0.101444
3.98491 11.52328 10.97166 -0.085924 0.049400 -0.085186
6.12947 11.06990 7.83588 0.012434 -0.062781 -0.016833
7.07327 13.26599 8.03270 0.081109 0.152215 0.004588
7.33171 13.05730 9.87052 -0.030587 -0.063298 -0.158678
5.86599 7.13912 10.87809 -0.115307 0.096270 -0.028689
4.90033 8.39618 11.72570 0.003578 -0.078509 -0.149295
4.17798 7.47977 10.35754 0.072581 0.012204 0.023152
9.22283 8.79945 10.53171 -0.058968 0.029927 0.102497
8.80241 10.04693 9.32448 -0.025484 -0.001191 0.101083
9.65269 10.52094 10.81527 0.072606 -0.015624 0.066801
3.19696 10.75834 11.06152 0.008979 -0.061312 0.047443
3.70862 12.39051 11.58285 -0.008286 0.056995 0.134891
4.02659 11.85517 9.91950 -0.027650 0.003679 0.000661
5.56964 8.89631 9.78364 -0.066526 -0.067745 0.004578
7.66095 10.07057 11.10780 0.110388 -0.002325 -0.002383
5.24696 11.02887 11.41988 0.150729 -0.029290 0.054865
-----------------------------------------------------------------------------------
total drift: 0.019185 -0.013739 -0.004041
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4480209540 eV
energy without entropy= -116.4596867961 energy(sigma->0) = -116.45190957
d Force = 0.3605861E-02[ 0.152E-02, 0.569E-02] d Energy = 0.3604489E-02 0.137E-05
d Force = 0.4355420E+01[ 0.438E+01, 0.433E+01] d Ewald = 0.4355427E+01-0.738E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4848563E-02 (-0.7599415E-01)
number of electron 53.9999974 magnetization 0.0000000
augmentation part 2.4745683 magnetization -0.0000000
free energy = -0.116452868264E+03 energy without entropy= -0.116464528332E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1001405E-02 (-0.1580241E-02)
number of electron 53.9999974 magnetization 0.0000000
augmentation part 2.4736328 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1487
1.1487
free energy = -0.116453869669E+03 energy without entropy= -0.116465524635E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.9078647E-04 (-0.7548280E-04)
number of electron 53.9999974 magnetization 0.0000000
augmentation part 2.4738769 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4837
1.0449 1.9224
free energy = -0.116453778882E+03 energy without entropy= -0.116465431603E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5715218E-04 (-0.1787366E-04)
number of electron 53.9999974 magnetization 0.0000000
augmentation part 2.4738892 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5570
2.4479 1.1115 1.1115
free energy = -0.116453836035E+03 energy without entropy= -0.116465488730E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1495250E-04 (-0.2231107E-05)
number of electron 53.9999974 magnetization 0.0000000
augmentation part 2.4738727 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5294
2.5190 0.9350 1.3318 1.3318
free energy = -0.116453850987E+03 energy without entropy= -0.116465503309E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 6) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4945653E-05 (-0.3552634E-06)
number of electron 53.9999974 magnetization 0.0000000
augmentation part 2.4738727 magnetization -0.0000000
free energy = -0.116453855933E+03 energy without entropy= -0.116465507948E+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 -93.8030 2 -58.4751 3 -58.8978 4 -59.5248 5 -59.5602
6 -59.5250 7 -41.9759 8 -42.1232 9 -42.0774 10 -41.7533
11 -41.8043 12 -41.8102 13 -41.7966 14 -41.8654 15 -41.8061
16 -41.8012 17 -41.8173 18 -41.8409 19 -80.2797 20 -80.2949
21 -80.2521
E-fermi : -6.0335 XC(G=0): -0.2626 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4656 1.00000
2 -24.8129 1.00000
3 -24.7443 1.00000
4 -18.8473 1.00000
5 -17.0525 1.00000
6 -16.6398 1.00000
7 -16.4568 1.00000
8 -14.2064 1.00000
9 -12.9073 1.00000
10 -11.7505 1.00000
11 -11.6003 1.00000
12 -11.4754 1.00000
13 -10.8675 1.00000
14 -10.7897 1.00000
15 -10.6713 1.00000
16 -10.4692 1.00000
17 -10.3666 1.00000
18 -10.2828 1.00000
19 -9.6839 1.00000
20 -8.3558 1.00000
21 -7.7150 1.00000
22 -7.5063 1.00000
23 -6.9514 1.00000
24 -6.8905 1.00000
25 -6.7906 1.00000
26 -6.6505 1.00006
27 -6.2018 0.99994
28 -1.6936 -0.00000
29 -0.5064 0.00000
30 -0.1946 0.00000
31 -0.1323 0.00000
32 0.0384 0.00000
33 0.0754 0.00000
34 0.1046 0.00000
35 0.2355 0.00000
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41 0.4617 0.00000
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43 0.4933 0.00000
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49 0.6904 0.00000
50 0.7131 0.00000
51 0.7295 0.00000
52 0.7906 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4656 1.00000
2 -24.8129 1.00000
3 -24.7443 1.00000
4 -18.8473 1.00000
5 -17.0525 1.00000
6 -16.6398 1.00000
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10 -11.7505 1.00000
11 -11.6003 1.00000
12 -11.4754 1.00000
13 -10.8675 1.00000
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17 -10.3666 1.00000
18 -10.2828 1.00000
19 -9.6839 1.00000
20 -8.3558 1.00000
21 -7.7150 1.00000
22 -7.5063 1.00000
23 -6.9514 1.00000
24 -6.8905 1.00000
25 -6.7906 1.00000
26 -6.6505 1.00006
27 -6.2018 0.99994
28 -1.6936 -0.00000
29 -0.5064 0.00000
30 -0.1946 0.00000
31 -0.1323 0.00000
32 0.0384 0.00000
33 0.0754 0.00000
34 0.1046 0.00000
35 0.2355 0.00000
36 0.2868 0.00000
37 0.2954 0.00000
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45 0.5450 0.00000
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47 0.6424 0.00000
48 0.6582 0.00000
49 0.6904 0.00000
50 0.7130 0.00000
51 0.7295 0.00000
52 0.7906 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.643 27.413 -0.005 0.008 0.000 -0.010 0.016 0.000
27.413 38.261 -0.007 0.012 0.000 -0.014 0.022 0.000
-0.005 -0.007 4.355 0.002 -0.000 8.124 0.003 -0.001
0.008 0.012 0.002 4.356 0.001 0.003 8.126 0.001
0.000 0.000 -0.000 0.001 4.356 -0.001 0.001 8.127
-0.010 -0.014 8.124 0.003 -0.001 15.166 0.006 -0.001
0.016 0.022 0.003 8.126 0.001 0.006 15.170 0.002
0.000 0.000 -0.001 0.001 8.127 -0.001 0.002 15.171
pseudopotential strength for first ion, spin component: 2
19.643 27.413 -0.005 0.008 0.000 -0.010 0.016 0.000
27.413 38.261 -0.007 0.012 0.000 -0.014 0.022 0.000
-0.005 -0.007 4.355 0.002 -0.000 8.124 0.003 -0.001
0.008 0.012 0.002 4.356 0.001 0.003 8.126 0.001
0.000 0.000 -0.000 0.001 4.356 -0.001 0.001 8.127
-0.010 -0.014 8.124 0.003 -0.001 15.166 0.006 -0.001
0.016 0.022 0.003 8.126 0.001 0.006 15.170 0.002
0.000 0.000 -0.001 0.001 8.127 -0.001 0.002 15.171
total augmentation occupancy for first ion, spin component: 1
11.556 -5.954 -0.698 1.091 -0.131 0.301 -0.463 0.059
-5.954 3.259 0.520 -0.814 0.094 -0.207 0.316 -0.040
-0.698 0.520 5.257 0.500 -0.021 -1.639 -0.262 0.014
1.091 -0.814 0.500 5.191 0.224 -0.261 -1.617 -0.111
-0.131 0.094 -0.021 0.224 5.708 0.014 -0.111 -1.846
0.301 -0.207 -1.639 -0.261 0.014 0.536 0.116 -0.008
-0.463 0.316 -0.262 -1.617 -0.111 0.116 0.525 0.047
0.059 -0.040 0.014 -0.111 -1.846 -0.008 0.047 0.625
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
------------------------ 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 1230.15478 2180.56368 1259.84616 24.58405 -265.21661 -234.15541
Hartree 1791.60917 2785.72306 2010.51247 0.48715 -222.08151 -198.85193
E(xc) -215.70709 -215.51779 -215.52441 0.24518 -0.08653 0.03485
Local -3580.62086 -5538.55316 -3840.28091 -23.89204 486.46422 431.87688
n-local -87.46847 -93.49432 -95.25280 -1.64586 -1.94710 -1.98075
augment 13.57790 15.45020 15.36839 0.38312 0.43227 0.46226
Kinetic 844.39918 861.74749 861.41807 -0.01654 2.17496 2.62286
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1112401 -3.1366992 -2.9688889 0.1450447 -0.2603055 0.0087813
in kB -0.4153965 -0.4187957 -0.3963905 0.0193656 -0.0347546 0.0011724
external PRESSURE = -0.4101943 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
-----------------------------------------------------------------------------------------------
-.151E+02 -.244E+02 0.438E+02 0.149E+02 0.258E+02 -.462E+02 0.818E-01 -.140E+01 0.229E+01 0.204E-02 0.122E-02 0.720E-03
0.133E+02 -.102E+02 0.150E+03 -.140E+02 0.767E+01 -.148E+03 0.686E+00 0.270E+01 -.197E+01 0.186E-03 -.894E-03 -.117E-02
-.711E+02 -.194E+03 0.716E+02 0.712E+02 0.194E+03 -.717E+02 -.252E+00 -.594E+00 0.521E-01 0.168E-02 0.296E-02 -.162E-02
0.925E+02 0.209E+03 -.827E+02 -.947E+02 -.213E+03 0.869E+02 0.214E+01 0.459E+01 -.412E+01 0.101E-02 0.221E-04 0.777E-04
-.235E+03 0.475E+02 0.378E+02 0.241E+03 -.485E+02 -.407E+02 -.595E+01 0.106E+01 0.292E+01 0.112E-02 -.432E-03 0.203E-02
0.220E+03 -.107E+03 -.119E+02 -.226E+03 0.110E+03 0.102E+02 0.584E+01 -.233E+01 0.169E+01 -.263E-02 0.153E-02 0.215E-02
0.188E+02 0.106E+02 0.836E+02 -.205E+02 -.124E+02 -.887E+02 0.171E+01 0.171E+01 0.505E+01 0.328E-03 0.245E-03 -.479E-04
-.128E+02 -.561E+02 0.586E+02 0.133E+02 0.596E+02 -.632E+02 -.448E+00 -.328E+01 0.467E+01 0.315E-03 0.183E-03 -.515E-04
-.312E+02 -.590E+02 -.372E+02 0.330E+02 0.612E+02 0.420E+02 -.176E+01 -.220E+01 -.491E+01 0.301E-03 0.344E-03 -.894E-04
-.311E+02 0.781E+02 -.171E+02 0.348E+02 -.821E+02 0.178E+02 -.380E+01 0.399E+01 -.703E+00 0.263E-03 0.140E-03 0.523E-04
0.304E+02 0.159E+02 -.735E+02 -.314E+02 -.137E+02 0.784E+02 0.107E+01 -.224E+01 -.496E+01 0.118E-03 0.266E-03 0.324E-03
0.680E+02 0.547E+02 0.152E+02 -.727E+02 -.570E+02 -.171E+02 0.474E+01 0.232E+01 0.196E+01 0.166E-03 0.118E-03 0.102E-03
-.534E+02 0.681E+02 -.486E+01 0.550E+02 -.734E+02 0.558E+01 -.170E+01 0.528E+01 -.629E+00 0.402E-03 -.555E-05 0.316E-03
-.405E+02 -.608E+00 0.692E+02 0.402E+02 0.165E+01 -.746E+02 0.329E+00 -.103E+01 0.547E+01 0.373E-03 0.437E-04 -.975E-04
-.780E+02 -.341E+02 -.232E+02 0.820E+02 0.375E+02 0.254E+02 -.390E+01 -.349E+01 -.212E+01 0.311E-03 -.133E-04 0.385E-03
0.813E+02 0.275E+02 -.108E+02 -.853E+02 -.315E+02 0.114E+02 0.399E+01 0.387E+01 -.465E+00 -.419E-03 0.461E-03 0.440E-03
0.442E+02 -.655E+02 -.412E+02 -.456E+02 0.700E+02 0.445E+02 0.142E+01 -.449E+01 -.317E+01 -.368E-03 0.128E-03 0.295E-03
0.405E+02 -.402E+02 0.578E+02 -.404E+02 0.419E+02 -.630E+02 -.131E+00 -.174E+01 0.529E+01 -.328E-03 0.457E-03 0.364E-06
0.660E+02 0.162E+03 0.222E+03 -.672E+02 -.164E+03 -.257E+03 0.127E+01 0.213E+01 0.356E+02 -.990E-03 0.940E-03 -.603E-03
-.144E+03 0.163E+02 -.222E+03 0.140E+03 -.146E+02 0.257E+03 0.376E+01 -.177E+01 -.351E+02 0.410E-02 0.151E-02 0.227E-02
0.416E+02 -.986E+02 -.257E+03 -.274E+02 0.101E+03 0.291E+03 -.141E+02 -.224E+01 -.339E+02 0.379E-02 0.655E-02 0.401E-02
-----------------------------------------------------------------------------------------------
0.505E+01 -.873E+00 0.270E+02 0.000E+00 -.426E-13 -.568E-13 -.504E+01 0.842E+00 -.270E+02 0.118E-01 0.158E-01 0.949E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24167 10.31276 10.31227 -0.035454 0.022742 -0.063299
6.46266 11.39946 8.82208 0.035377 0.130706 -0.060902
6.98670 12.63452 8.91249 -0.103621 -0.206390 0.019925
5.10876 7.93215 10.73726 0.005711 -0.088870 0.039922
8.89151 9.84115 10.40891 -0.017452 0.002707 0.016632
3.98147 11.52478 10.97426 -0.019157 0.062217 0.010787
6.12952 11.06602 7.83363 0.007340 -0.071412 -0.025022
7.07616 13.26601 8.02746 0.072475 0.162173 -0.024357
7.33013 13.06000 9.86409 -0.016314 -0.038297 -0.103525
5.86662 7.14018 10.87475 -0.067582 0.056471 -0.029535
4.89942 8.39123 11.72270 0.002978 -0.053124 -0.114936
4.18122 7.47977 10.35360 0.036864 -0.015314 0.010042
9.22189 8.79643 10.53694 -0.061348 0.050952 0.089677
8.80786 10.04322 9.32655 -0.031462 0.014845 0.047977
9.65297 10.51866 10.82239 0.056867 -0.045526 0.026263
3.19838 10.75486 11.06765 0.019079 -0.042255 0.043384
3.70676 12.39147 11.59039 -0.008670 0.003063 0.089035
4.01870 11.85848 9.92273 -0.017036 -0.003490 0.001830
5.56771 8.89804 9.78255 -0.005531 0.052222 0.035907
7.66171 10.07131 11.10679 0.084439 0.007129 -0.021765
5.24997 11.03484 11.42150 0.062495 -0.000549 0.011957
-----------------------------------------------------------------------------------
total drift: 0.023139 -0.015444 -0.002364
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4538559327 eV
energy without entropy= -116.4655079482 energy(sigma->0) = -116.45773994
d Force = 0.5808585E-02[ 0.341E-02, 0.821E-02] d Energy = 0.5834979E-02-0.264E-04
d Force = 0.4663545E+01[ 0.467E+01, 0.466E+01] d Ewald = 0.4663548E+01-0.219E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.005835 1 .order -0.005809 -0.008208 -0.003409
(g-gl).g = 0.156E-01 g.g = 0.199E-01 gl.gl = 0.202E-01
g(Force) = 0.199E-01 g(Stress)= 0.000E+00 ortho = 0.360E-02
gamma = 0.77038
trial = 0.36204
opt step = 0.61925 (harmonic = 0.61925) maximal distance =0.01289485
next E = -116.455041 (d E = -0.00702)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7470505E-03 (-0.3835295E-01)
number of electron 53.9999969 magnetization 0.0000000
augmentation part 2.4730656 magnetization 0.0000000
free energy = -0.116454598038E+03 energy without entropy= -0.116466246958E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 2) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.4974607E-03 (-0.7942912E-03)
number of electron 53.9999969 magnetization 0.0000000
augmentation part 2.4723919 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1478
1.1478
free energy = -0.116455095498E+03 energy without entropy= -0.116466741122E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.5042688E-04 (-0.3822141E-04)
number of electron 53.9999969 magnetization 0.0000000
augmentation part 2.4725699 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4838
1.0417 1.9260
free energy = -0.116455045071E+03 energy without entropy= -0.116466689216E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2393870E-04 (-0.9277077E-05)
number of electron 53.9999969 magnetization 0.0000000
augmentation part 2.4725770 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5549
2.4493 1.1078 1.1078
free energy = -0.116455069010E+03 energy without entropy= -0.116466713009E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5363947E-05 (-0.9973349E-06)
number of electron 53.9999969 magnetization 0.0000000
augmentation part 2.4725770 magnetization 0.0000000
free energy = -0.116455074374E+03 energy without entropy= -0.116466718014E+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 -93.8033 2 -58.4837 3 -58.9082 4 -59.5089 5 -59.5604
6 -59.5347 7 -41.9843 8 -42.1371 9 -42.0964 10 -41.7547
11 -41.8004 12 -41.8055 13 -41.7919 14 -41.8806 15 -41.7964
16 -41.8088 17 -41.8132 18 -41.8525 19 -80.2615 20 -80.2938
21 -80.2533
E-fermi : -6.0271 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 -25.4509 1.00000
2 -24.8041 1.00000
3 -24.7274 1.00000
4 -18.8319 1.00000
5 -17.0514 1.00000
6 -16.6321 1.00000
7 -16.4589 1.00000
8 -14.2224 1.00000
9 -12.9041 1.00000
10 -11.7429 1.00000
11 -11.5966 1.00000
12 -11.4722 1.00000
13 -10.8621 1.00000
14 -10.7843 1.00000
15 -10.6656 1.00000
16 -10.4647 1.00000
17 -10.3636 1.00000
18 -10.2751 1.00000
19 -9.6771 1.00000
20 -8.3722 1.00000
21 -7.7100 1.00000
22 -7.5081 1.00000
23 -6.9424 1.00000
24 -6.8963 1.00000
25 -6.7847 1.00000
26 -6.6501 1.00005
27 -6.1954 0.99995
28 -1.7180 -0.00000
29 -0.5073 0.00000
30 -0.1947 0.00000
31 -0.1341 0.00000
32 0.0365 0.00000
33 0.0757 0.00000
34 0.1043 0.00000
35 0.2350 0.00000
36 0.2909 0.00000
37 0.2964 0.00000
38 0.3438 0.00000
39 0.4414 0.00000
40 0.4575 0.00000
41 0.4634 0.00000
42 0.4765 0.00000
43 0.4943 0.00000
44 0.5179 0.00000
45 0.5495 0.00000
46 0.5919 0.00000
47 0.6494 0.00000
48 0.6649 0.00000
49 0.6828 0.00000
50 0.7169 0.00000
51 0.7338 0.00000
52 0.7895 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 -24.8041 1.00000
3 -24.7274 1.00000
4 -18.8319 1.00000
5 -17.0514 1.00000
6 -16.6321 1.00000
7 -16.4589 1.00000
8 -14.2224 1.00000
9 -12.9041 1.00000
10 -11.7429 1.00000
11 -11.5966 1.00000
12 -11.4722 1.00000
13 -10.8621 1.00000
14 -10.7843 1.00000
15 -10.6656 1.00000
16 -10.4647 1.00000
17 -10.3636 1.00000
18 -10.2751 1.00000
19 -9.6771 1.00000
20 -8.3722 1.00000
21 -7.7100 1.00000
22 -7.5081 1.00000
23 -6.9424 1.00000
24 -6.8963 1.00000
25 -6.7847 1.00000
26 -6.6501 1.00005
27 -6.1954 0.99995
28 -1.7180 -0.00000
29 -0.5073 0.00000
30 -0.1947 0.00000
31 -0.1341 0.00000
32 0.0365 0.00000
33 0.0757 0.00000
34 0.1043 0.00000
35 0.2350 0.00000
36 0.2908 0.00000
37 0.2964 0.00000
38 0.3438 0.00000
39 0.4414 0.00000
40 0.4575 0.00000
41 0.4634 0.00000
42 0.4765 0.00000
43 0.4943 0.00000
44 0.5178 0.00000
45 0.5495 0.00000
46 0.5919 0.00000
47 0.6494 0.00000
48 0.6649 0.00000
49 0.6828 0.00000
50 0.7169 0.00000
51 0.7338 0.00000
52 0.7895 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.643 27.413 -0.005 0.009 0.000 -0.010 0.016 0.000
27.413 38.261 -0.007 0.012 0.000 -0.013 0.022 0.000
-0.005 -0.007 4.355 0.002 -0.000 8.124 0.003 -0.001
0.009 0.012 0.002 4.356 0.001 0.003 8.126 0.001
0.000 0.000 -0.000 0.001 4.356 -0.001 0.001 8.127
-0.010 -0.013 8.124 0.003 -0.001 15.166 0.006 -0.001
0.016 0.022 0.003 8.126 0.001 0.006 15.170 0.002
0.000 0.000 -0.001 0.001 8.127 -0.001 0.002 15.171
pseudopotential strength for first ion, spin component: 2
19.643 27.413 -0.005 0.009 0.000 -0.010 0.016 0.000
27.413 38.261 -0.007 0.012 0.000 -0.013 0.022 0.000
-0.005 -0.007 4.355 0.002 -0.000 8.124 0.003 -0.001
0.009 0.012 0.002 4.356 0.001 0.003 8.126 0.001
0.000 0.000 -0.000 0.001 4.356 -0.001 0.001 8.127
-0.010 -0.013 8.124 0.003 -0.001 15.166 0.006 -0.001
0.016 0.022 0.003 8.126 0.001 0.006 15.170 0.002
0.000 0.000 -0.001 0.001 8.127 -0.001 0.002 15.171
total augmentation occupancy for first ion, spin component: 1
11.528 -5.936 -0.662 1.093 -0.118 0.287 -0.464 0.054
-5.936 3.248 0.499 -0.816 0.086 -0.199 0.318 -0.037
-0.662 0.499 5.228 0.485 -0.041 -1.628 -0.256 0.022
1.093 -0.816 0.485 5.201 0.213 -0.256 -1.620 -0.107
-0.118 0.086 -0.041 0.213 5.695 0.022 -0.107 -1.841
0.287 -0.199 -1.628 -0.256 0.022 0.532 0.114 -0.010
-0.464 0.318 -0.256 -1.620 -0.107 0.114 0.526 0.045
0.054 -0.037 0.022 -0.107 -1.841 -0.010 0.045 0.623
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1227.96350 2178.26406 1261.01404 23.54597 -264.51530 -234.00055
Hartree 1790.03298 2784.28846 2010.39731 0.04322 -221.15936 -198.45113
E(xc) -215.68217 -215.48789 -215.49665 0.24782 -0.08472 0.03556
Local -3576.93208 -5535.01217 -3841.12108 -22.53088 484.77632 431.29523
n-local -87.43272 -93.52302 -95.19257 -1.70428 -1.96538 -1.99825
augment 13.57816 15.45339 15.36299 0.38858 0.43258 0.46134
Kinetic 844.30518 861.56357 861.21968 0.03225 2.16827 2.59678
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2229987 -3.5094623 -2.8721363 0.0226796 -0.3475747 -0.0610202
in kB -0.4303180 -0.4685651 -0.3834726 0.0030281 -0.0464064 -0.0081471
external PRESSURE = -0.4274519 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
-----------------------------------------------------------------------------------------------
-.148E+02 -.244E+02 0.437E+02 0.147E+02 0.258E+02 -.460E+02 0.465E-01 -.155E+01 0.230E+01 -.143E-03 0.289E-02 0.636E-05
0.132E+02 -.107E+02 0.150E+03 -.137E+02 0.827E+01 -.148E+03 0.723E+00 0.281E+01 -.196E+01 -.134E-02 -.903E-03 -.240E-02
-.705E+02 -.193E+03 0.719E+02 0.706E+02 0.193E+03 -.720E+02 -.269E+00 -.674E+00 0.468E-01 0.140E-02 0.540E-02 -.248E-02
0.922E+02 0.209E+03 -.826E+02 -.943E+02 -.213E+03 0.867E+02 0.211E+01 0.459E+01 -.409E+01 0.550E-03 0.909E-03 -.924E-03
-.235E+03 0.476E+02 0.378E+02 0.241E+03 -.487E+02 -.407E+02 -.594E+01 0.106E+01 0.296E+01 0.284E-02 -.285E-03 0.714E-03
0.220E+03 -.107E+03 -.121E+02 -.226E+03 0.109E+03 0.105E+02 0.586E+01 -.230E+01 0.171E+01 -.241E-02 0.255E-02 0.273E-02
0.187E+02 0.107E+02 0.836E+02 -.204E+02 -.125E+02 -.887E+02 0.171E+01 0.172E+01 0.506E+01 0.141E-03 0.471E-03 -.159E-03
-.129E+02 -.560E+02 0.586E+02 0.135E+02 0.594E+02 -.633E+02 -.464E+00 -.328E+01 0.469E+01 0.212E-03 0.472E-03 -.944E-04
-.312E+02 -.590E+02 -.371E+02 0.330E+02 0.612E+02 0.420E+02 -.177E+01 -.221E+01 -.493E+01 0.174E-03 0.766E-03 -.103E-03
-.311E+02 0.781E+02 -.171E+02 0.349E+02 -.821E+02 0.178E+02 -.381E+01 0.400E+01 -.707E+00 0.733E-04 0.256E-03 -.276E-04
0.304E+02 0.159E+02 -.735E+02 -.315E+02 -.137E+02 0.784E+02 0.108E+01 -.223E+01 -.498E+01 -.631E-04 0.530E-03 0.275E-03
0.680E+02 0.547E+02 0.153E+02 -.727E+02 -.571E+02 -.172E+02 0.475E+01 0.232E+01 0.197E+01 0.100E-03 0.341E-03 0.346E-04
-.532E+02 0.682E+02 -.505E+01 0.549E+02 -.734E+02 0.578E+01 -.168E+01 0.528E+01 -.647E+00 0.517E-03 0.264E-03 0.140E-03
-.406E+02 -.567E+00 0.692E+02 0.402E+02 0.162E+01 -.747E+02 0.317E+00 -.103E+01 0.549E+01 0.380E-03 0.222E-03 -.263E-03
-.779E+02 -.340E+02 -.235E+02 0.819E+02 0.374E+02 0.256E+02 -.388E+01 -.347E+01 -.214E+01 0.314E-03 0.616E-04 0.175E-03
0.811E+02 0.277E+02 -.110E+02 -.850E+02 -.316E+02 0.116E+02 0.397E+01 0.389E+01 -.478E+00 -.617E-03 0.730E-03 0.419E-03
0.441E+02 -.653E+02 -.414E+02 -.455E+02 0.698E+02 0.446E+02 0.140E+01 -.446E+01 -.317E+01 -.396E-03 0.351E-03 0.270E-03
0.406E+02 -.402E+02 0.577E+02 -.405E+02 0.419E+02 -.630E+02 -.115E+00 -.175E+01 0.529E+01 -.358E-03 0.778E-03 -.260E-03
0.661E+02 0.161E+03 0.221E+03 -.674E+02 -.163E+03 -.257E+03 0.128E+01 0.196E+01 0.356E+02 -.390E-02 0.223E-02 -.254E-02
-.144E+03 0.163E+02 -.222E+03 0.140E+03 -.145E+02 0.257E+03 0.375E+01 -.172E+01 -.351E+02 0.455E-02 0.353E-02 0.132E-02
0.414E+02 -.993E+02 -.257E+03 -.273E+02 0.102E+03 0.291E+03 -.141E+02 -.241E+01 -.339E+02 0.440E-02 0.115E-01 0.562E-02
-----------------------------------------------------------------------------------------------
0.504E+01 -.599E+00 0.269E+02 0.355E-13 -.284E-13 0.000E+00 -.502E+01 0.543E+00 -.269E+02 0.643E-02 0.331E-01 0.244E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24191 10.31691 10.31251 -0.060312 -0.104311 -0.072807
6.46116 11.39726 8.82039 0.133279 0.380468 -0.061272
6.98624 12.63680 8.90921 -0.193446 -0.444268 -0.009925
5.10995 7.93174 10.73500 -0.013234 -0.063971 0.032745
8.89262 9.83970 10.40933 0.003843 0.001489 0.101299
3.97903 11.52585 10.97610 0.027418 0.072415 0.077566
6.12956 11.06326 7.83204 0.003879 -0.077168 -0.030656
7.07822 13.26602 8.02373 0.066748 0.169767 -0.044957
7.32901 13.06191 9.85953 -0.005763 -0.020082 -0.063939
5.86706 7.14094 10.87238 -0.033395 0.028583 -0.030180
4.89877 8.38771 11.72058 0.002690 -0.034816 -0.090669
4.18353 7.47978 10.35081 0.011435 -0.034705 0.000580
9.22122 8.79429 10.54065 -0.063175 0.066547 0.080432
8.81174 10.04059 9.32801 -0.035451 0.026552 0.010204
9.65318 10.51704 10.82744 0.045716 -0.066396 -0.002986
3.19939 10.75239 11.07201 0.026770 -0.027905 0.040371
3.70544 12.39215 11.59574 -0.009029 -0.034449 0.056580
4.01310 11.86083 9.92503 -0.009282 -0.008444 0.002930
5.56635 8.89927 9.78178 0.036742 0.136149 0.057562
7.66225 10.07183 11.10607 0.064904 0.014187 -0.035785
5.25210 11.03909 11.42265 -0.000338 0.020357 -0.017093
-----------------------------------------------------------------------------------
total drift: 0.023171 -0.022517 -0.002363
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4550743741 eV
energy without entropy= -116.4667180136 energy(sigma->0) = -116.45895559
d Force = 0.1214816E-02[ 0.769E-05, 0.242E-02] d Energy = 0.1218441E-02-0.363E-05
d Force = 0.3323065E+01[ 0.333E+01, 0.332E+01] d Ewald = 0.3323065E+01-0.892E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2947308E-02 (-0.3447145E-01)
number of electron 53.9999966 magnetization 0.0000000
augmentation part 2.4725459 magnetization 0.0000000
free energy = -0.116458016318E+03 energy without entropy= -0.116469664273E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.4850345E-03 (-0.6832776E-03)
number of electron 53.9999966 magnetization 0.0000000
augmentation part 2.4720818 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1684
1.1684
free energy = -0.116458501352E+03 energy without entropy= -0.116470146218E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.2940308E-04 (-0.2665621E-04)
number of electron 53.9999966 magnetization 0.0000000
augmentation part 2.4722027 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5234
0.9876 2.0592
free energy = -0.116458471949E+03 energy without entropy= -0.116470115578E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2803672E-04 (-0.8070000E-05)
number of electron 53.9999966 magnetization 0.0000000
augmentation part 2.4722120 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5011
2.4080 1.0476 1.0476
free energy = -0.116458499986E+03 energy without entropy= -0.116470143310E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4425289E-05 (-0.9081268E-06)
number of electron 53.9999966 magnetization 0.0000000
augmentation part 2.4722120 magnetization 0.0000000
free energy = -0.116458504411E+03 energy without entropy= -0.116470147570E+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 -93.8042 2 -58.4833 3 -58.9080 4 -59.5000 5 -59.5568
6 -59.5434 7 -41.9801 8 -42.1164 9 -42.0954 10 -41.7680
11 -41.8080 12 -41.8089 13 -41.7892 14 -41.8853 15 -41.7873
16 -41.8105 17 -41.8151 18 -41.8601 19 -80.2538 20 -80.2876
21 -80.2527
E-fermi : -6.0236 XC(G=0): -0.2601 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4392 1.00000
2 -24.7961 1.00000
3 -24.7148 1.00000
4 -18.8405 1.00000
5 -17.0503 1.00000
6 -16.6355 1.00000
7 -16.4579 1.00000
8 -14.2189 1.00000
9 -12.9004 1.00000
10 -11.7389 1.00000
11 -11.5930 1.00000
12 -11.4650 1.00000
13 -10.8598 1.00000
14 -10.7836 1.00000
15 -10.6622 1.00000
16 -10.4633 1.00000
17 -10.3629 1.00000
18 -10.2694 1.00000
19 -9.6850 1.00000
20 -8.3677 1.00000
21 -7.7062 1.00000
22 -7.5098 1.00000
23 -6.9510 1.00000
24 -6.8929 1.00000
25 -6.7820 1.00000
26 -6.6470 1.00005
27 -6.1920 0.99995
28 -1.7090 -0.00000
29 -0.5085 0.00000
30 -0.1951 0.00000
31 -0.1361 0.00000
32 0.0357 0.00000
33 0.0744 0.00000
34 0.1049 0.00000
35 0.2358 0.00000
36 0.2921 0.00000
37 0.2971 0.00000
38 0.3435 0.00000
39 0.4418 0.00000
40 0.4554 0.00000
41 0.4632 0.00000
42 0.4762 0.00000
43 0.4938 0.00000
44 0.5177 0.00000
45 0.5522 0.00000
46 0.5924 0.00000
47 0.6515 0.00000
48 0.6672 0.00000
49 0.6867 0.00000
50 0.7149 0.00000
51 0.7378 0.00000
52 0.7890 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4392 1.00000
2 -24.7961 1.00000
3 -24.7148 1.00000
4 -18.8405 1.00000
5 -17.0503 1.00000
6 -16.6355 1.00000
7 -16.4579 1.00000
8 -14.2189 1.00000
9 -12.9004 1.00000
10 -11.7389 1.00000
11 -11.5930 1.00000
12 -11.4650 1.00000
13 -10.8598 1.00000
14 -10.7836 1.00000
15 -10.6622 1.00000
16 -10.4633 1.00000
17 -10.3629 1.00000
18 -10.2694 1.00000
19 -9.6850 1.00000
20 -8.3677 1.00000
21 -7.7062 1.00000
22 -7.5098 1.00000
23 -6.9510 1.00000
24 -6.8929 1.00000
25 -6.7820 1.00000
26 -6.6470 1.00005
27 -6.1920 0.99995
28 -1.7090 -0.00000
29 -0.5085 0.00000
30 -0.1951 0.00000
31 -0.1361 0.00000
32 0.0357 0.00000
33 0.0744 0.00000
34 0.1049 0.00000
35 0.2358 0.00000
36 0.2921 0.00000
37 0.2971 0.00000
38 0.3435 0.00000
39 0.4418 0.00000
40 0.4554 0.00000
41 0.4632 0.00000
42 0.4762 0.00000
43 0.4938 0.00000
44 0.5177 0.00000
45 0.5522 0.00000
46 0.5923 0.00000
47 0.6515 0.00000
48 0.6672 0.00000
49 0.6867 0.00000
50 0.7149 0.00000
51 0.7378 0.00000
52 0.7889 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.643 27.412 -0.005 0.009 0.000 -0.009 0.016 0.000
27.412 38.261 -0.007 0.012 0.000 -0.013 0.022 0.000
-0.005 -0.007 4.354 0.002 -0.000 8.124 0.003 -0.001
0.009 0.012 0.002 4.356 0.001 0.003 8.126 0.001
0.000 0.000 -0.000 0.001 4.356 -0.001 0.001 8.126
-0.009 -0.013 8.124 0.003 -0.001 15.165 0.006 -0.001
0.016 0.022 0.003 8.126 0.001 0.006 15.169 0.002
0.000 0.000 -0.001 0.001 8.126 -0.001 0.002 15.170
pseudopotential strength for first ion, spin component: 2
19.643 27.412 -0.005 0.009 0.000 -0.009 0.016 0.000
27.412 38.261 -0.007 0.012 0.000 -0.013 0.022 0.000
-0.005 -0.007 4.354 0.002 -0.000 8.124 0.003 -0.001
0.009 0.012 0.002 4.356 0.001 0.003 8.126 0.001
0.000 0.000 -0.000 0.001 4.356 -0.001 0.001 8.126
-0.009 -0.013 8.124 0.003 -0.001 15.165 0.006 -0.001
0.016 0.022 0.003 8.126 0.001 0.006 15.169 0.002
0.000 0.000 -0.001 0.001 8.126 -0.001 0.002 15.170
total augmentation occupancy for first ion, spin component: 1
11.501 -5.920 -0.652 1.091 -0.120 0.283 -0.463 0.055
-5.920 3.239 0.492 -0.815 0.087 -0.196 0.317 -0.038
-0.652 0.492 5.215 0.483 -0.048 -1.624 -0.255 0.024
1.091 -0.815 0.483 5.198 0.205 -0.255 -1.619 -0.104
-0.120 0.087 -0.048 0.205 5.678 0.024 -0.104 -1.835
0.283 -0.196 -1.624 -0.255 0.024 0.530 0.114 -0.011
-0.463 0.317 -0.255 -1.619 -0.104 0.114 0.525 0.044
0.055 -0.038 0.024 -0.104 -1.835 -0.011 0.044 0.620
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
------------------------ 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 1226.36388 2177.63210 1261.04536 23.04685 -263.45873 -233.89134
Hartree 1788.95472 2783.20593 2010.46818 -0.47460 -220.50659 -198.14263
E(xc) -215.67713 -215.47836 -215.49094 0.25034 -0.08284 0.03640
Local -3574.31569 -5533.12749 -3841.30902 -21.47375 483.15559 430.86744
n-local -87.45367 -93.53974 -95.18069 -1.72221 -1.97136 -2.00539
augment 13.57590 15.44802 15.36237 0.39105 0.43080 0.45974
Kinetic 844.34796 861.42169 861.23568 0.02351 2.13492 2.55410
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2598920 -3.4936915 -2.9249096 0.0411878 -0.2982075 -0.1216826
in kB -0.4352438 -0.4664594 -0.3905187 0.0054992 -0.0398151 -0.0162464
external PRESSURE = -0.4307406 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
-----------------------------------------------------------------------------------------------
-.147E+02 -.245E+02 0.435E+02 0.146E+02 0.259E+02 -.459E+02 0.698E-01 -.159E+01 0.231E+01 -.187E-02 0.117E-03 -.172E-03
0.134E+02 -.103E+02 0.150E+03 -.140E+02 0.781E+01 -.148E+03 0.707E+00 0.278E+01 -.196E+01 -.546E-03 0.294E-02 -.265E-02
-.703E+02 -.193E+03 0.723E+02 0.704E+02 0.194E+03 -.723E+02 -.229E+00 -.602E+00 0.271E-01 -.200E-02 -.825E-03 -.281E-02
0.918E+02 0.209E+03 -.823E+02 -.939E+02 -.213E+03 0.863E+02 0.208E+01 0.462E+01 -.409E+01 -.330E-03 -.110E-02 -.309E-03
-.235E+03 0.478E+02 0.379E+02 0.241E+03 -.488E+02 -.407E+02 -.594E+01 0.107E+01 0.297E+01 0.158E-02 -.200E-02 0.182E-02
0.220E+03 -.106E+03 -.123E+02 -.226E+03 0.109E+03 0.107E+02 0.588E+01 -.230E+01 0.171E+01 -.350E-02 0.180E-02 0.322E-02
0.187E+02 0.109E+02 0.836E+02 -.204E+02 -.127E+02 -.886E+02 0.170E+01 0.173E+01 0.505E+01 0.710E-04 0.571E-03 0.115E-03
-.131E+02 -.559E+02 0.585E+02 0.136E+02 0.593E+02 -.631E+02 -.485E+00 -.327E+01 0.465E+01 -.150E-03 -.157E-04 -.127E-03
-.312E+02 -.591E+02 -.370E+02 0.330E+02 0.613E+02 0.419E+02 -.178E+01 -.222E+01 -.492E+01 -.206E-03 0.346E-03 -.174E-03
-.312E+02 0.782E+02 -.170E+02 0.351E+02 -.822E+02 0.177E+02 -.383E+01 0.402E+01 -.710E+00 -.691E-03 0.444E-03 -.568E-04
0.305E+02 0.159E+02 -.736E+02 -.316E+02 -.137E+02 0.785E+02 0.110E+01 -.223E+01 -.500E+01 -.125E-03 -.158E-03 -.332E-03
0.680E+02 0.548E+02 0.154E+02 -.728E+02 -.572E+02 -.173E+02 0.476E+01 0.232E+01 0.198E+01 0.541E-03 0.310E-03 0.341E-03
-.531E+02 0.682E+02 -.523E+01 0.548E+02 -.734E+02 0.596E+01 -.167E+01 0.528E+01 -.664E+00 0.705E-04 0.165E-03 0.232E-03
-.407E+02 -.522E+00 0.692E+02 0.403E+02 0.157E+01 -.747E+02 0.308E+00 -.102E+01 0.550E+01 0.102E-03 -.114E-03 -.118E-03
-.779E+02 -.340E+02 -.237E+02 0.818E+02 0.373E+02 0.258E+02 -.387E+01 -.346E+01 -.216E+01 0.533E-04 -.313E-03 0.204E-03
0.809E+02 0.279E+02 -.112E+02 -.848E+02 -.318E+02 0.117E+02 0.395E+01 0.390E+01 -.488E+00 -.986E-03 0.735E-04 0.452E-03
0.441E+02 -.652E+02 -.415E+02 -.455E+02 0.696E+02 0.447E+02 0.140E+01 -.445E+01 -.318E+01 -.667E-03 0.456E-03 0.497E-03
0.407E+02 -.401E+02 0.576E+02 -.407E+02 0.419E+02 -.628E+02 -.982E-01 -.175E+01 0.529E+01 -.546E-03 0.645E-03 -.584E-03
0.665E+02 0.160E+03 0.221E+03 -.677E+02 -.162E+03 -.256E+03 0.133E+01 0.186E+01 0.355E+02 -.520E-02 0.752E-03 0.192E-03
-.143E+03 0.161E+02 -.221E+03 0.140E+03 -.144E+02 0.256E+03 0.380E+01 -.172E+01 -.350E+02 0.516E-02 -.672E-03 0.816E-03
0.412E+02 -.999E+02 -.256E+03 -.271E+02 0.102E+03 0.290E+03 -.141E+02 -.254E+01 -.339E+02 0.304E-02 0.863E-02 0.613E-02
-----------------------------------------------------------------------------------------------
0.494E+01 -.468E+00 0.270E+02 0.568E-13 0.568E-13 -.171E-12 -.490E+01 0.429E+00 -.270E+02 -.618E-02 0.121E-01 0.669E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24170 10.31998 10.31221 -0.044185 -0.152237 -0.069266
6.46073 11.39795 8.81840 0.083588 0.275528 -0.082970
6.98446 12.63572 8.90615 -0.127413 -0.284685 -0.064376
5.11094 7.93091 10.73316 -0.030891 -0.016335 0.001036
8.89366 9.83838 10.41043 0.019889 0.008516 0.140021
3.97698 11.52735 10.97834 0.061614 0.049641 0.114348
6.12962 11.06018 7.83036 0.011548 -0.065732 -0.011168
7.08057 13.26723 8.02000 0.049622 0.118424 0.000798
7.32794 13.06352 9.85490 -0.010964 -0.028228 -0.049804
5.86723 7.14183 10.87000 0.010990 -0.008114 -0.029623
4.89819 8.38425 11.71798 -0.001883 -0.012728 -0.049375
4.18572 7.47953 10.34825 -0.014129 -0.051652 -0.012258
9.22016 8.79279 10.54462 -0.057428 0.062698 0.072464
8.81504 10.03837 9.32943 -0.032661 0.031850 -0.006932
9.65369 10.51508 10.83205 0.042336 -0.076727 -0.023140
3.20050 10.74992 11.07628 0.041075 -0.002754 0.036973
3.70417 12.39253 11.60105 -0.011659 -0.053404 0.036469
4.00790 11.86292 9.92715 -0.003858 -0.011564 0.014317
5.56535 8.90136 9.78148 0.049107 0.154354 0.069438
7.66320 10.07241 11.10516 0.011751 0.026947 -0.042749
5.25406 11.04312 11.42358 -0.046451 0.036203 -0.044205
-----------------------------------------------------------------------------------
total drift: 0.025689 -0.027122 -0.008034
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4585044111 eV
energy without entropy= -116.4701475702 energy(sigma->0) = -116.46238546
d Force = 0.3412981E-02[ 0.278E-02, 0.405E-02] d Energy = 0.3430037E-02-0.171E-04
d Force = 0.2200279E+01[ 0.221E+01, 0.219E+01] d Ewald = 0.2200284E+01-0.520E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003430 1 .order -0.003413 -0.004049 -0.002777
(g-gl).g = 0.319E-01 g.g = 0.275E-01 gl.gl = 0.199E-01
g(Force) = 0.275E-01 g(Stress)= 0.000E+00 ortho = 0.299E-04
gamma = 1.60111
trial = 0.14705
opt step = 0.46802 (harmonic = 0.46802) maximal distance =0.01688147
next E = -116.461518 (d E = -0.00644)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7734964E-03 (-0.1641921E+00)
number of electron 53.9999962 magnetization 0.0000000
augmentation part 2.4720170 magnetization 0.0000000
free energy = -0.116459273482E+03 energy without entropy= -0.116470926852E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2283849E-02 (-0.3236498E-02)
number of electron 53.9999962 magnetization 0.0000000
augmentation part 2.4711930 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1585
1.1585
free energy = -0.116461557331E+03 energy without entropy= -0.116473203236E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 3) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) : 0.1369531E-03 (-0.1428474E-03)
number of electron 53.9999962 magnetization 0.0000000
augmentation part 2.4713294 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5322
0.9725 2.0919
free energy = -0.116461420378E+03 energy without entropy= -0.116473063264E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 4) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1094660E-03 (-0.3938799E-04)
number of electron 53.9999963 magnetization 0.0000000
augmentation part 2.4713527 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4934
2.3888 1.0456 1.0456
free energy = -0.116461529844E+03 energy without entropy= -0.116473172760E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.9961756E-05 (-0.5319243E-05)
number of electron 53.9999963 magnetization 0.0000000
augmentation part 2.4713527 magnetization 0.0000000
free energy = -0.116461539806E+03 energy without entropy= -0.116473182235E+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 -93.8065 2 -58.4830 3 -58.9078 4 -59.4824 5 -59.5493
6 -59.5627 7 -41.9698 8 -42.0696 9 -42.0924 10 -41.8002
11 -41.8274 12 -41.8195 13 -41.7827 14 -41.8954 15 -41.7673
16 -41.8132 17 -41.8186 18 -41.8764 19 -80.2383 20 -80.2753
21 -80.2510
E-fermi : -6.0163 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 -25.4146 1.00000
2 -24.7792 1.00000
3 -24.6880 1.00000
4 -18.8598 1.00000
5 -17.0481 1.00000
6 -16.6446 1.00000
7 -16.4553 1.00000
8 -14.2105 1.00000
9 -12.8924 1.00000
10 -11.7313 1.00000
11 -11.5854 1.00000
12 -11.4491 1.00000
13 -10.8557 1.00000
14 -10.7830 1.00000
15 -10.6546 1.00000
16 -10.4613 1.00000
17 -10.3625 1.00000
18 -10.2563 1.00000
19 -9.7016 1.00000
20 -8.3574 1.00000
21 -7.6991 1.00000
22 -7.5141 1.00000
23 -6.9694 1.00000
24 -6.8859 1.00000
25 -6.7767 1.00000
26 -6.6402 1.00005
27 -6.1846 0.99995
28 -1.6889 -0.00000
29 -0.5106 0.00000
30 -0.1968 0.00000
31 -0.1389 0.00000
32 0.0325 0.00000
33 0.0727 0.00000
34 0.1022 0.00000
35 0.2310 0.00000
36 0.2865 0.00000
37 0.2932 0.00000
38 0.3396 0.00000
39 0.4347 0.00000
40 0.4535 0.00000
41 0.4584 0.00000
42 0.4739 0.00000
43 0.4898 0.00000
44 0.5117 0.00000
45 0.5481 0.00000
46 0.5870 0.00000
47 0.6457 0.00000
48 0.6602 0.00000
49 0.6888 0.00000
50 0.7097 0.00000
51 0.7334 0.00000
52 0.7837 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4146 1.00000
2 -24.7792 1.00000
3 -24.6880 1.00000
4 -18.8598 1.00000
5 -17.0481 1.00000
6 -16.6446 1.00000
7 -16.4553 1.00000
8 -14.2105 1.00000
9 -12.8924 1.00000
10 -11.7313 1.00000
11 -11.5854 1.00000
12 -11.4491 1.00000
13 -10.8557 1.00000
14 -10.7830 1.00000
15 -10.6546 1.00000
16 -10.4612 1.00000
17 -10.3625 1.00000
18 -10.2563 1.00000
19 -9.7016 1.00000
20 -8.3574 1.00000
21 -7.6991 1.00000
22 -7.5141 1.00000
23 -6.9694 1.00000
24 -6.8859 1.00000
25 -6.7767 1.00000
26 -6.6402 1.00005
27 -6.1846 0.99995
28 -1.6889 -0.00000
29 -0.5106 0.00000
30 -0.1968 0.00000
31 -0.1389 0.00000
32 0.0325 0.00000
33 0.0727 0.00000
34 0.1022 0.00000
35 0.2310 0.00000
36 0.2865 0.00000
37 0.2932 0.00000
38 0.3396 0.00000
39 0.4347 0.00000
40 0.4535 0.00000
41 0.4584 0.00000
42 0.4739 0.00000
43 0.4898 0.00000
44 0.5117 0.00000
45 0.5481 0.00000
46 0.5870 0.00000
47 0.6457 0.00000
48 0.6602 0.00000
49 0.6888 0.00000
50 0.7097 0.00000
51 0.7334 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
19.642 27.412 -0.005 0.009 0.000 -0.009 0.016 0.000
27.412 38.260 -0.007 0.012 0.000 -0.012 0.022 0.000
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.003 -0.001
0.009 0.012 0.002 4.355 0.001 0.003 8.125 0.001
0.000 0.000 -0.000 0.001 4.356 -0.001 0.001 8.126
-0.009 -0.012 8.123 0.003 -0.001 15.164 0.006 -0.001
0.016 0.022 0.003 8.125 0.001 0.006 15.169 0.002
0.000 0.000 -0.001 0.001 8.126 -0.001 0.002 15.169
pseudopotential strength for first ion, spin component: 2
19.642 27.412 -0.005 0.009 0.000 -0.009 0.016 0.000
27.412 38.260 -0.007 0.012 0.000 -0.012 0.022 0.000
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.003 -0.001
0.009 0.012 0.002 4.355 0.001 0.003 8.125 0.001
0.000 0.000 -0.000 0.001 4.356 -0.001 0.001 8.126
-0.009 -0.012 8.123 0.003 -0.001 15.164 0.006 -0.001
0.016 0.022 0.003 8.125 0.001 0.006 15.169 0.002
0.000 0.000 -0.001 0.001 8.126 -0.001 0.002 15.169
total augmentation occupancy for first ion, spin component: 1
11.444 -5.885 -0.632 1.087 -0.125 0.275 -0.461 0.057
-5.885 3.219 0.480 -0.814 0.089 -0.191 0.316 -0.039
-0.632 0.480 5.190 0.478 -0.061 -1.615 -0.254 0.029
1.087 -0.814 0.478 5.191 0.187 -0.253 -1.616 -0.098
-0.125 0.089 -0.061 0.187 5.641 0.029 -0.098 -1.821
0.275 -0.191 -1.615 -0.253 0.029 0.527 0.113 -0.013
-0.461 0.316 -0.254 -1.616 -0.098 0.113 0.524 0.042
0.057 -0.039 0.029 -0.098 -1.821 -0.013 0.042 0.615
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
------------------------ 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 1222.82723 2176.26333 1261.10509 21.94705 -261.16594 -233.64392
Hartree 1786.57153 2780.85449 2010.61351 -1.59654 -219.08917 -197.46460
E(xc) -215.66509 -215.45634 -215.47730 0.25575 -0.07884 0.03822
Local -3568.52928 -5529.03856 -3841.70076 -19.17114 479.63507 429.92155
n-local -87.49679 -93.56741 -95.14812 -1.76203 -1.99326 -2.02562
augment 13.57058 15.43538 15.36003 0.39653 0.42705 0.45618
Kinetic 844.44073 861.10659 861.27163 0.00261 2.06328 2.46307
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3369368 -3.4583746 -3.0317752 0.0722418 -0.2017997 -0.2551245
in kB -0.4455304 -0.4617441 -0.4047868 0.0096453 -0.0269432 -0.0340629
external PRESSURE = -0.4373538 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
-----------------------------------------------------------------------------------------------
-.145E+02 -.247E+02 0.433E+02 0.144E+02 0.261E+02 -.457E+02 0.121E+00 -.169E+01 0.235E+01 -.512E-02 -.160E-02 0.349E-03
0.138E+02 -.948E+01 0.150E+03 -.145E+02 0.681E+01 -.148E+03 0.671E+00 0.271E+01 -.196E+01 -.181E-02 0.484E-02 -.540E-02
-.700E+02 -.194E+03 0.730E+02 0.702E+02 0.194E+03 -.732E+02 -.143E+00 -.450E+00 -.152E-01 -.464E-02 -.231E-02 -.598E-02
0.910E+02 0.209E+03 -.815E+02 -.931E+02 -.213E+03 0.855E+02 0.202E+01 0.467E+01 -.407E+01 -.115E-02 -.376E-02 -.782E-03
-.235E+03 0.481E+02 0.380E+02 0.241E+03 -.492E+02 -.407E+02 -.594E+01 0.109E+01 0.301E+01 0.194E-02 -.509E-02 0.397E-02
0.219E+03 -.105E+03 -.128E+02 -.225E+03 0.108E+03 0.113E+02 0.591E+01 -.228E+01 0.171E+01 -.634E-02 0.179E-02 0.715E-02
0.186E+02 0.112E+02 0.834E+02 -.202E+02 -.131E+02 -.884E+02 0.169E+01 0.177E+01 0.501E+01 -.640E-04 0.816E-03 0.261E-03
-.134E+02 -.557E+02 0.582E+02 0.140E+02 0.590E+02 -.627E+02 -.528E+00 -.324E+01 0.457E+01 -.413E-03 -.136E-03 -.181E-03
-.313E+02 -.593E+02 -.368E+02 0.330E+02 0.615E+02 0.416E+02 -.179E+01 -.226E+01 -.490E+01 -.521E-03 0.601E-03 -.345E-03
-.314E+02 0.783E+02 -.169E+02 0.354E+02 -.824E+02 0.176E+02 -.388E+01 0.406E+01 -.717E+00 -.176E-02 0.845E-03 -.186E-03
0.307E+02 0.160E+02 -.736E+02 -.318E+02 -.138E+02 0.787E+02 0.113E+01 -.222E+01 -.504E+01 -.310E-03 -.609E-03 -.826E-03
0.680E+02 0.549E+02 0.156E+02 -.729E+02 -.573E+02 -.176E+02 0.478E+01 0.233E+01 0.200E+01 0.121E-02 0.440E-03 0.741E-03
-.529E+02 0.683E+02 -.562E+01 0.545E+02 -.736E+02 0.638E+01 -.165E+01 0.528E+01 -.701E+00 -.186E-03 0.512E-04 0.482E-03
-.408E+02 -.423E+00 0.692E+02 0.405E+02 0.148E+01 -.748E+02 0.287E+00 -.102E+01 0.553E+01 -.926E-04 -.455E-03 -.355E-03
-.778E+02 -.338E+02 -.241E+02 0.816E+02 0.371E+02 0.262E+02 -.384E+01 -.344E+01 -.220E+01 -.803E-05 -.718E-03 0.470E-03
0.804E+02 0.283E+02 -.115E+02 -.842E+02 -.322E+02 0.121E+02 0.389E+01 0.393E+01 -.510E+00 -.190E-02 -.279E-03 0.895E-03
0.439E+02 -.648E+02 -.418E+02 -.453E+02 0.691E+02 0.450E+02 0.137E+01 -.441E+01 -.321E+01 -.133E-02 0.694E-03 0.103E-02
0.410E+02 -.400E+02 0.574E+02 -.409E+02 0.418E+02 -.626E+02 -.620E-01 -.176E+01 0.529E+01 -.115E-02 0.101E-02 -.126E-02
0.672E+02 0.159E+03 0.220E+03 -.685E+02 -.160E+03 -.255E+03 0.143E+01 0.166E+01 0.354E+02 -.119E-01 -.414E-03 -.168E-03
-.142E+03 0.158E+02 -.220E+03 0.138E+03 -.141E+02 0.255E+03 0.390E+01 -.172E+01 -.349E+02 0.785E-02 -.336E-02 0.207E-02
0.406E+02 -.101E+03 -.256E+03 -.267E+02 0.104E+03 0.289E+03 -.140E+02 -.285E+01 -.338E+02 0.621E-02 0.158E-01 0.135E-01
-----------------------------------------------------------------------------------------------
0.470E+01 -.215E+00 0.271E+02 0.000E+00 -.284E-13 -.568E-13 -.466E+01 0.174E+00 -.271E+02 -.215E-01 0.817E-02 0.155E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24124 10.32667 10.31157 -0.009190 -0.256695 -0.050715
6.45979 11.39945 8.81406 -0.026794 0.047040 -0.131851
6.98056 12.63339 8.89945 0.018951 0.062819 -0.182539
5.11312 7.92909 10.72916 -0.068271 0.090928 -0.070414
8.89592 9.83550 10.41284 0.053287 0.027424 0.224556
3.97252 11.53061 10.98323 0.129732 0.003498 0.197072
6.12975 11.05348 7.82670 0.029017 -0.039697 0.032423
7.08571 13.26988 8.01187 0.011000 0.006293 0.098298
7.32561 13.06703 9.84479 -0.022667 -0.047043 -0.020633
5.86761 7.14378 10.86479 0.109714 -0.089784 -0.028952
4.89693 8.37668 11.71233 -0.012013 0.034605 0.040189
4.19050 7.47900 10.34267 -0.070069 -0.088912 -0.041463
9.21785 8.78954 10.55329 -0.045129 0.054871 0.054147
8.82223 10.03352 9.33252 -0.026153 0.042962 -0.044187
9.65480 10.51081 10.84211 0.034816 -0.099991 -0.068300
3.20293 10.74455 11.08561 0.073465 0.053484 0.028270
3.70139 12.39336 11.61263 -0.016830 -0.095283 -0.008469
3.99656 11.86749 9.93178 0.008260 -0.019140 0.039811
5.56319 8.90593 9.78082 0.075228 0.190018 0.095706
7.66528 10.07367 11.10317 -0.101271 0.053891 -0.059004
5.25832 11.05192 11.42560 -0.145083 0.068712 -0.103946
-----------------------------------------------------------------------------------
total drift: 0.025004 -0.032489 -0.005576
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4615398057 eV
energy without entropy= -116.4731822349 energy(sigma->0) = -116.46542062
d Force = 0.3031603E-02[ 0.179E-05, 0.606E-02] d Energy = 0.3035395E-02-0.379E-05
d Force = 0.4845479E+01[ 0.487E+01, 0.482E+01] d Ewald = 0.4845533E+01-0.545E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3321252E-02 (-0.4504073E-01)
number of electron 53.9999959 magnetization 0.0000000
augmentation part 2.4722877 magnetization 0.0000000
free energy = -0.116464851096E+03 energy without entropy= -0.116476504720E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6954790E-03 (-0.8916642E-03)
number of electron 53.9999959 magnetization 0.0000000
augmentation part 2.4726517 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0310
1.0310
free energy = -0.116465546575E+03 energy without entropy= -0.116477200837E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.5638882E-04 (-0.1988430E-04)
number of electron 53.9999959 magnetization 0.0000000
augmentation part 2.4724630 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6349
0.9957 2.2741
free energy = -0.116465490186E+03 energy without entropy= -0.116477144603E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1750387E-04 (-0.1928260E-04)
number of electron 53.9999959 magnetization 0.0000000
augmentation part 2.4724414 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3619
2.2650 0.9103 0.9103
free energy = -0.116465507690E+03 energy without entropy= -0.116477162668E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1905399E-05 (-0.4197485E-05)
number of electron 53.9999959 magnetization 0.0000000
augmentation part 2.4724414 magnetization 0.0000000
free energy = -0.116465509596E+03 energy without entropy= -0.116477164981E+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 -93.8066 2 -58.4752 3 -58.8975 4 -59.4971 5 -59.5497
6 -59.5556 7 -41.9693 8 -42.0689 9 -42.0745 10 -41.8012
11 -41.8396 12 -41.8303 13 -41.7893 14 -41.8731 15 -41.7802
16 -41.8018 17 -41.8233 18 -41.8547 19 -80.2558 20 -80.2752
21 -80.2447
E-fermi : -6.0213 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 -25.4208 1.00000
2 -24.7827 1.00000
3 -24.6979 1.00000
4 -18.8586 1.00000
5 -17.0500 1.00000
6 -16.6573 1.00000
7 -16.4494 1.00000
8 -14.2047 1.00000
9 -12.8934 1.00000
10 -11.7414 1.00000
11 -11.5847 1.00000
12 -11.4432 1.00000
13 -10.8553 1.00000
14 -10.7889 1.00000
15 -10.6616 1.00000
16 -10.4664 1.00000
17 -10.3634 1.00000
18 -10.2604 1.00000
19 -9.7040 1.00000
20 -8.3431 1.00000
21 -7.7041 1.00000
22 -7.5135 1.00000
23 -6.9676 1.00000
24 -6.8770 1.00000
25 -6.7805 1.00000
26 -6.6361 1.00006
27 -6.1896 0.99994
28 -1.6742 -0.00000
29 -0.5111 0.00000
30 -0.1969 0.00000
31 -0.1379 0.00000
32 0.0360 0.00000
33 0.0696 0.00000
34 0.1055 0.00000
35 0.2348 0.00000
36 0.2858 0.00000
37 0.2884 0.00000
38 0.3406 0.00000
39 0.4400 0.00000
40 0.4527 0.00000
41 0.4623 0.00000
42 0.4724 0.00000
43 0.4900 0.00000
44 0.5144 0.00000
45 0.5439 0.00000
46 0.5859 0.00000
47 0.6381 0.00000
48 0.6590 0.00000
49 0.6962 0.00000
50 0.7105 0.00000
51 0.7274 0.00000
52 0.7889 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4208 1.00000
2 -24.7827 1.00000
3 -24.6979 1.00000
4 -18.8586 1.00000
5 -17.0500 1.00000
6 -16.6573 1.00000
7 -16.4494 1.00000
8 -14.2047 1.00000
9 -12.8934 1.00000
10 -11.7414 1.00000
11 -11.5847 1.00000
12 -11.4432 1.00000
13 -10.8553 1.00000
14 -10.7889 1.00000
15 -10.6616 1.00000
16 -10.4664 1.00000
17 -10.3634 1.00000
18 -10.2604 1.00000
19 -9.7040 1.00000
20 -8.3431 1.00000
21 -7.7041 1.00000
22 -7.5135 1.00000
23 -6.9676 1.00000
24 -6.8770 1.00000
25 -6.7805 1.00000
26 -6.6361 1.00006
27 -6.1896 0.99994
28 -1.6742 -0.00000
29 -0.5111 0.00000
30 -0.1969 0.00000
31 -0.1379 0.00000
32 0.0360 0.00000
33 0.0696 0.00000
34 0.1055 0.00000
35 0.2348 0.00000
36 0.2859 0.00000
37 0.2884 0.00000
38 0.3406 0.00000
39 0.4401 0.00000
40 0.4527 0.00000
41 0.4623 0.00000
42 0.4724 0.00000
43 0.4900 0.00000
44 0.5144 0.00000
45 0.5439 0.00000
46 0.5859 0.00000
47 0.6381 0.00000
48 0.6590 0.00000
49 0.6962 0.00000
50 0.7105 0.00000
51 0.7274 0.00000
52 0.7889 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.642 27.412 -0.005 0.009 0.000 -0.009 0.016 0.000
27.412 38.260 -0.007 0.012 0.000 -0.013 0.023 0.000
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.003 -0.001
0.009 0.012 0.002 4.355 0.001 0.003 8.125 0.001
0.000 0.000 -0.000 0.001 4.356 -0.001 0.001 8.126
-0.009 -0.013 8.123 0.003 -0.001 15.164 0.006 -0.001
0.016 0.023 0.003 8.125 0.001 0.006 15.168 0.002
0.000 0.000 -0.001 0.001 8.126 -0.001 0.002 15.169
pseudopotential strength for first ion, spin component: 2
19.642 27.412 -0.005 0.009 0.000 -0.009 0.016 0.000
27.412 38.260 -0.007 0.012 0.000 -0.013 0.023 0.000
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.003 -0.001
0.009 0.012 0.002 4.355 0.001 0.003 8.125 0.001
0.000 0.000 -0.000 0.001 4.356 -0.001 0.001 8.126
-0.009 -0.013 8.123 0.003 -0.001 15.164 0.006 -0.001
0.016 0.023 0.003 8.125 0.001 0.006 15.168 0.002
0.000 0.000 -0.001 0.001 8.126 -0.001 0.002 15.169
total augmentation occupancy for first ion, spin component: 1
11.450 -5.890 -0.676 1.072 -0.128 0.292 -0.455 0.058
-5.890 3.222 0.506 -0.804 0.091 -0.201 0.312 -0.039
-0.676 0.506 5.213 0.492 -0.043 -1.624 -0.259 0.022
1.072 -0.804 0.492 5.175 0.205 -0.258 -1.610 -0.105
-0.128 0.091 -0.043 0.205 5.642 0.022 -0.105 -1.821
0.292 -0.201 -1.624 -0.258 0.022 0.530 0.115 -0.010
-0.455 0.312 -0.259 -1.610 -0.105 0.115 0.522 0.045
0.058 -0.039 0.022 -0.105 -1.821 -0.010 0.045 0.615
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
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0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
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0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
------------------------ 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 1223.05361 2176.71465 1259.69048 21.90086 -259.78851 -232.99449
Hartree 1786.35457 2780.24619 2010.63480 -2.17752 -218.53855 -197.35416
E(xc) -215.67467 -215.46735 -215.49056 0.25504 -0.07851 0.03697
Local -3568.42657 -5528.60699 -3840.62093 -18.42039 477.86189 429.24034
n-local -87.53687 -93.54983 -95.24435 -1.72200 -1.97391 -1.98812
augment 13.57048 15.43399 15.38411 0.39439 0.42221 0.45202
Kinetic 844.43280 860.98897 861.59730 -0.06008 2.00991 2.43530
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2825066 -3.2962241 -3.1050004 0.1702928 -0.0854711 -0.1721332
in kB -0.4382631 -0.4400946 -0.4145634 0.0227366 -0.0114117 -0.0229823
external PRESSURE = -0.4309737 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
-----------------------------------------------------------------------------------------------
-.145E+02 -.252E+02 0.430E+02 0.144E+02 0.266E+02 -.455E+02 0.133E+00 -.149E+01 0.241E+01 -.269E-02 -.101E-01 -.177E-02
0.140E+02 -.919E+01 0.150E+03 -.147E+02 0.648E+01 -.148E+03 0.663E+00 0.267E+01 -.194E+01 -.566E-03 -.291E-02 -.563E-02
-.699E+02 -.194E+03 0.733E+02 0.701E+02 0.194E+03 -.734E+02 -.115E+00 -.411E+00 0.139E-01 -.187E-02 -.449E-02 -.713E-02
0.909E+02 0.209E+03 -.809E+02 -.929E+02 -.213E+03 0.849E+02 0.204E+01 0.468E+01 -.406E+01 -.279E-03 -.312E-02 -.177E-02
-.235E+03 0.482E+02 0.376E+02 0.241E+03 -.493E+02 -.405E+02 -.598E+01 0.110E+01 0.295E+01 0.383E-02 -.656E-02 0.431E-02
0.219E+03 -.105E+03 -.131E+02 -.225E+03 0.108E+03 0.116E+02 0.591E+01 -.229E+01 0.165E+01 -.272E-02 -.297E-02 0.669E-02
0.186E+02 0.115E+02 0.834E+02 -.202E+02 -.133E+02 -.884E+02 0.169E+01 0.180E+01 0.502E+01 0.335E-03 -.506E-03 0.885E-03
-.136E+02 -.558E+02 0.581E+02 0.142E+02 0.590E+02 -.626E+02 -.550E+00 -.326E+01 0.457E+01 -.483E-04 -.659E-03 -.800E-04
-.312E+02 -.593E+02 -.367E+02 0.330E+02 0.615E+02 0.415E+02 -.178E+01 -.226E+01 -.489E+01 0.313E-03 0.112E-03 -.205E-03
-.314E+02 0.782E+02 -.169E+02 0.354E+02 -.823E+02 0.175E+02 -.387E+01 0.405E+01 -.717E+00 0.244E-03 -.107E-02 0.635E-06
0.307E+02 0.161E+02 -.736E+02 -.318E+02 -.138E+02 0.787E+02 0.113E+01 -.221E+01 -.505E+01 -.186E-03 -.509E-03 0.718E-03
0.679E+02 0.549E+02 0.156E+02 -.728E+02 -.573E+02 -.177E+02 0.478E+01 0.234E+01 0.200E+01 -.363E-03 -.881E-03 -.197E-03
-.528E+02 0.684E+02 -.574E+01 0.544E+02 -.737E+02 0.650E+01 -.164E+01 0.530E+01 -.707E+00 -.662E-04 -.704E-03 0.529E-03
-.409E+02 -.355E+00 0.691E+02 0.406E+02 0.139E+01 -.746E+02 0.282E+00 -.100E+01 0.550E+01 0.469E-04 -.118E-02 -.237E-03
-.778E+02 -.338E+02 -.242E+02 0.817E+02 0.371E+02 0.263E+02 -.386E+01 -.345E+01 -.221E+01 0.435E-03 -.113E-02 0.614E-03
0.803E+02 0.284E+02 -.116E+02 -.841E+02 -.323E+02 0.122E+02 0.386E+01 0.393E+01 -.508E+00 -.344E-03 -.952E-03 0.746E-03
0.440E+02 -.647E+02 -.419E+02 -.454E+02 0.691E+02 0.452E+02 0.138E+01 -.442E+01 -.322E+01 -.466E-03 -.761E-03 0.687E-03
0.411E+02 -.400E+02 0.572E+02 -.411E+02 0.417E+02 -.624E+02 -.417E-01 -.174E+01 0.527E+01 -.512E-03 -.613E-03 -.767E-05
0.676E+02 0.159E+03 0.220E+03 -.691E+02 -.160E+03 -.255E+03 0.150E+01 0.163E+01 0.354E+02 0.273E-02 0.673E-02 -.190E-02
-.142E+03 0.155E+02 -.220E+03 0.138E+03 -.136E+02 0.255E+03 0.398E+01 -.180E+01 -.348E+02 -.894E-03 -.990E-02 -.451E-03
0.397E+02 -.102E+03 -.255E+03 -.255E+02 0.104E+03 0.289E+03 -.142E+02 -.293E+01 -.337E+02 -.748E-02 0.277E-02 0.511E-02
-----------------------------------------------------------------------------------------------
0.475E+01 -.228E+00 0.270E+02 -.568E-13 -.711E-13 0.568E-13 -.471E+01 0.236E+00 -.270E+02 -.106E-01 -.394E-01 0.903E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24096 10.32676 10.31079 0.001948 -0.123372 -0.028975
6.45914 11.40053 8.81096 -0.054937 -0.050590 -0.086526
6.97917 12.63308 8.89489 0.069732 0.145265 -0.130138
5.11330 7.92928 10.72682 -0.037223 0.068711 -0.068663
8.89738 9.83462 10.41610 -0.001822 0.029431 0.122912
3.97204 11.53196 10.98722 0.105967 -0.022354 0.115129
6.13010 11.05036 7.82555 0.022223 -0.037925 0.006230
7.08790 13.27101 8.00958 0.002332 0.006006 0.067896
7.32443 13.06797 9.84049 -0.033722 -0.061315 -0.033992
5.86887 7.14366 10.86239 0.092931 -0.061710 -0.040608
4.89630 8.37397 11.71045 -0.015540 0.044018 0.053741
4.19172 7.47788 10.33999 -0.071342 -0.082124 -0.053202
9.21646 8.78878 10.55734 -0.035077 0.031278 0.056992
8.82488 10.03200 9.33331 -0.010403 0.031681 0.019635
9.65561 10.50807 10.84548 0.062108 -0.069517 -0.048746
3.20466 10.74292 11.08967 0.075740 0.068525 0.030490
3.70009 12.39272 11.61722 -0.026549 -0.070065 0.008123
3.99206 11.86914 9.93405 0.008379 -0.025830 0.082971
5.56308 8.90971 9.78153 0.029202 0.091853 0.077483
7.66509 10.07473 11.10176 -0.104613 0.057050 -0.033491
5.25856 11.05618 11.42537 -0.079333 0.030982 -0.117263
-----------------------------------------------------------------------------------
total drift: 0.023073 -0.031626 -0.005542
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4655095956 eV
energy without entropy= -116.4771649808 energy(sigma->0) = -116.46939472
d Force = 0.3955103E-02[ 0.320E-02, 0.471E-02] d Energy = 0.3969790E-02-0.147E-04
d Force = 0.7369648E+00[ 0.744E+00, 0.730E+00] d Ewald = 0.7369634E+00 0.145E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003970 1 .order -0.003955 -0.004708 -0.003202
(g-gl).g = 0.169E-01 g.g = 0.223E-01 gl.gl = 0.275E-01
g(Force) = 0.223E-01 g(Stress)= 0.000E+00 ortho = 0.558E-05
gamma = 0.61437
trial = 0.21124
opt step = 0.66031 (harmonic = 0.66031) maximal distance =0.01436303
next E = -116.468898 (d E = -0.00736)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4281229E-03 (-0.2034909E+00)
number of electron 53.9999956 magnetization 0.0000000
augmentation part 2.4744340 magnetization 0.0000000
free energy = -0.116465935813E+03 energy without entropy= -0.116477628307E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3122344E-02 (-0.4026251E-02)
number of electron 53.9999956 magnetization 0.0000000
augmentation part 2.4754157 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0298
1.0298
free energy = -0.116469058157E+03 energy without entropy= -0.116480752156E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.3006389E-03 (-0.9158952E-04)
number of electron 53.9999956 magnetization 0.0000000
augmentation part 2.4749381 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6318
0.9956 2.2680
free energy = -0.116468757518E+03 energy without entropy= -0.116480451298E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2780543E-04 (-0.8951386E-04)
number of electron 53.9999956 magnetization 0.0000000
augmentation part 2.4748312 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3588
2.2608 0.9078 0.9078
free energy = -0.116468785324E+03 energy without entropy= -0.116480481622E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 5) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.2743645E-05 (-0.2012993E-04)
number of electron 53.9999956 magnetization 0.0000000
augmentation part 2.4748879 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3441
2.3960 1.0777 1.0777 0.8252
free energy = -0.116468788067E+03 energy without entropy= -0.116480486017E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.3272222E-05 (-0.3957439E-05)
number of electron 53.9999956 magnetization 0.0000000
augmentation part 2.4748879 magnetization 0.0000000
free energy = -0.116468784795E+03 energy without entropy= -0.116480483458E+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 -93.8078 2 -58.4605 3 -58.8766 4 -59.5223 5 -59.5522
6 -59.5428 7 -41.9672 8 -42.0654 9 -42.0365 10 -41.8053
11 -41.8686 12 -41.8560 13 -41.8062 14 -41.8295 15 -41.8123
16 -41.7740 17 -41.8293 18 -41.8055 19 -80.2978 20 -80.2734
21 -80.2271
E-fermi : -6.0311 XC(G=0): -0.2704 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4357 1.00000
2 -24.7930 1.00000
3 -24.7155 1.00000
4 -18.8558 1.00000
5 -17.0563 1.00000
6 -16.6840 1.00000
7 -16.4359 1.00000
8 -14.1927 1.00000
9 -12.8960 1.00000
10 -11.7645 1.00000
11 -11.5829 1.00000
12 -11.4303 1.00000
13 -10.8555 1.00000
14 -10.8019 1.00000
15 -10.6766 1.00000
16 -10.4781 1.00000
17 -10.3640 1.00000
18 -10.2681 1.00000
19 -9.7090 1.00000
20 -8.3126 1.00000
21 -7.7166 1.00000
22 -7.5140 1.00000
23 -6.9635 1.00000
24 -6.8589 1.00000
25 -6.7896 1.00000
26 -6.6249 1.00011
27 -6.1994 0.99989
28 -1.6430 -0.00000
29 -0.5119 0.00000
30 -0.1975 0.00000
31 -0.1324 0.00000
32 0.0395 0.00000
33 0.0677 0.00000
34 0.1047 0.00000
35 0.2292 0.00000
36 0.2713 0.00000
37 0.2820 0.00000
38 0.3361 0.00000
39 0.4319 0.00000
40 0.4533 0.00000
41 0.4563 0.00000
42 0.4631 0.00000
43 0.4868 0.00000
44 0.5092 0.00000
45 0.5316 0.00000
46 0.5778 0.00000
47 0.6226 0.00000
48 0.6454 0.00000
49 0.6894 0.00000
50 0.7013 0.00000
51 0.7163 0.00000
52 0.7838 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4357 1.00000
2 -24.7930 1.00000
3 -24.7155 1.00000
4 -18.8558 1.00000
5 -17.0563 1.00000
6 -16.6840 1.00000
7 -16.4359 1.00000
8 -14.1927 1.00000
9 -12.8960 1.00000
10 -11.7645 1.00000
11 -11.5829 1.00000
12 -11.4303 1.00000
13 -10.8555 1.00000
14 -10.8019 1.00000
15 -10.6766 1.00000
16 -10.4781 1.00000
17 -10.3640 1.00000
18 -10.2681 1.00000
19 -9.7090 1.00000
20 -8.3126 1.00000
21 -7.7166 1.00000
22 -7.5140 1.00000
23 -6.9635 1.00000
24 -6.8589 1.00000
25 -6.7896 1.00000
26 -6.6249 1.00011
27 -6.1994 0.99989
28 -1.6430 -0.00000
29 -0.5119 0.00000
30 -0.1975 0.00000
31 -0.1324 0.00000
32 0.0395 0.00000
33 0.0677 0.00000
34 0.1047 0.00000
35 0.2293 0.00000
36 0.2713 0.00000
37 0.2820 0.00000
38 0.3361 0.00000
39 0.4319 0.00000
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47 0.6227 0.00000
48 0.6454 0.00000
49 0.6894 0.00000
50 0.7013 0.00000
51 0.7163 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
19.642 27.412 -0.005 0.009 -0.000 -0.010 0.016 -0.000
27.412 38.260 -0.007 0.012 -0.000 -0.014 0.023 -0.000
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.003 -0.000
0.009 0.012 0.002 4.355 0.001 0.003 8.125 0.002
-0.000 -0.000 -0.000 0.001 4.356 -0.000 0.002 8.126
-0.010 -0.014 8.123 0.003 -0.000 15.164 0.006 -0.000
0.016 0.023 0.003 8.125 0.002 0.006 15.168 0.003
-0.000 -0.000 -0.000 0.002 8.126 -0.000 0.003 15.169
pseudopotential strength for first ion, spin component: 2
19.642 27.412 -0.005 0.009 -0.000 -0.010 0.016 -0.000
27.412 38.260 -0.007 0.012 -0.000 -0.014 0.023 -0.000
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.003 -0.000
0.009 0.012 0.002 4.355 0.001 0.003 8.125 0.002
-0.000 -0.000 -0.000 0.001 4.356 -0.000 0.002 8.126
-0.010 -0.014 8.123 0.003 -0.000 15.164 0.006 -0.000
0.016 0.023 0.003 8.125 0.002 0.006 15.168 0.003
-0.000 -0.000 -0.000 0.002 8.126 -0.000 0.003 15.169
total augmentation occupancy for first ion, spin component: 1
11.477 -5.908 -0.780 1.033 -0.133 0.332 -0.438 0.060
-5.908 3.233 0.568 -0.780 0.093 -0.224 0.302 -0.040
-0.780 0.568 5.269 0.521 -0.002 -1.645 -0.270 0.006
1.033 -0.780 0.521 5.141 0.247 -0.270 -1.599 -0.121
-0.133 0.093 -0.002 0.247 5.648 0.006 -0.121 -1.824
0.332 -0.224 -1.645 -0.270 0.006 0.539 0.119 -0.004
-0.438 0.302 -0.270 -1.599 -0.121 0.119 0.518 0.051
0.060 -0.040 0.006 -0.121 -1.824 -0.004 0.051 0.616
total augmentation occupancy for first ion, spin component: 2
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0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
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0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
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0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
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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 1223.50543 2177.66339 1256.67523 21.82990 -256.86127 -231.60744
Hartree 1785.85570 2778.93013 2010.67717 -3.39876 -217.35923 -197.10568
E(xc) -215.69559 -215.49111 -215.51934 0.25349 -0.07775 0.03437
Local -3568.13849 -5527.66250 -3838.32495 -16.86774 474.08572 427.77000
n-local -87.61823 -93.50981 -95.45156 -1.63580 -1.92883 -1.91517
augment 13.56967 15.42914 15.43362 0.38962 0.41158 0.44296
Kinetic 844.40203 860.72014 862.27591 -0.19926 1.89585 2.37084
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1753347 -2.9764840 -3.2897734 0.3714500 0.1660724 -0.0101213
in kB -0.4239541 -0.3974046 -0.4392334 0.0495941 0.0221731 -0.0013513
external PRESSURE = -0.4201974 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
-----------------------------------------------------------------------------------------------
-.145E+02 -.264E+02 0.425E+02 0.144E+02 0.277E+02 -.450E+02 0.161E+00 -.106E+01 0.254E+01 0.157E-02 -.151E-01 0.426E-02
0.144E+02 -.861E+01 0.149E+03 -.152E+02 0.578E+01 -.147E+03 0.650E+00 0.256E+01 -.192E+01 0.104E-02 -.573E-02 -.581E-02
-.696E+02 -.194E+03 0.738E+02 0.698E+02 0.194E+03 -.738E+02 -.551E-01 -.324E+00 0.796E-01 0.458E-03 -.433E-02 -.816E-02
0.906E+02 0.209E+03 -.797E+02 -.926E+02 -.214E+03 0.837E+02 0.209E+01 0.471E+01 -.405E+01 -.107E-02 -.113E-01 0.204E-02
-.235E+03 0.483E+02 0.370E+02 0.241E+03 -.494E+02 -.399E+02 -.607E+01 0.111E+01 0.281E+01 -.638E-03 -.936E-02 0.108E-01
0.220E+03 -.105E+03 -.137E+02 -.226E+03 0.107E+03 0.121E+02 0.591E+01 -.231E+01 0.153E+01 0.905E-03 -.766E-02 0.112E-01
0.185E+02 0.120E+02 0.833E+02 -.201E+02 -.139E+02 -.884E+02 0.168E+01 0.185E+01 0.502E+01 0.343E-03 -.177E-02 0.295E-04
-.140E+02 -.559E+02 0.580E+02 0.145E+02 0.592E+02 -.626E+02 -.598E+00 -.330E+01 0.455E+01 0.448E-03 -.699E-03 -.356E-03
-.312E+02 -.594E+02 -.365E+02 0.329E+02 0.615E+02 0.413E+02 -.178E+01 -.226E+01 -.486E+01 0.909E-03 -.147E-04 -.587E-04
-.314E+02 0.781E+02 -.167E+02 0.353E+02 -.821E+02 0.173E+02 -.385E+01 0.403E+01 -.715E+00 -.721E-03 -.766E-03 -.108E-03
0.308E+02 0.163E+02 -.736E+02 -.319E+02 -.141E+02 0.788E+02 0.115E+01 -.219E+01 -.508E+01 0.418E-03 -.233E-02 -.404E-03
0.677E+02 0.551E+02 0.158E+02 -.726E+02 -.575E+02 -.179E+02 0.478E+01 0.237E+01 0.200E+01 0.117E-02 -.139E-02 0.435E-03
-.526E+02 0.686E+02 -.599E+01 0.542E+02 -.740E+02 0.677E+01 -.162E+01 0.533E+01 -.719E+00 -.656E-03 -.114E-02 0.132E-02
-.410E+02 -.211E+00 0.688E+02 0.407E+02 0.120E+01 -.741E+02 0.270E+00 -.980E+00 0.543E+01 0.473E-04 -.212E-02 0.311E-03
-.779E+02 -.337E+02 -.244E+02 0.819E+02 0.371E+02 0.266E+02 -.390E+01 -.347E+01 -.223E+01 0.144E-03 -.199E-02 0.142E-02
0.800E+02 0.287E+02 -.118E+02 -.838E+02 -.326E+02 0.124E+02 0.382E+01 0.395E+01 -.504E+00 -.510E-04 -.241E-02 0.144E-02
0.441E+02 -.646E+02 -.422E+02 -.456E+02 0.690E+02 0.455E+02 0.140E+01 -.443E+01 -.325E+01 -.193E-03 -.131E-02 0.157E-02
0.415E+02 -.398E+02 0.570E+02 -.414E+02 0.415E+02 -.621E+02 0.722E-03 -.172E+01 0.522E+01 -.405E-03 -.127E-02 0.156E-04
0.686E+02 0.159E+03 0.219E+03 -.703E+02 -.160E+03 -.254E+03 0.165E+01 0.157E+01 0.353E+02 0.278E-02 -.175E-02 0.503E-02
-.142E+03 0.147E+02 -.219E+03 0.137E+03 -.127E+02 0.253E+03 0.413E+01 -.197E+01 -.346E+02 0.239E-03 -.159E-01 0.224E-02
0.378E+02 -.102E+03 -.254E+03 -.231E+02 0.105E+03 0.287E+03 -.146E+02 -.312E+01 -.334E+02 -.362E-02 -.794E-03 0.863E-02
-----------------------------------------------------------------------------------------------
0.485E+01 -.295E+00 0.268E+02 -.426E-13 -.128E-12 -.114E-12 -.483E+01 0.345E+00 -.269E+02 0.311E-02 -.891E-01 0.359E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24036 10.32695 10.30914 0.026720 0.166256 0.017634
6.45775 11.40283 8.80437 -0.114277 -0.264630 0.006884
6.97623 12.63243 8.88518 0.178205 0.327324 -0.018130
5.11369 7.92970 10.72186 0.028938 0.024694 -0.068501
8.90049 9.83274 10.42303 -0.117675 0.030965 -0.099587
3.97102 11.53483 10.99569 0.051104 -0.076781 -0.053663
6.13084 11.04374 7.82311 0.008455 -0.033187 -0.046817
7.09255 13.27342 8.00471 -0.016205 0.005525 0.004188
7.32194 13.06997 9.83135 -0.057525 -0.091171 -0.061944
5.87157 7.14339 10.85729 0.061839 -0.006660 -0.064144
4.89496 8.36822 11.70646 -0.024073 0.066433 0.086375
4.19431 7.47550 10.33430 -0.079092 -0.069152 -0.079792
9.21349 8.78717 10.56597 -0.013502 -0.019297 0.063285
8.83050 10.02876 9.33501 0.022501 0.008988 0.152413
9.65732 10.50223 10.85265 0.121490 -0.003327 -0.006369
3.20834 10.73946 11.09830 0.082623 0.103563 0.034609
3.69734 12.39137 11.62699 -0.046441 -0.018546 0.041964
3.98249 11.87265 9.93889 0.009197 -0.040694 0.177459
5.56285 8.91776 9.78304 -0.071128 -0.123025 0.037453
7.66469 10.07698 11.09877 -0.110093 0.060980 0.019333
5.25908 11.06523 11.42486 0.058939 -0.048258 -0.142650
-----------------------------------------------------------------------------------
total drift: 0.022059 -0.039105 -0.006644
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4687847952 eV
energy without entropy= -116.4804834582 energy(sigma->0) = -116.47268435
d Force = 0.3360333E-02[-0.864E-04, 0.681E-02] d Energy = 0.3275200E-02 0.851E-04
d Force = 0.1614726E+01[ 0.165E+01, 0.158E+01] d Ewald = 0.1614715E+01 0.114E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3217034E-02 (-0.5562368E-01)
number of electron 53.9999956 magnetization 0.0000000
augmentation part 2.4757490 magnetization 0.0000000
free energy = -0.116472005101E+03 energy without entropy= -0.116483705978E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.7839596E-03 (-0.1089595E-02)
number of electron 53.9999956 magnetization 0.0000000
augmentation part 2.4763163 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0853
1.0853
free energy = -0.116472789061E+03 energy without entropy= -0.116484490543E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.6552206E-04 (-0.3633460E-04)
number of electron 53.9999956 magnetization -0.0000000
augmentation part 2.4759955 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5708
0.9954 2.1461
free energy = -0.116472723539E+03 energy without entropy= -0.116484426342E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3811703E-04 (-0.1757508E-04)
number of electron 53.9999956 magnetization -0.0000000
augmentation part 2.4760320 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4966
2.2760 1.1069 1.1069
free energy = -0.116472761656E+03 energy without entropy= -0.116484466922E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1198848E-04 (-0.3674039E-05)
number of electron 53.9999956 magnetization -0.0000000
augmentation part 2.4760517 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4331
2.4644 0.8075 1.2303 1.2303
free energy = -0.116472773644E+03 energy without entropy= -0.116484479191E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8503267E-05 (-0.2324156E-06)
number of electron 53.9999956 magnetization -0.0000000
augmentation part 2.4760517 magnetization 0.0000000
free energy = -0.116472782147E+03 energy without entropy= -0.116484487780E+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 -93.8058 2 -58.4614 3 -58.8750 4 -59.5309 5 -59.5564
6 -59.5343 7 -41.9745 8 -42.0928 9 -42.0464 10 -41.7959
11 -41.8616 12 -41.8508 13 -41.8087 14 -41.8319 15 -41.8154
16 -41.7706 17 -41.8203 18 -41.7953 19 -80.3054 20 -80.2805
21 -80.2269
E-fermi : -6.0324 XC(G=0): -0.2679 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4479 1.00000
2 -24.8025 1.00000
3 -24.7292 1.00000
4 -18.8290 1.00000
5 -17.0616 1.00000
6 -16.6835 1.00000
7 -16.4355 1.00000
8 -14.2071 1.00000
9 -12.9024 1.00000
10 -11.7754 1.00000
11 -11.5877 1.00000
12 -11.4295 1.00000
13 -10.8557 1.00000
14 -10.8040 1.00000
15 -10.6788 1.00000
16 -10.4809 1.00000
17 -10.3661 1.00000
18 -10.2740 1.00000
19 -9.6996 1.00000
20 -8.3182 1.00000
21 -7.7188 1.00000
22 -7.5139 1.00000
23 -6.9433 1.00000
24 -6.8585 1.00000
25 -6.7909 1.00000
26 -6.6235 1.00012
27 -6.2006 0.99988
28 -1.6603 -0.00000
29 -0.5116 0.00000
30 -0.1964 0.00000
31 -0.1290 0.00000
32 0.0414 0.00000
33 0.0713 0.00000
34 0.1064 0.00000
35 0.2304 0.00000
36 0.2738 0.00000
37 0.2866 0.00000
38 0.3404 0.00000
39 0.4337 0.00000
40 0.4537 0.00000
41 0.4604 0.00000
42 0.4647 0.00000
43 0.4907 0.00000
44 0.5101 0.00000
45 0.5341 0.00000
46 0.5810 0.00000
47 0.6276 0.00000
48 0.6516 0.00000
49 0.6918 0.00000
50 0.7042 0.00000
51 0.7187 0.00000
52 0.7844 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4479 1.00000
2 -24.8025 1.00000
3 -24.7292 1.00000
4 -18.8290 1.00000
5 -17.0616 1.00000
6 -16.6835 1.00000
7 -16.4355 1.00000
8 -14.2071 1.00000
9 -12.9024 1.00000
10 -11.7754 1.00000
11 -11.5877 1.00000
12 -11.4295 1.00000
13 -10.8557 1.00000
14 -10.8040 1.00000
15 -10.6788 1.00000
16 -10.4809 1.00000
17 -10.3661 1.00000
18 -10.2740 1.00000
19 -9.6996 1.00000
20 -8.3182 1.00000
21 -7.7188 1.00000
22 -7.5139 1.00000
23 -6.9433 1.00000
24 -6.8585 1.00000
25 -6.7909 1.00000
26 -6.6235 1.00012
27 -6.2006 0.99988
28 -1.6603 -0.00000
29 -0.5116 0.00000
30 -0.1964 0.00000
31 -0.1289 0.00000
32 0.0414 0.00000
33 0.0713 0.00000
34 0.1064 0.00000
35 0.2304 0.00000
36 0.2738 0.00000
37 0.2866 0.00000
38 0.3404 0.00000
39 0.4337 0.00000
40 0.4537 0.00000
41 0.4604 0.00000
42 0.4647 0.00000
43 0.4907 0.00000
44 0.5101 0.00000
45 0.5342 0.00000
46 0.5810 0.00000
47 0.6276 0.00000
48 0.6517 0.00000
49 0.6918 0.00000
50 0.7042 0.00000
51 0.7187 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
19.642 27.412 -0.005 0.009 0.000 -0.010 0.016 0.000
27.412 38.260 -0.007 0.012 0.000 -0.014 0.023 0.000
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.003 -0.000
0.009 0.012 0.002 4.355 0.001 0.003 8.125 0.002
0.000 0.000 -0.000 0.001 4.356 -0.000 0.002 8.126
-0.010 -0.014 8.123 0.003 -0.000 15.165 0.006 -0.000
0.016 0.023 0.003 8.125 0.002 0.006 15.168 0.003
0.000 0.000 -0.000 0.002 8.126 -0.000 0.003 15.169
pseudopotential strength for first ion, spin component: 2
19.642 27.412 -0.005 0.009 0.000 -0.010 0.016 0.000
27.412 38.260 -0.007 0.012 0.000 -0.014 0.023 0.000
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.003 -0.000
0.009 0.012 0.002 4.355 0.001 0.003 8.125 0.002
0.000 0.000 -0.000 0.001 4.356 -0.000 0.002 8.126
-0.010 -0.014 8.123 0.003 -0.000 15.165 0.006 -0.000
0.016 0.023 0.003 8.125 0.002 0.006 15.168 0.003
0.000 0.000 -0.000 0.002 8.126 -0.000 0.003 15.169
total augmentation occupancy for first ion, spin component: 1
11.511 -5.929 -0.795 1.037 -0.128 0.338 -0.440 0.058
-5.929 3.245 0.576 -0.782 0.090 -0.228 0.303 -0.039
-0.795 0.576 5.284 0.525 -0.001 -1.651 -0.272 0.006
1.037 -0.782 0.525 5.149 0.258 -0.271 -1.602 -0.125
-0.128 0.090 -0.001 0.258 5.667 0.005 -0.125 -1.831
0.338 -0.228 -1.651 -0.271 0.005 0.541 0.120 -0.004
-0.440 0.303 -0.272 -1.602 -0.125 0.120 0.519 0.053
0.058 -0.039 0.006 -0.125 -1.831 -0.004 0.053 0.619
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
------------------------ 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 1223.89772 2177.11571 1256.24632 21.13175 -256.13596 -231.34643
Hartree 1785.60860 2778.67438 2010.51615 -3.81663 -216.64083 -197.01103
E(xc) -215.69925 -215.49652 -215.52799 0.25306 -0.07832 0.03257
Local -3568.14135 -5526.96986 -3837.75669 -15.82814 472.59513 427.42613
n-local -87.60994 -93.52472 -95.53543 -1.64835 -1.91152 -1.89906
augment 13.57500 15.43832 15.46061 0.39088 0.40927 0.44162
Kinetic 844.24967 860.61483 862.56325 -0.19094 1.88448 2.40160
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1754006 -3.2037143 -3.0896312 0.2916269 0.1222608 0.0454005
in kB -0.4239629 -0.4277432 -0.4125114 0.0389365 0.0163236 0.0060616
external PRESSURE = -0.4214058 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
-----------------------------------------------------------------------------------------------
-.145E+02 -.267E+02 0.425E+02 0.144E+02 0.280E+02 -.451E+02 0.141E+00 -.991E+00 0.254E+01 0.173E-02 -.622E-02 0.172E-02
0.144E+02 -.920E+01 0.149E+03 -.150E+02 0.656E+01 -.147E+03 0.704E+00 0.264E+01 -.191E+01 0.701E-03 -.522E-02 -.180E-02
-.691E+02 -.193E+03 0.741E+02 0.693E+02 0.193E+03 -.742E+02 -.982E-01 -.436E+00 0.110E+00 0.301E-02 0.139E-02 -.276E-02
0.906E+02 0.209E+03 -.795E+02 -.926E+02 -.214E+03 0.835E+02 0.208E+01 0.471E+01 -.402E+01 0.139E-02 -.388E-02 -.625E-03
-.235E+03 0.484E+02 0.365E+02 0.241E+03 -.495E+02 -.394E+02 -.608E+01 0.112E+01 0.281E+01 0.998E-03 -.442E-02 0.328E-02
0.220E+03 -.105E+03 -.142E+02 -.226E+03 0.107E+03 0.126E+02 0.592E+01 -.230E+01 0.151E+01 0.214E-03 -.404E-02 0.364E-02
0.184E+02 0.121E+02 0.834E+02 -.201E+02 -.141E+02 -.885E+02 0.168E+01 0.188E+01 0.504E+01 0.306E-03 -.112E-02 -.591E-04
-.141E+02 -.559E+02 0.581E+02 0.147E+02 0.593E+02 -.627E+02 -.616E+00 -.333E+01 0.459E+01 0.582E-03 -.138E-03 0.652E-04
-.312E+02 -.593E+02 -.365E+02 0.329E+02 0.615E+02 0.414E+02 -.178E+01 -.226E+01 -.489E+01 0.665E-03 -.490E-05 -.270E-03
-.314E+02 0.780E+02 -.166E+02 0.353E+02 -.820E+02 0.172E+02 -.384E+01 0.401E+01 -.712E+00 0.239E-03 -.443E-03 -.182E-03
0.308E+02 0.165E+02 -.736E+02 -.320E+02 -.142E+02 0.787E+02 0.115E+01 -.217E+01 -.507E+01 0.399E-03 -.745E-03 0.148E-03
0.676E+02 0.551E+02 0.159E+02 -.724E+02 -.575E+02 -.179E+02 0.476E+01 0.237E+01 0.199E+01 0.451E-03 -.721E-03 -.165E-03
-.525E+02 0.687E+02 -.619E+01 0.541E+02 -.740E+02 0.698E+01 -.161E+01 0.533E+01 -.732E+00 -.828E-04 -.554E-03 0.486E-03
-.411E+02 -.170E+00 0.688E+02 0.408E+02 0.115E+01 -.741E+02 0.258E+00 -.976E+00 0.543E+01 0.271E-03 -.102E-02 0.273E-03
-.779E+02 -.335E+02 -.245E+02 0.820E+02 0.370E+02 0.267E+02 -.391E+01 -.345E+01 -.224E+01 0.302E-03 -.869E-03 0.558E-03
0.800E+02 0.289E+02 -.120E+02 -.837E+02 -.328E+02 0.125E+02 0.381E+01 0.396E+01 -.510E+00 0.279E-03 -.863E-03 0.551E-03
0.442E+02 -.645E+02 -.424E+02 -.457E+02 0.689E+02 0.457E+02 0.141E+01 -.442E+01 -.326E+01 -.339E-04 -.741E-03 0.629E-03
0.417E+02 -.398E+02 0.570E+02 -.417E+02 0.415E+02 -.620E+02 0.250E-01 -.172E+01 0.522E+01 -.601E-04 -.801E-03 0.341E-03
0.689E+02 0.158E+03 0.218E+03 -.707E+02 -.160E+03 -.253E+03 0.167E+01 0.141E+01 0.352E+02 0.955E-03 -.511E-02 0.216E-02
-.142E+03 0.143E+02 -.218E+03 0.137E+03 -.122E+02 0.253E+03 0.417E+01 -.202E+01 -.345E+02 -.174E-03 -.606E-02 0.145E-02
0.370E+02 -.103E+03 -.253E+03 -.221E+02 0.106E+03 0.287E+03 -.148E+02 -.321E+01 -.333E+02 0.162E-02 -.304E-02 0.103E-02
-----------------------------------------------------------------------------------------------
0.497E+01 -.142E+00 0.266E+02 -.568E-13 -.853E-13 0.284E-12 -.497E+01 0.149E+00 -.267E+02 0.138E-01 -.446E-01 0.105E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24032 10.32875 10.30845 0.005693 0.208638 0.000795
6.45585 11.40134 8.80097 0.008573 -0.010747 0.055498
6.97651 12.63544 8.87987 0.050545 0.001448 0.014145
5.11419 7.93017 10.71853 0.016857 -0.025602 -0.013264
8.90092 9.83207 10.42566 -0.118901 0.022776 -0.095303
3.97100 11.53557 10.99961 0.022125 -0.052257 -0.068919
6.13132 11.03990 7.82134 -0.005930 -0.040941 -0.087119
7.09484 13.27475 8.00219 -0.012644 0.048920 -0.077722
7.32003 13.07010 9.82590 -0.037950 -0.060329 -0.012340
5.87363 7.14318 10.85394 0.034132 0.027637 -0.072914
4.89401 8.36586 11.70524 -0.019611 0.052424 0.059910
4.19487 7.47354 10.33048 -0.049248 -0.048557 -0.074243
9.21179 8.78612 10.57116 -0.018176 -0.019319 0.057877
8.83369 10.02715 9.33747 0.024833 0.008901 0.148410
9.65947 10.49912 10.85637 0.107555 0.003581 -0.003499
3.21113 10.73869 11.10321 0.062628 0.084054 0.037921
3.69541 12.39046 11.63257 -0.040152 -0.019122 0.040046
3.97753 11.87408 9.94327 0.010734 -0.032765 0.166918
5.56200 8.92074 9.78422 -0.080495 -0.145042 0.002389
7.66335 10.07880 11.09739 -0.066049 0.062307 0.040093
5.25996 11.06951 11.42313 0.105482 -0.066005 -0.118679
-----------------------------------------------------------------------------------
total drift: 0.016761 -0.037506 -0.005454
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4727821475 eV
energy without entropy= -116.4844877795 energy(sigma->0) = -116.47668402
d Force = 0.3975721E-02[ 0.273E-02, 0.522E-02] d Energy = 0.3997352E-02-0.216E-04
d Force = 0.5842617E+00[ 0.593E+00, 0.575E+00] d Ewald = 0.5842507E+00 0.110E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003997 1 .order -0.003976 -0.005219 -0.002733
(g-gl).g = 0.248E-01 g.g = 0.248E-01 gl.gl = 0.223E-01
g(Force) = 0.248E-01 g(Stress)= 0.000E+00 ortho =-0.192E-03
gamma = 1.11505
trial = 0.21245
opt step = 0.44596 (harmonic = 0.44596) maximal distance =0.01171929
next E = -116.474262 (d E = -0.00548)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6816942E-03 (-0.6716235E-01)
number of electron 53.9999958 magnetization -0.0000000
augmentation part 2.4769589 magnetization -0.0000000
free energy = -0.116473455338E+03 energy without entropy= -0.116485163249E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.9500459E-03 (-0.1311539E-02)
number of electron 53.9999958 magnetization -0.0000000
augmentation part 2.4776003 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0779
1.0779
free energy = -0.116474405384E+03 energy without entropy= -0.116486113812E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.8362239E-04 (-0.4412342E-04)
number of electron 53.9999958 magnetization -0.0000000
augmentation part 2.4772419 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5696
0.9909 2.1482
free energy = -0.116474321762E+03 energy without entropy= -0.116486031351E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3948161E-04 (-0.2180116E-04)
number of electron 53.9999958 magnetization -0.0000000
augmentation part 2.4772870 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4893
2.2697 1.0991 1.0991
free energy = -0.116474361243E+03 energy without entropy= -0.116486073057E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7545098E-05 (-0.4104067E-05)
number of electron 53.9999958 magnetization -0.0000000
augmentation part 2.4772870 magnetization 0.0000000
free energy = -0.116474368789E+03 energy without entropy= -0.116486080598E+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 -93.8042 2 -58.4638 3 -58.8749 4 -59.5388 5 -59.5619
6 -59.5261 7 -41.9844 8 -42.1254 9 -42.0617 10 -41.7819
11 -41.8504 12 -41.8410 13 -41.8107 14 -41.8359 15 -41.8183
16 -41.7687 17 -41.8117 18 -41.7872 19 -80.3143 20 -80.2873
21 -80.2266
E-fermi : -6.0333 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 -25.4609 1.00000
2 -24.8125 1.00000
3 -24.7439 1.00000
4 -18.8017 1.00000
5 -17.0675 1.00000
6 -16.6813 1.00000
7 -16.4359 1.00000
8 -14.2247 1.00000
9 -12.9099 1.00000
10 -11.7868 1.00000
11 -11.5935 1.00000
12 -11.4298 1.00000
13 -10.8560 1.00000
14 -10.8057 1.00000
15 -10.6814 1.00000
16 -10.4829 1.00000
17 -10.3681 1.00000
18 -10.2807 1.00000
19 -9.6905 1.00000
20 -8.3260 1.00000
21 -7.7204 1.00000
22 -7.5139 1.00000
23 -6.9235 1.00000
24 -6.8587 1.00000
25 -6.7912 1.00000
26 -6.6223 1.00013
27 -6.2016 0.99987
28 -1.6812 -0.00000
29 -0.5112 0.00000
30 -0.1952 0.00000
31 -0.1276 0.00000
32 0.0419 0.00000
33 0.0742 0.00000
34 0.1068 0.00000
35 0.2325 0.00000
36 0.2763 0.00000
37 0.2903 0.00000
38 0.3453 0.00000
39 0.4388 0.00000
40 0.4556 0.00000
41 0.4623 0.00000
42 0.4684 0.00000
43 0.4920 0.00000
44 0.5100 0.00000
45 0.5367 0.00000
46 0.5834 0.00000
47 0.6326 0.00000
48 0.6569 0.00000
49 0.6950 0.00000
50 0.7070 0.00000
51 0.7223 0.00000
52 0.7857 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4609 1.00000
2 -24.8125 1.00000
3 -24.7439 1.00000
4 -18.8017 1.00000
5 -17.0675 1.00000
6 -16.6813 1.00000
7 -16.4359 1.00000
8 -14.2247 1.00000
9 -12.9099 1.00000
10 -11.7868 1.00000
11 -11.5935 1.00000
12 -11.4298 1.00000
13 -10.8560 1.00000
14 -10.8057 1.00000
15 -10.6814 1.00000
16 -10.4829 1.00000
17 -10.3681 1.00000
18 -10.2807 1.00000
19 -9.6905 1.00000
20 -8.3260 1.00000
21 -7.7204 1.00000
22 -7.5139 1.00000
23 -6.9235 1.00000
24 -6.8587 1.00000
25 -6.7912 1.00000
26 -6.6223 1.00013
27 -6.2016 0.99987
28 -1.6812 -0.00000
29 -0.5112 0.00000
30 -0.1952 0.00000
31 -0.1276 0.00000
32 0.0419 0.00000
33 0.0742 0.00000
34 0.1068 0.00000
35 0.2325 0.00000
36 0.2763 0.00000
37 0.2904 0.00000
38 0.3453 0.00000
39 0.4388 0.00000
40 0.4556 0.00000
41 0.4624 0.00000
42 0.4685 0.00000
43 0.4921 0.00000
44 0.5100 0.00000
45 0.5367 0.00000
46 0.5834 0.00000
47 0.6326 0.00000
48 0.6569 0.00000
49 0.6950 0.00000
50 0.7070 0.00000
51 0.7223 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
19.642 27.412 -0.005 0.009 0.000 -0.010 0.017 0.000
27.412 38.260 -0.008 0.012 0.000 -0.014 0.023 0.000
-0.005 -0.008 4.354 0.002 -0.000 8.124 0.003 -0.000
0.009 0.012 0.002 4.355 0.001 0.003 8.125 0.002
0.000 0.000 -0.000 0.001 4.356 -0.000 0.002 8.126
-0.010 -0.014 8.124 0.003 -0.000 15.165 0.006 -0.000
0.017 0.023 0.003 8.125 0.002 0.006 15.168 0.003
0.000 0.000 -0.000 0.002 8.126 -0.000 0.003 15.169
pseudopotential strength for first ion, spin component: 2
19.642 27.412 -0.005 0.009 0.000 -0.010 0.017 0.000
27.412 38.260 -0.008 0.012 0.000 -0.014 0.023 0.000
-0.005 -0.008 4.354 0.002 -0.000 8.124 0.003 -0.000
0.009 0.012 0.002 4.355 0.001 0.003 8.125 0.002
0.000 0.000 -0.000 0.001 4.356 -0.000 0.002 8.126
-0.010 -0.014 8.124 0.003 -0.000 15.165 0.006 -0.000
0.017 0.023 0.003 8.125 0.002 0.006 15.168 0.003
0.000 0.000 -0.000 0.002 8.126 -0.000 0.003 15.169
total augmentation occupancy for first ion, spin component: 1
11.543 -5.948 -0.810 1.042 -0.121 0.344 -0.442 0.055
-5.948 3.256 0.585 -0.785 0.086 -0.231 0.304 -0.037
-0.810 0.585 5.298 0.528 -0.000 -1.657 -0.273 0.005
1.042 -0.785 0.528 5.156 0.268 -0.272 -1.604 -0.129
-0.121 0.086 -0.000 0.268 5.685 0.005 -0.129 -1.838
0.344 -0.231 -1.657 -0.272 0.005 0.543 0.120 -0.004
-0.442 0.304 -0.273 -1.604 -0.129 0.120 0.520 0.054
0.055 -0.037 0.005 -0.129 -1.838 -0.004 0.054 0.622
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1224.30883 2176.51748 1255.77063 20.37342 -255.33125 -231.06271
Hartree 1785.31848 2778.38495 2010.33760 -4.27443 -215.85255 -196.90990
E(xc) -215.70301 -215.50195 -215.53727 0.25266 -0.07890 0.03059
Local -3568.10895 -5526.20021 -3837.13013 -14.69321 470.95223 427.05397
n-local -87.60226 -93.53941 -95.63210 -1.66105 -1.89124 -1.88100
augment 13.58040 15.44766 15.48975 0.39223 0.40673 0.44017
Kinetic 844.08012 860.50141 862.87015 -0.17948 1.87425 2.43568
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1822431 -3.4459197 -2.8872140 0.2101467 0.0792669 0.1068006
in kB -0.4248765 -0.4600812 -0.3854857 0.0280577 0.0105833 0.0142595
external PRESSURE = -0.4234811 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
-----------------------------------------------------------------------------------------------
-.146E+02 -.271E+02 0.426E+02 0.144E+02 0.283E+02 -.452E+02 0.116E+00 -.916E+00 0.254E+01 0.198E-02 -.573E-02 0.207E-02
0.142E+02 -.986E+01 0.149E+03 -.149E+02 0.740E+01 -.147E+03 0.760E+00 0.272E+01 -.191E+01 0.712E-03 -.550E-02 -.374E-02
-.686E+02 -.191E+03 0.744E+02 0.687E+02 0.192E+03 -.745E+02 -.147E+00 -.554E+00 0.137E+00 0.390E-02 0.345E-02 -.488E-02
0.906E+02 0.210E+03 -.792E+02 -.927E+02 -.215E+03 0.832E+02 0.208E+01 0.472E+01 -.399E+01 0.219E-02 -.286E-02 -.763E-03
-.235E+03 0.485E+02 0.360E+02 0.241E+03 -.496E+02 -.389E+02 -.610E+01 0.113E+01 0.281E+01 0.259E-02 -.452E-02 0.369E-02
0.221E+03 -.105E+03 -.147E+02 -.227E+03 0.107E+03 0.131E+02 0.592E+01 -.228E+01 0.149E+01 0.740E-03 -.374E-02 0.485E-02
0.183E+02 0.123E+02 0.834E+02 -.200E+02 -.143E+02 -.886E+02 0.168E+01 0.190E+01 0.506E+01 0.505E-03 -.815E-03 -.528E-05
-.142E+02 -.559E+02 0.581E+02 0.149E+02 0.594E+02 -.629E+02 -.637E+00 -.336E+01 0.463E+01 0.667E-03 -.522E-05 0.177E-03
-.311E+02 -.592E+02 -.366E+02 0.329E+02 0.615E+02 0.416E+02 -.178E+01 -.226E+01 -.493E+01 0.964E-03 0.359E-03 -.157E-03
-.314E+02 0.779E+02 -.165E+02 0.352E+02 -.818E+02 0.171E+02 -.382E+01 0.399E+01 -.709E+00 0.875E-03 -.744E-03 0.124E-04
0.308E+02 0.166E+02 -.735E+02 -.320E+02 -.144E+02 0.786E+02 0.115E+01 -.214E+01 -.506E+01 0.468E-03 0.111E-04 0.952E-03
0.674E+02 0.552E+02 0.159E+02 -.722E+02 -.576E+02 -.180E+02 0.474E+01 0.237E+01 0.199E+01 -.909E-04 -.813E-03 -.339E-03
-.524E+02 0.687E+02 -.642E+01 0.539E+02 -.741E+02 0.722E+01 -.160E+01 0.533E+01 -.748E+00 0.230E-03 -.516E-03 0.407E-03
-.412E+02 -.124E+00 0.687E+02 0.410E+02 0.110E+01 -.740E+02 0.245E+00 -.972E+00 0.544E+01 0.345E-03 -.856E-03 -.112E-03
-.779E+02 -.333E+02 -.246E+02 0.820E+02 0.368E+02 0.268E+02 -.392E+01 -.344E+01 -.224E+01 0.549E-03 -.601E-03 0.607E-03
0.799E+02 0.291E+02 -.122E+02 -.837E+02 -.330E+02 0.127E+02 0.381E+01 0.398E+01 -.516E+00 0.613E-03 -.247E-03 0.474E-03
0.443E+02 -.643E+02 -.425E+02 -.458E+02 0.687E+02 0.458E+02 0.143E+01 -.441E+01 -.327E+01 0.229E-03 -.104E-02 0.322E-03
0.419E+02 -.398E+02 0.569E+02 -.419E+02 0.415E+02 -.620E+02 0.516E-01 -.173E+01 0.522E+01 0.113E-03 -.839E-03 0.626E-03
0.693E+02 0.158E+03 0.218E+03 -.711E+02 -.159E+03 -.253E+03 0.170E+01 0.123E+01 0.352E+02 0.317E-02 0.519E-03 0.912E-03
-.142E+03 0.139E+02 -.218E+03 0.138E+03 -.118E+02 0.252E+03 0.421E+01 -.206E+01 -.344E+02 -.144E-02 -.482E-02 0.196E-02
0.361E+02 -.104E+03 -.253E+03 -.210E+02 0.107E+03 0.286E+03 -.150E+02 -.331E+01 -.332E+02 0.349E-03 0.224E-03 0.142E-02
-----------------------------------------------------------------------------------------------
0.511E+01 0.409E-01 0.264E+02 -.213E-13 0.284E-13 -.568E-13 -.512E+01 -.443E-01 -.264E+02 0.197E-01 -.291E-01 0.849E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24028 10.33074 10.30769 -0.018639 0.254411 -0.018896
6.45376 11.39969 8.79723 0.137553 0.257609 0.109451
6.97681 12.63875 8.87404 -0.088518 -0.346853 0.045538
5.11474 7.93068 10.71488 0.005312 -0.082192 0.047534
8.90139 9.83133 10.42856 -0.120141 0.012660 -0.091898
3.97098 11.53637 11.00392 -0.009830 -0.024621 -0.084376
6.13184 11.03569 7.81940 -0.021614 -0.050205 -0.131390
7.09736 13.27621 7.99942 -0.007908 0.097834 -0.168716
7.31794 13.07023 9.81990 -0.016395 -0.026895 0.042803
5.87589 7.14296 10.85026 0.004041 0.065191 -0.082029
4.89296 8.36328 11.70390 -0.014274 0.037049 0.031012
4.19548 7.47138 10.32628 -0.016453 -0.025830 -0.067819
9.20992 8.78497 10.57688 -0.023226 -0.019261 0.051955
8.83720 10.02538 9.34017 0.027585 0.008243 0.145343
9.66183 10.49570 10.86045 0.092677 0.011206 -0.000139
3.21419 10.73785 11.10861 0.041337 0.062725 0.041839
3.69329 12.38947 11.63871 -0.033164 -0.019892 0.038413
3.97209 11.87566 9.94807 0.012223 -0.025009 0.157138
5.56106 8.92402 9.78552 -0.090652 -0.167038 -0.037249
7.66187 10.08079 11.09588 -0.016657 0.063337 0.062264
5.26093 11.07421 11.42123 0.156742 -0.082468 -0.090778
-----------------------------------------------------------------------------------
total drift: 0.008400 -0.032536 -0.014379
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4743687886 eV
energy without entropy= -116.4860805981 energy(sigma->0) = -116.47827273
d Force = 0.1565546E-02[ 0.128E-03, 0.300E-02] d Energy = 0.1586641E-02-0.211E-04
d Force = 0.6628587E+00[ 0.674E+00, 0.652E+00] d Ewald = 0.6628444E+00 0.143E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3899304E-02 (-0.4965264E-01)
number of electron 53.9999963 magnetization -0.0000000
augmentation part 2.4779662 magnetization -0.0000000
free energy = -0.116478260547E+03 energy without entropy= -0.116489965789E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.7786668E-03 (-0.1028730E-02)
number of electron 53.9999963 magnetization -0.0000000
augmentation part 2.4784757 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0980
1.0980
free energy = -0.116479039214E+03 energy without entropy= -0.116490741521E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2521452E-04 (-0.2476032E-04)
number of electron 53.9999963 magnetization -0.0000000
augmentation part 2.4782579 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6559
0.9698 2.3421
free energy = -0.116479014000E+03 energy without entropy= -0.116490718672E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4697496E-04 (-0.1910367E-04)
number of electron 53.9999963 magnetization -0.0000000
augmentation part 2.4782589 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3763
2.3179 0.9055 0.9055
free energy = -0.116479060975E+03 energy without entropy= -0.116490766998E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1077994E-05 (-0.2467316E-05)
number of electron 53.9999963 magnetization -0.0000000
augmentation part 2.4782589 magnetization -0.0000000
free energy = -0.116479062053E+03 energy without entropy= -0.116490766281E+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 -93.8027 2 -58.4659 3 -58.8765 4 -59.5352 5 -59.5645
6 -59.5262 7 -41.9673 8 -42.1175 9 -42.0642 10 -41.7712
11 -41.8308 12 -41.8210 13 -41.8032 14 -41.8602 15 -41.8021
16 -41.7823 17 -41.8043 18 -41.8092 19 -80.3033 20 -80.2904
21 -80.2351
E-fermi : -6.0306 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 -25.4649 1.00000
2 -24.8141 1.00000
3 -24.7520 1.00000
4 -18.8076 1.00000
5 -17.0729 1.00000
6 -16.6687 1.00000
7 -16.4452 1.00000
8 -14.2224 1.00000
9 -12.9139 1.00000
10 -11.7883 1.00000
11 -11.6007 1.00000
12 -11.4297 1.00000
13 -10.8589 1.00000
14 -10.8050 1.00000
15 -10.6766 1.00000
16 -10.4791 1.00000
17 -10.3729 1.00000
18 -10.2849 1.00000
19 -9.6943 1.00000
20 -8.3260 1.00000
21 -7.7107 1.00000
22 -7.5140 1.00000
23 -6.9310 1.00000
24 -6.8575 1.00000
25 -6.7863 1.00000
26 -6.6223 1.00012
27 -6.1989 0.99988
28 -1.6769 -0.00000
29 -0.5101 0.00000
30 -0.1938 0.00000
31 -0.1271 0.00000
32 0.0421 0.00000
33 0.0778 0.00000
34 0.1052 0.00000
35 0.2341 0.00000
36 0.2836 0.00000
37 0.2928 0.00000
38 0.3515 0.00000
39 0.4444 0.00000
40 0.4594 0.00000
41 0.4638 0.00000
42 0.4743 0.00000
43 0.4944 0.00000
44 0.5132 0.00000
45 0.5432 0.00000
46 0.5881 0.00000
47 0.6403 0.00000
48 0.6600 0.00000
49 0.6980 0.00000
50 0.7102 0.00000
51 0.7280 0.00000
52 0.7897 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4649 1.00000
2 -24.8141 1.00000
3 -24.7520 1.00000
4 -18.8076 1.00000
5 -17.0729 1.00000
6 -16.6687 1.00000
7 -16.4452 1.00000
8 -14.2224 1.00000
9 -12.9139 1.00000
10 -11.7883 1.00000
11 -11.6007 1.00000
12 -11.4297 1.00000
13 -10.8589 1.00000
14 -10.8050 1.00000
15 -10.6766 1.00000
16 -10.4791 1.00000
17 -10.3729 1.00000
18 -10.2849 1.00000
19 -9.6943 1.00000
20 -8.3260 1.00000
21 -7.7107 1.00000
22 -7.5140 1.00000
23 -6.9310 1.00000
24 -6.8575 1.00000
25 -6.7863 1.00000
26 -6.6223 1.00012
27 -6.1989 0.99988
28 -1.6769 -0.00000
29 -0.5101 0.00000
30 -0.1938 0.00000
31 -0.1271 0.00000
32 0.0421 0.00000
33 0.0778 0.00000
34 0.1052 0.00000
35 0.2342 0.00000
36 0.2836 0.00000
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38 0.3515 0.00000
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44 0.5132 0.00000
45 0.5432 0.00000
46 0.5881 0.00000
47 0.6403 0.00000
48 0.6600 0.00000
49 0.6980 0.00000
50 0.7102 0.00000
51 0.7280 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
19.642 27.412 -0.005 0.009 0.000 -0.010 0.017 0.000
27.412 38.260 -0.007 0.012 0.000 -0.014 0.023 0.000
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0.000 0.000 -0.000 0.001 4.356 -0.000 0.002 8.126
-0.010 -0.014 8.124 0.003 -0.000 15.165 0.006 -0.001
0.017 0.023 0.003 8.125 0.002 0.006 15.168 0.003
0.000 0.000 -0.000 0.002 8.126 -0.001 0.003 15.169
pseudopotential strength for first ion, spin component: 2
19.642 27.412 -0.005 0.009 0.000 -0.010 0.017 0.000
27.412 38.260 -0.007 0.012 0.000 -0.014 0.023 0.000
-0.005 -0.007 4.354 0.002 -0.000 8.124 0.003 -0.000
0.009 0.012 0.002 4.355 0.001 0.003 8.125 0.002
0.000 0.000 -0.000 0.001 4.356 -0.000 0.002 8.126
-0.010 -0.014 8.124 0.003 -0.000 15.165 0.006 -0.001
0.017 0.023 0.003 8.125 0.002 0.006 15.168 0.003
0.000 0.000 -0.000 0.002 8.126 -0.001 0.003 15.169
total augmentation occupancy for first ion, spin component: 1
11.562 -5.959 -0.778 1.076 -0.121 0.331 -0.455 0.055
-5.959 3.262 0.566 -0.806 0.086 -0.224 0.312 -0.037
-0.778 0.566 5.288 0.524 -0.023 -1.654 -0.272 0.013
1.076 -0.806 0.524 5.176 0.254 -0.271 -1.611 -0.124
-0.121 0.086 -0.023 0.254 5.698 0.013 -0.124 -1.843
0.331 -0.224 -1.654 -0.271 0.013 0.542 0.120 -0.007
-0.455 0.312 -0.272 -1.611 -0.124 0.120 0.523 0.052
0.055 -0.037 0.013 -0.124 -1.843 -0.007 0.052 0.623
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
------------------------ 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 1224.35031 2176.52673 1255.68023 19.62268 -255.13865 -231.71992
Hartree 1785.01563 2778.45888 2010.44517 -4.52781 -215.33759 -196.84332
E(xc) -215.71206 -215.50741 -215.55114 0.25571 -0.07853 0.03017
Local -3567.78233 -5526.24173 -3837.24868 -13.72340 470.15340 427.52677
n-local -87.58754 -93.58213 -95.62957 -1.72032 -1.88488 -1.90770
augment 13.58099 15.44895 15.50242 0.39576 0.40646 0.44387
Kinetic 843.99855 860.47123 863.10199 -0.13436 1.87606 2.50847
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1923060 -3.4813301 -2.7554283 0.1682507 -0.0037182 0.0383338
in kB -0.4262200 -0.4648090 -0.3678904 0.0224640 -0.0004964 0.0051181
external PRESSURE = -0.4196398 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
-----------------------------------------------------------------------------------------------
-.146E+02 -.268E+02 0.433E+02 0.144E+02 0.281E+02 -.458E+02 0.113E+00 -.108E+01 0.241E+01 0.294E-03 0.393E-02 0.519E-02
0.145E+02 -.963E+01 0.150E+03 -.152E+02 0.712E+01 -.148E+03 0.760E+00 0.268E+01 -.195E+01 0.134E-02 0.164E-02 -.115E-02
-.687E+02 -.191E+03 0.751E+02 0.687E+02 0.192E+03 -.752E+02 -.138E+00 -.517E+00 0.147E+00 -.283E-03 -.264E-02 -.386E-02
0.906E+02 0.210E+03 -.792E+02 -.927E+02 -.215E+03 0.833E+02 0.205E+01 0.473E+01 -.396E+01 0.175E-02 -.158E-02 -.116E-02
-.235E+03 0.487E+02 0.356E+02 0.241E+03 -.499E+02 -.384E+02 -.606E+01 0.114E+01 0.286E+01 0.777E-03 -.241E-02 0.197E-02
0.221E+03 -.105E+03 -.154E+02 -.227E+03 0.107E+03 0.139E+02 0.595E+01 -.225E+01 0.151E+01 0.274E-02 -.195E-02 0.598E-02
0.182E+02 0.125E+02 0.832E+02 -.198E+02 -.145E+02 -.883E+02 0.166E+01 0.192E+01 0.502E+01 0.590E-03 0.469E-03 0.325E-03
-.143E+02 -.559E+02 0.580E+02 0.150E+02 0.593E+02 -.628E+02 -.650E+00 -.336E+01 0.460E+01 0.233E-03 -.272E-03 -.195E-03
-.311E+02 -.593E+02 -.366E+02 0.328E+02 0.615E+02 0.416E+02 -.177E+01 -.227E+01 -.494E+01 0.219E-03 -.470E-04 0.189E-03
-.315E+02 0.779E+02 -.164E+02 0.353E+02 -.818E+02 0.170E+02 -.382E+01 0.398E+01 -.701E+00 0.117E-02 -.761E-03 -.111E-03
0.308E+02 0.167E+02 -.734E+02 -.320E+02 -.146E+02 0.785E+02 0.115E+01 -.212E+01 -.505E+01 0.119E-03 0.144E-02 0.164E-02
0.673E+02 0.552E+02 0.160E+02 -.720E+02 -.576E+02 -.180E+02 0.471E+01 0.237E+01 0.198E+01 -.711E-03 -.539E-03 -.738E-03
-.522E+02 0.687E+02 -.668E+01 0.538E+02 -.740E+02 0.749E+01 -.159E+01 0.532E+01 -.769E+00 0.438E-03 -.330E-03 0.252E-03
-.414E+02 -.100E+00 0.688E+02 0.412E+02 0.109E+01 -.742E+02 0.224E+00 -.976E+00 0.548E+01 0.884E-04 -.161E-03 -.510E-03
-.779E+02 -.330E+02 -.247E+02 0.819E+02 0.364E+02 0.269E+02 -.391E+01 -.340E+01 -.223E+01 0.602E-03 0.784E-05 0.569E-03
0.799E+02 0.293E+02 -.124E+02 -.837E+02 -.333E+02 0.130E+02 0.382E+01 0.401E+01 -.531E+00 0.108E-02 0.148E-02 0.660E-03
0.444E+02 -.641E+02 -.427E+02 -.458E+02 0.684E+02 0.460E+02 0.143E+01 -.438E+01 -.327E+01 0.432E-03 -.145E-02 -.668E-04
0.421E+02 -.399E+02 0.569E+02 -.422E+02 0.417E+02 -.621E+02 0.764E-01 -.174E+01 0.525E+01 0.321E-03 -.477E-03 0.151E-02
0.694E+02 0.157E+03 0.217E+03 -.712E+02 -.158E+03 -.253E+03 0.169E+01 0.103E+01 0.351E+02 -.347E-02 0.263E-02 0.191E-02
-.142E+03 0.136E+02 -.218E+03 0.138E+03 -.115E+02 0.252E+03 0.426E+01 -.207E+01 -.343E+02 -.719E-02 0.598E-02 0.341E-02
0.359E+02 -.104E+03 -.252E+03 -.207E+02 0.108E+03 0.285E+03 -.151E+02 -.340E+01 -.331E+02 0.518E-02 0.775E-02 -.408E-02
-----------------------------------------------------------------------------------------------
0.514E+01 0.349E+00 0.264E+02 0.355E-13 -.426E-13 -.171E-12 -.513E+01 -.394E+00 -.265E+02 0.572E-02 0.127E-01 0.117E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24005 10.33505 10.30680 -0.026114 0.144904 -0.071866
6.45317 11.40069 8.79484 0.098124 0.171727 0.021218
6.97623 12.63843 8.86910 -0.059819 -0.256576 0.021470
5.11530 7.93036 10.71197 -0.040365 -0.100659 0.094123
8.90066 9.83077 10.43034 -0.055710 0.004260 0.015253
3.97087 11.53687 11.00708 -0.008103 0.013090 -0.009319
6.13212 11.03130 7.81632 -0.003315 -0.020728 -0.071786
7.09961 13.27852 7.99521 -0.018585 0.059136 -0.146260
7.31584 13.07009 9.81478 -0.009663 -0.016413 0.061620
5.87802 7.14338 10.84606 -0.004506 0.070205 -0.078072
4.89185 8.36125 11.70296 -0.007819 0.012342 -0.003218
4.19589 7.46913 10.32174 0.019452 -0.008066 -0.048529
9.20796 8.78371 10.58266 -0.038859 0.000339 0.036754
8.84072 10.02382 9.34408 0.016638 0.017072 0.074610
9.66491 10.49265 10.86422 0.040175 -0.010258 -0.019737
3.21742 10.73769 11.11400 0.011537 0.021871 0.042363
3.69101 12.38836 11.64475 -0.013670 -0.038099 0.021866
3.96718 11.87687 9.95405 0.013240 -0.001796 0.087763
5.55931 8.92541 9.78636 -0.048669 -0.079817 -0.061527
7.66035 10.08325 11.09508 0.020886 0.066694 0.063349
5.26335 11.07775 11.41858 0.115147 -0.049230 -0.030074
-----------------------------------------------------------------------------------
total drift: 0.011646 -0.032033 -0.004716
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4790620526 eV
energy without entropy= -116.4907662811 energy(sigma->0) = -116.48296346
d Force = 0.4664254E-02[ 0.366E-02, 0.566E-02] d Energy = 0.4693264E-02-0.290E-04
d Force = 0.3969978E-01[ 0.509E-01, 0.285E-01] d Ewald = 0.3969758E-01 0.220E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004693 1 .order -0.004664 -0.005665 -0.003664
(g-gl).g = 0.264E-01 g.g = 0.274E-01 gl.gl = 0.248E-01
g(Force) = 0.274E-01 g(Stress)= 0.000E+00 ortho = 0.546E-03
gamma = 1.06645
trial = 0.20226
opt step = 0.57270 (harmonic = 0.57270) maximal distance =0.01711152
next E = -116.482388 (d E = -0.00802)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.9247482E-03 (-0.1667281E+00)
number of electron 53.9999975 magnetization -0.0000000
augmentation part 2.4794009 magnetization -0.0000000
free energy = -0.116479985723E+03 energy without entropy= -0.116491676494E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2644837E-02 (-0.3470403E-02)
number of electron 53.9999975 magnetization -0.0000000
augmentation part 2.4804782 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0863
1.0863
free energy = -0.116482630560E+03 energy without entropy= -0.116494316021E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1335779E-03 (-0.8560480E-04)
number of electron 53.9999975 magnetization -0.0000000
augmentation part 2.4799941 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6587
0.9662 2.3512
free energy = -0.116482496982E+03 energy without entropy= -0.116494186720E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1137859E-03 (-0.7000381E-04)
number of electron 53.9999975 magnetization -0.0000000
augmentation part 2.4799977 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3674
2.3120 0.8951 0.8951
free energy = -0.116482610767E+03 energy without entropy= -0.116494302712E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.4446907E-05 (-0.8889796E-05)
number of electron 53.9999975 magnetization -0.0000000
augmentation part 2.4799977 magnetization -0.0000000
free energy = -0.116482606321E+03 energy without entropy= -0.116494294812E+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 -93.8007 2 -58.4710 3 -58.8797 4 -59.5278 5 -59.5692
6 -59.5287 7 -41.9364 8 -42.1036 9 -42.0706 10 -41.7495
11 -41.7926 12 -41.7822 13 -41.7881 14 -41.9049 15 -41.7712
16 -41.8101 17 -41.7935 18 -41.8532 19 -80.2827 20 -80.2961
21 -80.2535
E-fermi : -6.0250 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 -25.4730 1.00000
2 -24.8188 1.00000
3 -24.7648 1.00000
4 -18.8201 1.00000
5 -17.0845 1.00000
6 -16.6435 1.00000
7 -16.4632 1.00000
8 -14.2184 1.00000
9 -12.9219 1.00000
10 -11.7903 1.00000
11 -11.6150 1.00000
12 -11.4303 1.00000
13 -10.8652 1.00000
14 -10.8038 1.00000
15 -10.6684 1.00000
16 -10.4703 1.00000
17 -10.3830 1.00000
18 -10.2912 1.00000
19 -9.7020 1.00000
20 -8.3269 1.00000
21 -7.6935 1.00000
22 -7.5153 1.00000
23 -6.9457 1.00000
24 -6.8560 1.00000
25 -6.7775 1.00000
26 -6.6229 1.00010
27 -6.1932 0.99990
28 -1.6699 -0.00000
29 -0.5094 0.00000
30 -0.1952 0.00000
31 -0.1263 0.00000
32 0.0394 0.00000
33 0.0796 0.00000
34 0.0995 0.00000
35 0.2318 0.00000
36 0.2868 0.00000
37 0.2920 0.00000
38 0.3540 0.00000
39 0.4474 0.00000
40 0.4563 0.00000
41 0.4628 0.00000
42 0.4748 0.00000
43 0.4955 0.00000
44 0.5145 0.00000
45 0.5456 0.00000
46 0.5884 0.00000
47 0.6403 0.00000
48 0.6621 0.00000
49 0.6869 0.00000
50 0.7141 0.00000
51 0.7289 0.00000
52 0.7885 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4730 1.00000
2 -24.8188 1.00000
3 -24.7648 1.00000
4 -18.8201 1.00000
5 -17.0845 1.00000
6 -16.6435 1.00000
7 -16.4632 1.00000
8 -14.2184 1.00000
9 -12.9219 1.00000
10 -11.7903 1.00000
11 -11.6150 1.00000
12 -11.4303 1.00000
13 -10.8652 1.00000
14 -10.8038 1.00000
15 -10.6684 1.00000
16 -10.4703 1.00000
17 -10.3830 1.00000
18 -10.2912 1.00000
19 -9.7020 1.00000
20 -8.3269 1.00000
21 -7.6935 1.00000
22 -7.5153 1.00000
23 -6.9457 1.00000
24 -6.8560 1.00000
25 -6.7775 1.00000
26 -6.6229 1.00010
27 -6.1932 0.99990
28 -1.6699 -0.00000
29 -0.5094 0.00000
30 -0.1952 0.00000
31 -0.1264 0.00000
32 0.0394 0.00000
33 0.0796 0.00000
34 0.0995 0.00000
35 0.2318 0.00000
36 0.2868 0.00000
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47 0.6403 0.00000
48 0.6621 0.00000
49 0.6869 0.00000
50 0.7141 0.00000
51 0.7289 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
19.642 27.412 -0.005 0.009 0.000 -0.009 0.016 0.000
27.412 38.260 -0.007 0.012 0.000 -0.013 0.023 0.000
-0.005 -0.007 4.354 0.002 -0.000 8.124 0.003 -0.000
0.009 0.012 0.002 4.356 0.001 0.003 8.126 0.002
0.000 0.000 -0.000 0.001 4.356 -0.000 0.002 8.126
-0.009 -0.013 8.124 0.003 -0.000 15.165 0.006 -0.001
0.016 0.023 0.003 8.126 0.002 0.006 15.169 0.003
0.000 0.000 -0.000 0.002 8.126 -0.001 0.003 15.170
pseudopotential strength for first ion, spin component: 2
19.642 27.412 -0.005 0.009 0.000 -0.009 0.016 0.000
27.412 38.260 -0.007 0.012 0.000 -0.013 0.023 0.000
-0.005 -0.007 4.354 0.002 -0.000 8.124 0.003 -0.000
0.009 0.012 0.002 4.356 0.001 0.003 8.126 0.002
0.000 0.000 -0.000 0.001 4.356 -0.000 0.002 8.126
-0.009 -0.013 8.124 0.003 -0.000 15.165 0.006 -0.001
0.016 0.023 0.003 8.126 0.002 0.006 15.169 0.003
0.000 0.000 -0.000 0.002 8.126 -0.001 0.003 15.170
total augmentation occupancy for first ion, spin component: 1
11.592 -5.977 -0.713 1.143 -0.123 0.306 -0.482 0.056
-5.977 3.272 0.528 -0.847 0.087 -0.209 0.328 -0.038
-0.713 0.528 5.268 0.518 -0.064 -1.647 -0.270 0.029
1.143 -0.847 0.518 5.213 0.225 -0.269 -1.624 -0.114
-0.123 0.087 -0.064 0.225 5.720 0.029 -0.114 -1.851
0.306 -0.209 -1.647 -0.269 0.029 0.539 0.119 -0.013
-0.482 0.328 -0.270 -1.624 -0.114 0.119 0.527 0.048
0.056 -0.038 0.029 -0.114 -1.851 -0.013 0.048 0.627
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
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0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
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0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1224.35531 2176.54668 1255.52434 18.25550 -254.79156 -232.94166
Hartree 1784.43072 2778.58364 2010.65455 -4.99501 -214.39752 -196.73375
E(xc) -215.72742 -215.51604 -215.57525 0.26128 -0.07800 0.02934
Local -3567.08975 -5526.30084 -3837.48069 -11.94746 468.69622 428.42111
n-local -87.55089 -93.67104 -95.63497 -1.83466 -1.86937 -1.95176
augment 13.58190 15.45100 15.52589 0.40246 0.40592 0.45065
Kinetic 843.84878 860.42062 863.52882 -0.04789 1.88199 2.64551
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2072146 -3.5418359 -2.5131560 0.0942248 -0.1523032 -0.0805508
in kB -0.4282105 -0.4728874 -0.3355435 0.0125804 -0.0203347 -0.0107547
external PRESSURE = -0.4122138 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
-----------------------------------------------------------------------------------------------
-.146E+02 -.263E+02 0.446E+02 0.144E+02 0.277E+02 -.470E+02 0.104E+00 -.137E+01 0.216E+01 -.609E-03 0.995E-02 0.830E-02
0.150E+02 -.920E+01 0.150E+03 -.158E+02 0.660E+01 -.148E+03 0.758E+00 0.260E+01 -.202E+01 0.120E-02 0.494E-02 -.256E-02
-.687E+02 -.191E+03 0.763E+02 0.688E+02 0.192E+03 -.765E+02 -.122E+00 -.451E+00 0.162E+00 -.217E-02 -.446E-02 -.697E-02
0.906E+02 0.211E+03 -.792E+02 -.927E+02 -.216E+03 0.833E+02 0.200E+01 0.475E+01 -.392E+01 0.261E-02 -.206E-03 -.257E-02
-.235E+03 0.491E+02 0.348E+02 0.241E+03 -.503E+02 -.376E+02 -.599E+01 0.117E+01 0.295E+01 0.123E-02 -.279E-02 0.283E-02
0.221E+03 -.105E+03 -.168E+02 -.227E+03 0.107E+03 0.154E+02 0.599E+01 -.220E+01 0.155E+01 0.288E-02 -.116E-02 0.100E-01
0.180E+02 0.129E+02 0.830E+02 -.195E+02 -.148E+02 -.879E+02 0.163E+01 0.194E+01 0.495E+01 0.948E-03 0.151E-02 0.910E-03
-.145E+02 -.559E+02 0.578E+02 0.152E+02 0.592E+02 -.624E+02 -.675E+00 -.337E+01 0.455E+01 0.584E-04 -.563E-03 -.958E-04
-.310E+02 -.594E+02 -.365E+02 0.328E+02 0.617E+02 0.416E+02 -.177E+01 -.228E+01 -.495E+01 -.421E-04 0.256E-04 0.201E-03
-.317E+02 0.778E+02 -.162E+02 0.355E+02 -.816E+02 0.168E+02 -.382E+01 0.396E+01 -.685E+00 0.208E-02 -.105E-02 -.228E-03
0.309E+02 0.169E+02 -.733E+02 -.320E+02 -.148E+02 0.783E+02 0.116E+01 -.209E+01 -.501E+01 -.617E-04 0.319E-02 0.301E-02
0.670E+02 0.552E+02 0.162E+02 -.716E+02 -.576E+02 -.182E+02 0.467E+01 0.236E+01 0.198E+01 -.155E-02 -.472E-03 -.136E-02
-.520E+02 0.687E+02 -.717E+01 0.535E+02 -.739E+02 0.798E+01 -.157E+01 0.529E+01 -.807E+00 0.897E-03 -.435E-03 0.359E-03
-.417E+02 -.538E-01 0.688E+02 0.415E+02 0.107E+01 -.744E+02 0.186E+00 -.983E+00 0.555E+01 0.210E-04 0.211E-03 -.130E-02
-.779E+02 -.325E+02 -.248E+02 0.817E+02 0.358E+02 0.270E+02 -.390E+01 -.332E+01 -.222E+01 0.115E-02 0.441E-03 0.902E-03
0.798E+02 0.296E+02 -.129E+02 -.837E+02 -.337E+02 0.135E+02 0.383E+01 0.405E+01 -.560E+00 0.167E-02 0.340E-02 0.106E-02
0.445E+02 -.637E+02 -.430E+02 -.459E+02 0.680E+02 0.463E+02 0.145E+01 -.433E+01 -.327E+01 0.495E-03 -.230E-02 -.424E-03
0.426E+02 -.401E+02 0.569E+02 -.427E+02 0.419E+02 -.623E+02 0.123E+00 -.178E+01 0.531E+01 0.301E-03 -.361E-03 0.264E-02
0.697E+02 0.156E+03 0.217E+03 -.714E+02 -.156E+03 -.252E+03 0.166E+01 0.679E+00 0.350E+02 -.746E-02 0.857E-02 0.295E-02
-.142E+03 0.131E+02 -.217E+03 0.138E+03 -.109E+02 0.251E+03 0.436E+01 -.209E+01 -.343E+02 -.153E-01 0.137E-01 0.513E-02
0.354E+02 -.106E+03 -.251E+03 -.202E+02 0.109E+03 0.284E+03 -.152E+02 -.356E+01 -.329E+02 0.835E-02 0.182E-01 -.997E-02
-----------------------------------------------------------------------------------------------
0.517E+01 0.937E+00 0.265E+02 -.853E-13 -.142E-13 -.171E-12 -.516E+01 -.100E+01 -.265E+02 -.325E-02 0.503E-01 0.129E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23964 10.34295 10.30518 -0.042872 -0.046864 -0.171206
6.45208 11.40251 8.79046 0.023609 0.012255 -0.137901
6.97515 12.63783 8.86004 -0.006477 -0.095500 -0.024993
5.11633 7.92976 10.70665 -0.120434 -0.136327 0.178464
8.89931 9.82975 10.43360 0.060010 -0.016009 0.216785
3.97067 11.53779 11.01286 0.001042 0.078059 0.126718
6.13262 11.02327 7.81069 0.029913 0.033356 0.037355
7.10372 13.28274 7.98750 -0.037863 -0.012335 -0.105431
7.31201 13.06983 9.80540 0.002764 0.002072 0.097172
5.88191 7.14416 10.83836 -0.020293 0.079383 -0.070468
4.88982 8.35753 11.70125 0.004750 -0.033508 -0.065025
4.19663 7.46502 10.31342 0.084959 0.023572 -0.012966
9.20438 8.78142 10.59325 -0.067478 0.036365 0.009517
8.84715 10.02096 9.35125 -0.002270 0.032430 -0.055593
9.67057 10.48706 10.87113 -0.055739 -0.049084 -0.054379
3.22334 10.73739 11.12388 -0.041141 -0.053865 0.044984
3.68683 12.38632 11.65582 0.023220 -0.072264 -0.007000
3.95818 11.87909 9.96499 0.013992 0.040403 -0.038416
5.55611 8.92797 9.78788 0.023939 0.081732 -0.107146
7.65756 10.08775 11.09363 0.087883 0.076456 0.064210
5.26778 11.08424 11.41374 0.038486 0.019673 0.075320
-----------------------------------------------------------------------------------
total drift: 0.008380 -0.016552 -0.006798
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4826063205 eV
energy without entropy= -116.4942948118 energy(sigma->0) = -116.48650248
d Force = 0.3500336E-02[ 0.290E-03, 0.671E-02] d Energy = 0.3544268E-02-0.439E-04
d Force = 0.1309704E+00[ 0.169E+00, 0.933E-01] d Ewald = 0.1309581E+00 0.123E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2839765E-02 (-0.4998194E-01)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4801683 magnetization -0.0000000
free energy = -0.116485450533E+03 energy without entropy= -0.116497137780E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 2) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.7968126E-03 (-0.1022374E-02)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4797763 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0571
1.0571
free energy = -0.116486247345E+03 energy without entropy= -0.116497933102E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.4284431E-04 (-0.2684808E-04)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4799248 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5619
0.9710 2.1528
free energy = -0.116486204501E+03 energy without entropy= -0.116497893132E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 4) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.4841390E-04 (-0.1636969E-04)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4798203 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4837
2.3340 1.0585 1.0585
free energy = -0.116486252915E+03 energy without entropy= -0.116497941108E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6854598E-05 (-0.2720537E-05)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4798203 magnetization -0.0000000
free energy = -0.116486259769E+03 energy without entropy= -0.116497946115E+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 -93.7989 2 -58.4714 3 -58.8843 4 -59.5261 5 -59.5594
6 -59.5312 7 -41.9417 8 -42.0848 9 -42.0565 10 -41.7652
11 -41.8111 12 -41.7972 13 -41.7882 14 -41.8819 15 -41.7739
16 -41.8092 17 -41.8131 18 -41.8554 19 -80.2692 20 -80.2857
21 -80.2557
E-fermi : -6.0212 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 -25.4588 1.00000
2 -24.8090 1.00000
3 -24.7464 1.00000
4 -18.8329 1.00000
5 -17.0845 1.00000
6 -16.6507 1.00000
7 -16.4625 1.00000
8 -14.2125 1.00000
9 -12.9174 1.00000
10 -11.7784 1.00000
11 -11.6083 1.00000
12 -11.4272 1.00000
13 -10.8651 1.00000
14 -10.8009 1.00000
15 -10.6679 1.00000
16 -10.4678 1.00000
17 -10.3831 1.00000
18 -10.2935 1.00000
19 -9.7102 1.00000
20 -8.3167 1.00000
21 -7.6978 1.00000
22 -7.5115 1.00000
23 -6.9564 1.00000
24 -6.8503 1.00000
25 -6.7747 1.00000
26 -6.6200 1.00010
27 -6.1895 0.99990
28 -1.6621 -0.00000
29 -0.5123 0.00000
30 -0.1982 0.00000
31 -0.1325 0.00000
32 0.0382 0.00000
33 0.0801 0.00000
34 0.1018 0.00000
35 0.2380 0.00000
36 0.2867 0.00000
37 0.2938 0.00000
38 0.3479 0.00000
39 0.4453 0.00000
40 0.4541 0.00000
41 0.4628 0.00000
42 0.4733 0.00000
43 0.4950 0.00000
44 0.5158 0.00000
45 0.5513 0.00000
46 0.5889 0.00000
47 0.6506 0.00000
48 0.6655 0.00000
49 0.6916 0.00000
50 0.7125 0.00000
51 0.7327 0.00000
52 0.7898 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4588 1.00000
2 -24.8090 1.00000
3 -24.7464 1.00000
4 -18.8329 1.00000
5 -17.0845 1.00000
6 -16.6507 1.00000
7 -16.4625 1.00000
8 -14.2125 1.00000
9 -12.9174 1.00000
10 -11.7784 1.00000
11 -11.6083 1.00000
12 -11.4272 1.00000
13 -10.8651 1.00000
14 -10.8009 1.00000
15 -10.6679 1.00000
16 -10.4678 1.00000
17 -10.3831 1.00000
18 -10.2935 1.00000
19 -9.7102 1.00000
20 -8.3167 1.00000
21 -7.6978 1.00000
22 -7.5115 1.00000
23 -6.9564 1.00000
24 -6.8503 1.00000
25 -6.7747 1.00000
26 -6.6200 1.00010
27 -6.1895 0.99990
28 -1.6621 -0.00000
29 -0.5123 0.00000
30 -0.1982 0.00000
31 -0.1325 0.00000
32 0.0382 0.00000
33 0.0801 0.00000
34 0.1018 0.00000
35 0.2380 0.00000
36 0.2867 0.00000
37 0.2938 0.00000
38 0.3479 0.00000
39 0.4453 0.00000
40 0.4541 0.00000
41 0.4628 0.00000
42 0.4733 0.00000
43 0.4950 0.00000
44 0.5158 0.00000
45 0.5513 0.00000
46 0.5889 0.00000
47 0.6506 0.00000
48 0.6655 0.00000
49 0.6916 0.00000
50 0.7125 0.00000
51 0.7327 0.00000
52 0.7898 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.642 27.411 -0.005 0.009 0.000 -0.009 0.016 0.000
27.411 38.259 -0.007 0.012 0.000 -0.013 0.023 0.000
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.009 0.012 0.002 4.355 0.001 0.004 8.125 0.001
0.000 0.000 -0.000 0.001 4.356 -0.000 0.001 8.126
-0.009 -0.013 8.123 0.004 -0.000 15.164 0.006 -0.001
0.016 0.023 0.004 8.125 0.001 0.006 15.168 0.003
0.000 0.000 -0.000 0.001 8.126 -0.001 0.003 15.169
pseudopotential strength for first ion, spin component: 2
19.642 27.411 -0.005 0.009 0.000 -0.009 0.016 0.000
27.411 38.259 -0.007 0.012 0.000 -0.013 0.023 0.000
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.009 0.012 0.002 4.355 0.001 0.004 8.125 0.001
0.000 0.000 -0.000 0.001 4.356 -0.000 0.001 8.126
-0.009 -0.013 8.123 0.004 -0.000 15.164 0.006 -0.001
0.016 0.023 0.004 8.125 0.001 0.006 15.168 0.003
0.000 0.000 -0.000 0.001 8.126 -0.001 0.003 15.169
total augmentation occupancy for first ion, spin component: 1
11.579 -5.969 -0.700 1.148 -0.144 0.301 -0.485 0.064
-5.969 3.267 0.520 -0.851 0.099 -0.205 0.329 -0.042
-0.700 0.520 5.267 0.519 -0.061 -1.647 -0.271 0.028
1.148 -0.851 0.519 5.219 0.214 -0.270 -1.627 -0.109
-0.144 0.099 -0.061 0.214 5.695 0.027 -0.109 -1.842
0.301 -0.205 -1.647 -0.270 0.027 0.539 0.119 -0.012
-0.485 0.329 -0.271 -1.627 -0.109 0.119 0.528 0.047
0.064 -0.042 0.028 -0.109 -1.842 -0.012 0.047 0.623
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
------------------------ 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 1223.16983 2175.71542 1255.81949 17.88651 -253.10914 -232.89470
Hartree 1783.40981 2777.34633 2011.36936 -5.25867 -213.72023 -196.40601
E(xc) -215.72357 -215.51604 -215.57834 0.26029 -0.07403 0.02993
Local -3564.80403 -5524.05082 -3838.70897 -11.33263 466.58355 428.01134
n-local -87.61797 -93.66528 -95.61606 -1.81800 -1.89006 -1.97599
augment 13.57701 15.44381 15.52748 0.40445 0.40181 0.45205
Kinetic 843.81533 860.37538 863.64708 -0.02944 1.81037 2.67640
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2294318 -3.4070516 -2.5958188 0.1125109 0.0022765 -0.1069742
in kB -0.4311769 -0.4548917 -0.3465802 0.0150219 0.0003040 -0.0142826
external PRESSURE = -0.4108829 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
-----------------------------------------------------------------------------------------------
-.147E+02 -.262E+02 0.452E+02 0.145E+02 0.275E+02 -.475E+02 0.200E+00 -.139E+01 0.218E+01 -.339E-02 -.108E-02 0.791E-03
0.153E+02 -.879E+01 0.150E+03 -.160E+02 0.614E+01 -.148E+03 0.754E+00 0.254E+01 -.200E+01 -.955E-03 0.143E-02 -.496E-02
-.689E+02 -.192E+03 0.767E+02 0.691E+02 0.192E+03 -.769E+02 -.104E+00 -.378E+00 0.161E+00 -.254E-02 -.274E-02 -.540E-02
0.904E+02 0.211E+03 -.789E+02 -.924E+02 -.215E+03 0.829E+02 0.202E+01 0.478E+01 -.395E+01 -.163E-02 -.258E-02 -.626E-04
-.235E+03 0.494E+02 0.344E+02 0.241E+03 -.506E+02 -.372E+02 -.599E+01 0.120E+01 0.288E+01 0.109E-02 -.267E-02 0.437E-02
0.221E+03 -.105E+03 -.174E+02 -.227E+03 0.107E+03 0.160E+02 0.599E+01 -.222E+01 0.150E+01 -.355E-02 0.106E-02 0.620E-02
0.179E+02 0.131E+02 0.830E+02 -.195E+02 -.151E+02 -.879E+02 0.162E+01 0.197E+01 0.495E+01 0.116E-03 0.456E-03 0.304E-03
-.146E+02 -.558E+02 0.576E+02 0.152E+02 0.591E+02 -.622E+02 -.679E+00 -.335E+01 0.451E+01 -.217E-03 -.139E-03 -.473E-03
-.309E+02 -.594E+02 -.364E+02 0.326E+02 0.617E+02 0.414E+02 -.175E+01 -.227E+01 -.493E+01 -.149E-03 0.444E-03 0.919E-05
-.319E+02 0.777E+02 -.159E+02 0.357E+02 -.816E+02 0.165E+02 -.386E+01 0.396E+01 -.662E+00 -.483E-03 -.242E-03 -.352E-04
0.309E+02 0.168E+02 -.733E+02 -.321E+02 -.148E+02 0.783E+02 0.116E+01 -.211E+01 -.503E+01 -.448E-03 0.285E-04 0.346E-03
0.669E+02 0.553E+02 0.164E+02 -.715E+02 -.576E+02 -.184E+02 0.467E+01 0.237E+01 0.201E+01 -.103E-04 -.136E-03 0.138E-03
-.519E+02 0.688E+02 -.728E+01 0.534E+02 -.741E+02 0.811E+01 -.156E+01 0.530E+01 -.811E+00 0.601E-04 -.214E-03 0.477E-03
-.418E+02 -.158E-03 0.687E+02 0.416E+02 0.995E+00 -.742E+02 0.172E+00 -.977E+00 0.552E+01 -.602E-04 -.202E-03 -.464E-03
-.780E+02 -.324E+02 -.248E+02 0.819E+02 0.357E+02 0.270E+02 -.393E+01 -.332E+01 -.222E+01 0.130E-03 -.439E-03 0.470E-03
0.797E+02 0.297E+02 -.130E+02 -.835E+02 -.338E+02 0.136E+02 0.381E+01 0.406E+01 -.563E+00 -.346E-03 0.543E-03 0.873E-03
0.446E+02 -.636E+02 -.432E+02 -.460E+02 0.679E+02 0.465E+02 0.147E+01 -.435E+01 -.330E+01 -.554E-03 -.583E-03 0.311E-03
0.427E+02 -.401E+02 0.569E+02 -.429E+02 0.419E+02 -.622E+02 0.142E+00 -.178E+01 0.531E+01 -.589E-03 0.215E-03 0.497E-03
0.701E+02 0.156E+03 0.216E+03 -.719E+02 -.157E+03 -.251E+03 0.174E+01 0.780E+00 0.348E+02 -.458E-02 0.140E-02 -.298E-02
-.142E+03 0.125E+02 -.217E+03 0.137E+03 -.102E+02 0.251E+03 0.455E+01 -.221E+01 -.343E+02 0.102E-02 0.213E-02 0.391E-02
0.350E+02 -.106E+03 -.251E+03 -.196E+02 0.110E+03 0.284E+03 -.154E+02 -.359E+01 -.328E+02 -.111E-02 0.459E-02 0.957E-03
-----------------------------------------------------------------------------------------------
0.494E+01 0.965E+00 0.267E+02 0.142E-13 -.426E-13 0.568E-13 -.491E+01 -.979E+00 -.267E+02 -.182E-01 0.127E-02 0.527E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23889 10.34588 10.30217 0.005492 -0.089147 -0.126751
6.45191 11.40349 8.78666 -0.019683 -0.105454 -0.136442
6.97459 12.63629 8.85563 0.064071 0.097864 -0.039173
5.11518 7.92768 10.70662 -0.064955 -0.043006 0.074811
8.89950 9.82907 10.43795 0.040849 -0.007129 0.121597
3.97059 11.53924 11.01715 0.012105 0.011831 0.085904
6.13325 11.02010 7.80864 0.027455 0.038656 0.023279
7.10507 13.28447 7.98263 -0.048017 -0.067032 -0.047065
7.31031 13.06975 9.80247 -0.010310 -0.017511 0.058087
5.88340 7.14557 10.83396 -0.006750 0.053554 -0.053244
4.88897 8.35541 11.69961 -0.006439 -0.027925 -0.026760
4.19810 7.46348 10.30950 0.059981 0.011923 -0.011318
9.20187 8.78087 10.59815 -0.062249 0.010057 0.013643
8.85002 10.02011 9.35374 0.001943 0.018214 -0.011927
9.67237 10.48389 10.87351 -0.037746 -0.023204 -0.026809
3.22546 10.73653 11.12892 -0.034302 -0.049798 0.044572
3.68526 12.38444 11.66071 0.022922 -0.028823 0.027892
3.95432 11.88063 9.96940 0.011551 0.045432 -0.037523
5.55499 8.93022 9.78715 -0.000780 0.038955 -0.068887
7.65747 10.09080 11.09384 0.034929 0.092130 0.050763
5.27029 11.08742 11.41257 0.009932 0.040413 0.085350
-----------------------------------------------------------------------------------
total drift: 0.008003 -0.013407 -0.015840
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4862597693 eV
energy without entropy= -116.4979461146 energy(sigma->0) = -116.49015522
d Force = 0.3606146E-02[ 0.269E-02, 0.453E-02] d Energy = 0.3653449E-02-0.473E-04
d Force = 0.1721536E+01[ 0.173E+01, 0.171E+01] d Ewald = 0.1721535E+01 0.176E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003653 1 .order -0.003606 -0.004525 -0.002687
(g-gl).g = 0.166E-01 g.g = 0.159E-01 gl.gl = 0.274E-01
g(Force) = 0.159E-01 g(Stress)= 0.000E+00 ortho = 0.783E-03
gamma = 0.60378
trial = 0.27635
opt step = 0.58126 (harmonic = 0.68028) maximal distance =0.01061755
next E = -116.487806 (d E = -0.00520)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8716183E-03 (-0.6083483E-01)
number of electron 53.9999998 magnetization 0.0000000
augmentation part 2.4799599 magnetization 0.0000000
free energy = -0.116487124533E+03 energy without entropy= -0.116498811586E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.9288619E-03 (-0.1220660E-02)
number of electron 53.9999998 magnetization 0.0000000
augmentation part 2.4795539 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0614
1.0614
free energy = -0.116488053395E+03 energy without entropy= -0.116499738881E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.4775135E-04 (-0.3681544E-04)
number of electron 53.9999998 magnetization 0.0000000
augmentation part 2.4796729 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6033
0.9551 2.2516
free energy = -0.116488005644E+03 energy without entropy= -0.116499693329E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4356848E-04 (-0.2063468E-04)
number of electron 53.9999998 magnetization 0.0000000
augmentation part 2.4795953 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4717
2.3046 1.0553 1.0553
free energy = -0.116488049212E+03 energy without entropy= -0.116499736697E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2898568E-05 (-0.3445373E-05)
number of electron 53.9999998 magnetization 0.0000000
augmentation part 2.4795953 magnetization -0.0000000
free energy = -0.116488052111E+03 energy without entropy= -0.116499737820E+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 -93.7965 2 -58.4710 3 -58.8883 4 -59.5286 5 -59.5489
6 -59.5306 7 -41.9472 8 -42.0629 9 -42.0414 10 -41.7847
11 -41.8354 12 -41.8166 13 -41.7867 14 -41.8549 15 -41.7757
16 -41.8064 17 -41.8335 18 -41.8568 19 -80.2585 20 -80.2728
21 -80.2537
E-fermi : -6.0167 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 -25.4431 1.00000
2 -24.7984 1.00000
3 -24.7241 1.00000
4 -18.8463 1.00000
5 -17.0840 1.00000
6 -16.6610 1.00000
7 -16.4596 1.00000
8 -14.2055 1.00000
9 -12.9120 1.00000
10 -11.7667 1.00000
11 -11.5994 1.00000
12 -11.4230 1.00000
13 -10.8654 1.00000
14 -10.7981 1.00000
15 -10.6663 1.00000
16 -10.4659 1.00000
17 -10.3835 1.00000
18 -10.2942 1.00000
19 -9.7190 1.00000
20 -8.3049 1.00000
21 -7.7031 1.00000
22 -7.5068 1.00000
23 -6.9672 1.00000
24 -6.8436 1.00000
25 -6.7711 1.00000
26 -6.6157 1.00010
27 -6.1850 0.99990
28 -1.6527 -0.00000
29 -0.5147 0.00000
30 -0.1994 0.00000
31 -0.1370 0.00000
32 0.0388 0.00000
33 0.0797 0.00000
34 0.1029 0.00000
35 0.2407 0.00000
36 0.2825 0.00000
37 0.2920 0.00000
38 0.3423 0.00000
39 0.4407 0.00000
40 0.4563 0.00000
41 0.4619 0.00000
42 0.4718 0.00000
43 0.4924 0.00000
44 0.5160 0.00000
45 0.5496 0.00000
46 0.5862 0.00000
47 0.6498 0.00000
48 0.6602 0.00000
49 0.6976 0.00000
50 0.7112 0.00000
51 0.7311 0.00000
52 0.7885 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 -24.7984 1.00000
3 -24.7241 1.00000
4 -18.8463 1.00000
5 -17.0840 1.00000
6 -16.6610 1.00000
7 -16.4596 1.00000
8 -14.2055 1.00000
9 -12.9120 1.00000
10 -11.7667 1.00000
11 -11.5994 1.00000
12 -11.4230 1.00000
13 -10.8654 1.00000
14 -10.7981 1.00000
15 -10.6663 1.00000
16 -10.4659 1.00000
17 -10.3835 1.00000
18 -10.2942 1.00000
19 -9.7190 1.00000
20 -8.3049 1.00000
21 -7.7031 1.00000
22 -7.5068 1.00000
23 -6.9672 1.00000
24 -6.8436 1.00000
25 -6.7711 1.00000
26 -6.6157 1.00010
27 -6.1850 0.99990
28 -1.6527 -0.00000
29 -0.5147 0.00000
30 -0.1994 0.00000
31 -0.1370 0.00000
32 0.0388 0.00000
33 0.0797 0.00000
34 0.1029 0.00000
35 0.2407 0.00000
36 0.2825 0.00000
37 0.2920 0.00000
38 0.3423 0.00000
39 0.4407 0.00000
40 0.4563 0.00000
41 0.4619 0.00000
42 0.4718 0.00000
43 0.4924 0.00000
44 0.5160 0.00000
45 0.5496 0.00000
46 0.5862 0.00000
47 0.6498 0.00000
48 0.6602 0.00000
49 0.6976 0.00000
50 0.7112 0.00000
51 0.7310 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
19.641 27.410 -0.005 0.008 0.000 -0.009 0.016 0.000
27.410 38.258 -0.006 0.012 0.000 -0.012 0.022 0.000
-0.005 -0.006 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.012 0.002 4.355 0.001 0.004 8.125 0.001
0.000 0.000 -0.000 0.001 4.356 -0.000 0.001 8.126
-0.009 -0.012 8.123 0.004 -0.000 15.164 0.007 -0.001
0.016 0.022 0.004 8.125 0.001 0.007 15.168 0.003
0.000 0.000 -0.000 0.001 8.126 -0.001 0.003 15.169
pseudopotential strength for first ion, spin component: 2
19.641 27.410 -0.005 0.008 0.000 -0.009 0.016 0.000
27.410 38.258 -0.006 0.012 0.000 -0.012 0.022 0.000
-0.005 -0.006 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.012 0.002 4.355 0.001 0.004 8.125 0.001
0.000 0.000 -0.000 0.001 4.356 -0.000 0.001 8.126
-0.009 -0.012 8.123 0.004 -0.000 15.164 0.007 -0.001
0.016 0.022 0.004 8.125 0.001 0.007 15.168 0.003
0.000 0.000 -0.000 0.001 8.126 -0.001 0.003 15.169
total augmentation occupancy for first ion, spin component: 1
11.557 -5.956 -0.692 1.150 -0.168 0.297 -0.485 0.074
-5.956 3.259 0.515 -0.852 0.114 -0.204 0.330 -0.048
-0.692 0.515 5.266 0.521 -0.055 -1.646 -0.271 0.026
1.150 -0.852 0.521 5.224 0.201 -0.271 -1.628 -0.105
-0.168 0.114 -0.055 0.201 5.666 0.025 -0.105 -1.831
0.297 -0.204 -1.646 -0.271 0.025 0.539 0.120 -0.011
-0.485 0.330 -0.271 -1.628 -0.105 0.120 0.529 0.045
0.074 -0.048 0.026 -0.105 -1.831 -0.011 0.045 0.619
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1221.83563 2174.78830 1256.15990 17.48816 -251.25990 -232.84854
Hartree 1782.24811 2775.98271 2012.15074 -5.52713 -212.98029 -196.04154
E(xc) -215.71897 -215.51542 -215.58143 0.25929 -0.06984 0.03052
Local -3562.22020 -5521.56747 -3840.07278 -10.68946 464.26643 427.55948
n-local -87.69327 -93.65419 -95.58819 -1.80201 -1.91270 -2.00184
augment 13.57181 15.43532 15.52880 0.40626 0.39751 0.45382
Kinetic 843.78097 860.31714 863.76798 -0.01569 1.73368 2.71343
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2517712 -3.2694689 -2.6908303 0.1194233 0.1748925 -0.1346705
in kB -0.4341595 -0.4365224 -0.3592656 0.0159448 0.0233507 -0.0179805
external PRESSURE = -0.4099825 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
-----------------------------------------------------------------------------------------------
-.149E+02 -.261E+02 0.457E+02 0.146E+02 0.274E+02 -.480E+02 0.307E+00 -.143E+01 0.220E+01 -.490E-02 -.216E-02 0.120E-02
0.155E+02 -.835E+01 0.150E+03 -.164E+02 0.563E+01 -.148E+03 0.748E+00 0.247E+01 -.197E+01 -.172E-02 0.164E-02 -.577E-02
-.692E+02 -.192E+03 0.771E+02 0.694E+02 0.193E+03 -.773E+02 -.840E-01 -.299E+00 0.166E+00 -.335E-02 -.278E-02 -.636E-02
0.901E+02 0.210E+03 -.785E+02 -.921E+02 -.215E+03 0.824E+02 0.203E+01 0.481E+01 -.399E+01 -.294E-02 -.508E-02 0.702E-03
-.235E+03 0.498E+02 0.340E+02 0.241E+03 -.510E+02 -.368E+02 -.599E+01 0.123E+01 0.280E+01 0.287E-03 -.363E-02 0.470E-02
0.220E+03 -.104E+03 -.181E+02 -.226E+03 0.106E+03 0.167E+02 0.599E+01 -.224E+01 0.144E+01 -.370E-02 0.419E-04 0.693E-02
0.179E+02 0.134E+02 0.829E+02 -.195E+02 -.153E+02 -.879E+02 0.162E+01 0.200E+01 0.494E+01 -.965E-04 0.416E-03 0.222E-03
-.146E+02 -.558E+02 0.574E+02 0.153E+02 0.590E+02 -.619E+02 -.683E+00 -.334E+01 0.446E+01 -.380E-03 -.135E-03 -.517E-03
-.308E+02 -.594E+02 -.363E+02 0.325E+02 0.617E+02 0.412E+02 -.173E+01 -.227E+01 -.491E+01 -.293E-03 0.549E-03 -.142E-03
-.321E+02 0.776E+02 -.157E+02 0.360E+02 -.816E+02 0.163E+02 -.390E+01 0.396E+01 -.636E+00 -.945E-03 -.598E-03 0.891E-04
0.309E+02 0.168E+02 -.733E+02 -.321E+02 -.147E+02 0.783E+02 0.116E+01 -.212E+01 -.505E+01 -.695E-03 -.496E-03 0.339E-03
0.668E+02 0.553E+02 0.167E+02 -.714E+02 -.577E+02 -.187E+02 0.467E+01 0.238E+01 0.205E+01 -.978E-04 -.506E-03 0.344E-03
-.518E+02 0.689E+02 -.741E+01 0.532E+02 -.742E+02 0.825E+01 -.155E+01 0.532E+01 -.816E+00 -.174E-03 -.500E-03 0.503E-03
-.419E+02 0.587E-01 0.686E+02 0.418E+02 0.913E+00 -.740E+02 0.156E+00 -.970E+00 0.549E+01 -.248E-03 -.368E-03 -.525E-03
-.781E+02 -.323E+02 -.248E+02 0.820E+02 0.356E+02 0.270E+02 -.396E+01 -.332E+01 -.221E+01 0.670E-04 -.521E-03 0.496E-03
0.795E+02 0.299E+02 -.132E+02 -.834E+02 -.340E+02 0.138E+02 0.379E+01 0.407E+01 -.566E+00 -.388E-03 0.222E-03 0.924E-03
0.447E+02 -.635E+02 -.434E+02 -.462E+02 0.679E+02 0.468E+02 0.149E+01 -.436E+01 -.332E+01 -.637E-03 -.745E-03 0.313E-03
0.429E+02 -.400E+02 0.568E+02 -.431E+02 0.419E+02 -.621E+02 0.163E+00 -.178E+01 0.531E+01 -.698E-03 0.613E-04 0.490E-03
0.706E+02 0.156E+03 0.215E+03 -.725E+02 -.157E+03 -.250E+03 0.183E+01 0.888E+00 0.346E+02 -.695E-02 -.210E-02 -.161E-02
-.141E+03 0.119E+02 -.216E+03 0.136E+03 -.940E+01 0.251E+03 0.476E+01 -.236E+01 -.342E+02 -.698E-03 0.118E-03 0.394E-02
0.346E+02 -.107E+03 -.250E+03 -.191E+02 0.110E+03 0.283E+03 -.155E+02 -.362E+01 -.327E+02 -.287E-02 0.318E-02 0.132E-02
-----------------------------------------------------------------------------------------------
0.468E+01 0.977E+00 0.269E+02 0.426E-13 -.426E-13 -.114E-12 -.464E+01 -.979E+00 -.269E+02 -.314E-01 -.134E-01 0.759E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23806 10.34912 10.29884 0.060553 -0.135768 -0.075143
6.45172 11.40458 8.78245 -0.069635 -0.242644 -0.131696
6.97396 12.63459 8.85076 0.143307 0.312277 -0.048329
5.11392 7.92538 10.70660 -0.003615 0.059463 -0.039461
8.89972 9.82832 10.44276 0.018341 0.002509 0.013759
3.97050 11.54085 11.02189 0.025459 -0.058468 0.035585
6.13394 11.01660 7.80639 0.024721 0.044892 0.007260
7.10656 13.28639 7.97724 -0.059594 -0.126625 0.016023
7.30845 13.06965 9.79924 -0.024808 -0.039027 0.014564
5.88504 7.14712 10.82910 0.006846 0.026906 -0.034515
4.88803 8.35307 11.69780 -0.018633 -0.021996 0.013554
4.19971 7.46178 10.30517 0.033655 0.000275 -0.008976
9.19910 8.78027 10.60356 -0.056961 -0.017837 0.017602
8.85318 10.01916 9.35648 0.006287 0.002932 0.036566
9.67436 10.48039 10.87615 -0.019148 0.004989 0.002641
3.22780 10.73559 11.13449 -0.028179 -0.046101 0.043454
3.68352 12.38237 11.66611 0.022186 0.020708 0.066725
3.95006 11.88232 9.97427 0.008652 0.051567 -0.037572
5.55375 8.93269 9.78633 -0.027631 -0.009780 -0.025040
7.65738 10.09417 11.09406 -0.020915 0.107613 0.035212
5.27306 11.09094 11.41127 -0.020888 0.064114 0.097789
-----------------------------------------------------------------------------------
total drift: 0.010076 -0.016021 -0.018535
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4880521106 eV
energy without entropy= -116.4997378204 energy(sigma->0) = -116.49194735
d Force = 0.1789840E-02[ 0.615E-03, 0.296E-02] d Energy = 0.1792341E-02-0.250E-05
d Force = 0.1920975E+01[ 0.193E+01, 0.191E+01] d Ewald = 0.1920973E+01 0.220E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2040662E-02 (-0.8542930E-01)
number of electron 54.0000010 magnetization 0.0000000
augmentation part 2.4785550 magnetization 0.0000000
free energy = -0.116490089874E+03 energy without entropy= -0.116501779324E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 2) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1234390E-02 (-0.1783119E-02)
number of electron 54.0000010 magnetization 0.0000000
augmentation part 2.4782784 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0263
1.0263
free energy = -0.116491324264E+03 energy without entropy= -0.116503017126E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1124030E-03 (-0.5124928E-04)
number of electron 54.0000010 magnetization 0.0000000
augmentation part 2.4783462 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5263
1.0779 1.9748
free energy = -0.116491211861E+03 energy without entropy= -0.116502904702E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4248043E-04 (-0.2671567E-04)
number of electron 54.0000010 magnetization 0.0000000
augmentation part 2.4781796 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5292
2.3258 1.1309 1.1309
free energy = -0.116491254341E+03 energy without entropy= -0.116502946521E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1079849E-04 (-0.4765489E-05)
number of electron 54.0000010 magnetization 0.0000000
augmentation part 2.4782215 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5011
2.5426 1.3105 1.3105 0.8406
free energy = -0.116491265140E+03 energy without entropy= -0.116502958917E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3779092E-05 (-0.4334483E-06)
number of electron 54.0000010 magnetization 0.0000000
augmentation part 2.4782215 magnetization 0.0000000
free energy = -0.116491268919E+03 energy without entropy= -0.116502963413E+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 -93.7969 2 -58.4794 3 -58.9002 4 -59.5356 5 -59.5425
6 -59.5208 7 -41.9885 8 -42.0972 9 -42.0535 10 -41.8015
11 -41.8592 12 -41.8398 13 -41.7906 14 -41.8353 15 -41.7861
16 -41.7904 17 -41.8302 18 -41.8317 19 -80.2648 20 -80.2667
21 -80.2361
E-fermi : -6.0147 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 -25.4284 1.00000
2 -24.7846 1.00000
3 -24.7125 1.00000
4 -18.8188 1.00000
5 -17.0781 1.00000
6 -16.6739 1.00000
7 -16.4462 1.00000
8 -14.2286 1.00000
9 -12.9085 1.00000
10 -11.7635 1.00000
11 -11.5833 1.00000
12 -11.4230 1.00000
13 -10.8613 1.00000
14 -10.7960 1.00000
15 -10.6621 1.00000
16 -10.4697 1.00000
17 -10.3800 1.00000
18 -10.2840 1.00000
19 -9.7125 1.00000
20 -8.3166 1.00000
21 -7.7153 1.00000
22 -7.5007 1.00000
23 -6.9463 1.00000
24 -6.8459 1.00000
25 -6.7679 1.00000
26 -6.6101 1.00011
27 -6.1830 0.99989
28 -1.6889 -0.00000
29 -0.5156 0.00000
30 -0.1987 0.00000
31 -0.1360 0.00000
32 0.0409 0.00000
33 0.0800 0.00000
34 0.1070 0.00000
35 0.2431 0.00000
36 0.2822 0.00000
37 0.2872 0.00000
38 0.3402 0.00000
39 0.4439 0.00000
40 0.4571 0.00000
41 0.4610 0.00000
42 0.4685 0.00000
43 0.4927 0.00000
44 0.5189 0.00000
45 0.5476 0.00000
46 0.5834 0.00000
47 0.6458 0.00000
48 0.6562 0.00000
49 0.6979 0.00000
50 0.7091 0.00000
51 0.7353 0.00000
52 0.7897 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4284 1.00000
2 -24.7846 1.00000
3 -24.7125 1.00000
4 -18.8188 1.00000
5 -17.0781 1.00000
6 -16.6739 1.00000
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8 -14.2286 1.00000
9 -12.9085 1.00000
10 -11.7635 1.00000
11 -11.5833 1.00000
12 -11.4230 1.00000
13 -10.8613 1.00000
14 -10.7960 1.00000
15 -10.6621 1.00000
16 -10.4697 1.00000
17 -10.3800 1.00000
18 -10.2840 1.00000
19 -9.7125 1.00000
20 -8.3166 1.00000
21 -7.7153 1.00000
22 -7.5007 1.00000
23 -6.9463 1.00000
24 -6.8459 1.00000
25 -6.7679 1.00000
26 -6.6101 1.00011
27 -6.1830 0.99989
28 -1.6889 -0.00000
29 -0.5156 0.00000
30 -0.1987 0.00000
31 -0.1360 0.00000
32 0.0409 0.00000
33 0.0800 0.00000
34 0.1070 0.00000
35 0.2431 0.00000
36 0.2822 0.00000
37 0.2872 0.00000
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42 0.4685 0.00000
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46 0.5834 0.00000
47 0.6458 0.00000
48 0.6562 0.00000
49 0.6979 0.00000
50 0.7091 0.00000
51 0.7353 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
19.641 27.410 -0.005 0.008 0.000 -0.009 0.015 0.000
27.410 38.257 -0.007 0.011 0.000 -0.012 0.021 0.000
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.355 0.001 0.004 8.125 0.001
0.000 0.000 -0.000 0.001 4.355 -0.000 0.001 8.125
-0.009 -0.012 8.123 0.004 -0.000 15.164 0.006 -0.001
0.015 0.021 0.004 8.125 0.001 0.006 15.167 0.003
0.000 0.000 -0.000 0.001 8.125 -0.001 0.003 15.168
pseudopotential strength for first ion, spin component: 2
19.641 27.410 -0.005 0.008 0.000 -0.009 0.015 0.000
27.410 38.257 -0.007 0.011 0.000 -0.012 0.021 0.000
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.355 0.001 0.004 8.125 0.001
0.000 0.000 -0.000 0.001 4.355 -0.000 0.001 8.125
-0.009 -0.012 8.123 0.004 -0.000 15.164 0.006 -0.001
0.015 0.021 0.004 8.125 0.001 0.006 15.167 0.003
0.000 0.000 -0.000 0.001 8.125 -0.001 0.003 15.168
total augmentation occupancy for first ion, spin component: 1
11.518 -5.931 -0.712 1.122 -0.165 0.306 -0.475 0.073
-5.931 3.245 0.527 -0.835 0.112 -0.208 0.324 -0.047
-0.712 0.527 5.263 0.515 -0.027 -1.646 -0.270 0.015
1.122 -0.835 0.515 5.216 0.219 -0.269 -1.625 -0.112
-0.165 0.112 -0.027 0.219 5.630 0.014 -0.112 -1.817
0.306 -0.208 -1.646 -0.269 0.014 0.539 0.119 -0.007
-0.475 0.324 -0.270 -1.625 -0.112 0.119 0.527 0.048
0.073 -0.047 0.015 -0.112 -1.817 -0.007 0.048 0.614
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
------------------------ 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 1219.30998 2171.63930 1258.15833 17.58079 -249.02447 -231.50883
Hartree 1780.08211 2773.65764 2013.18062 -5.44298 -211.56355 -195.44324
E(xc) -215.68702 -215.49162 -215.55367 0.25490 -0.06544 0.02902
Local -3557.43036 -5516.34118 -3842.97881 -11.01528 460.78168 425.71928
n-local -87.74815 -93.62890 -95.57154 -1.74317 -1.93894 -1.97223
augment 13.57015 15.43748 15.52825 0.40495 0.39102 0.44796
Kinetic 843.60359 860.18027 863.62443 -0.04234 1.63718 2.69761
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3555460 -3.6028721 -2.6682405 -0.0031464 0.2174799 -0.0304262
in kB -0.4480150 -0.4810367 -0.3562495 -0.0004201 0.0290368 -0.0040623
external PRESSURE = -0.4284337 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
-----------------------------------------------------------------------------------------------
-.148E+02 -.262E+02 0.461E+02 0.145E+02 0.275E+02 -.484E+02 0.290E+00 -.132E+01 0.233E+01 -.823E-03 -.411E-02 -.139E-02
0.152E+02 -.911E+01 0.150E+03 -.159E+02 0.668E+01 -.148E+03 0.822E+00 0.258E+01 -.190E+01 -.112E-02 -.504E-02 -.562E-02
-.689E+02 -.191E+03 0.771E+02 0.690E+02 0.191E+03 -.773E+02 -.163E+00 -.463E+00 0.178E+00 0.110E-02 0.162E-02 -.576E-02
0.898E+02 0.209E+03 -.783E+02 -.918E+02 -.214E+03 0.822E+02 0.206E+01 0.483E+01 -.403E+01 -.106E-02 -.609E-02 -.239E-03
-.235E+03 0.502E+02 0.334E+02 0.241E+03 -.515E+02 -.362E+02 -.600E+01 0.126E+01 0.273E+01 0.106E-02 -.370E-02 0.145E-02
0.220E+03 -.104E+03 -.185E+02 -.226E+03 0.106E+03 0.171E+02 0.597E+01 -.222E+01 0.139E+01 -.227E-03 -.264E-02 0.352E-02
0.179E+02 0.135E+02 0.830E+02 -.195E+02 -.156E+02 -.882E+02 0.164E+01 0.203E+01 0.500E+01 0.167E-03 -.501E-03 -.151E-03
-.146E+02 -.557E+02 0.576E+02 0.152E+02 0.590E+02 -.621E+02 -.682E+00 -.335E+01 0.451E+01 0.139E-03 0.603E-04 -.655E-03
-.306E+02 -.593E+02 -.364E+02 0.323E+02 0.615E+02 0.413E+02 -.172E+01 -.225E+01 -.494E+01 0.337E-03 0.493E-03 -.566E-03
-.323E+02 0.776E+02 -.154E+02 0.362E+02 -.815E+02 0.160E+02 -.392E+01 0.395E+01 -.610E+00 -.405E-03 -.676E-03 -.237E-03
0.309E+02 0.168E+02 -.733E+02 -.321E+02 -.146E+02 0.784E+02 0.117E+01 -.213E+01 -.508E+01 -.208E-03 -.120E-02 -.431E-04
0.667E+02 0.554E+02 0.169E+02 -.714E+02 -.578E+02 -.190E+02 0.468E+01 0.239E+01 0.208E+01 0.269E-03 -.836E-03 -.181E-04
-.515E+02 0.690E+02 -.755E+01 0.530E+02 -.744E+02 0.840E+01 -.153E+01 0.534E+01 -.821E+00 -.213E-03 -.671E-03 0.234E-03
-.420E+02 0.110E+00 0.684E+02 0.419E+02 0.845E+00 -.738E+02 0.142E+00 -.965E+00 0.547E+01 -.833E-04 -.600E-03 -.405E-03
-.782E+02 -.322E+02 -.248E+02 0.822E+02 0.355E+02 0.270E+02 -.399E+01 -.333E+01 -.221E+01 0.230E-03 -.640E-03 0.152E-03
0.794E+02 0.300E+02 -.133E+02 -.832E+02 -.341E+02 0.139E+02 0.378E+01 0.407E+01 -.570E+00 -.183E-03 -.920E-03 0.571E-03
0.448E+02 -.634E+02 -.436E+02 -.463E+02 0.677E+02 0.470E+02 0.151E+01 -.436E+01 -.334E+01 -.310E-03 -.371E-03 0.540E-03
0.430E+02 -.400E+02 0.566E+02 -.432E+02 0.418E+02 -.619E+02 0.182E+00 -.177E+01 0.528E+01 -.130E-03 -.257E-03 -.382E-03
0.711E+02 0.156E+03 0.214E+03 -.731E+02 -.157E+03 -.249E+03 0.198E+01 0.977E+00 0.345E+02 -.182E-02 -.380E-02 -.353E-02
-.140E+03 0.108E+02 -.216E+03 0.136E+03 -.808E+01 0.250E+03 0.489E+01 -.264E+01 -.342E+02 -.102E-02 -.754E-03 -.152E-03
0.336E+02 -.107E+03 -.249E+03 -.177E+02 0.111E+03 0.282E+03 -.158E+02 -.368E+01 -.326E+02 -.362E-03 0.352E-03 0.125E-02
-----------------------------------------------------------------------------------------------
0.470E+01 0.108E+01 0.269E+02 0.426E-13 0.000E+00 -.114E-12 -.469E+01 -.106E+01 -.269E+02 -.467E-02 -.303E-01 -.114E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23824 10.35004 10.29441 0.041276 -0.077939 0.042487
6.45041 11.40168 8.77626 0.121419 0.148402 0.010270
6.97569 12.63803 8.84528 -0.035339 -0.109135 -0.012708
5.11265 7.92412 10.70594 0.061467 0.115274 -0.120063
8.90022 9.82765 10.44762 -0.029496 0.010989 -0.072479
3.97083 11.54144 11.02704 0.007378 -0.070248 -0.027180
6.13501 11.01396 7.80434 -0.012576 0.005036 -0.119332
7.10702 13.28618 7.97231 -0.042570 -0.071301 -0.038285
7.30624 13.06892 9.79636 -0.013474 -0.019899 0.012363
5.88673 7.14906 10.82385 0.011296 0.011249 -0.017514
4.88682 8.35045 11.69628 -0.027285 -0.012063 0.041545
4.20182 7.46014 10.30086 -0.000768 -0.012145 -0.011227
9.19550 8.77940 10.60906 -0.051408 -0.041512 0.024215
8.85634 10.01830 9.35973 0.008838 -0.010591 0.073280
9.67596 10.47710 10.87873 0.009628 0.034768 0.036751
3.22960 10.73393 11.14057 -0.012434 -0.033930 0.038732
3.68221 12.38070 11.67240 0.022226 0.037766 0.079736
3.94608 11.88480 9.97836 0.006081 0.036353 0.008080
5.55210 8.93492 9.78513 -0.054776 -0.068557 0.004705
7.65695 10.09916 11.09485 -0.036081 0.105261 0.011201
5.27540 11.09537 11.41161 0.026598 0.022224 0.035422
-----------------------------------------------------------------------------------
total drift: 0.011398 -0.011640 -0.017739
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4912689188 eV
energy without entropy= -116.5029634135 energy(sigma->0) = -116.49516708
d Force = 0.3234600E-02[ 0.700E-03, 0.577E-02] d Energy = 0.3216808E-02 0.178E-04
d Force = 0.3676223E+01[ 0.369E+01, 0.367E+01] d Ewald = 0.3676218E+01 0.494E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003217 1 .order -0.003235 -0.005770 -0.000700
(g-gl).g = 0.139E-01 g.g = 0.153E-01 gl.gl = 0.159E-01
g(Force) = 0.153E-01 g(Stress)= 0.000E+00 ortho = 0.202E-02
gamma = 0.87210
trial = 0.33733
opt step = 0.38388 (harmonic = 0.38388) maximal distance =0.00716207
next E = -116.491335 (d E = -0.00328)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3451865E-04 (-0.1633917E-02)
number of electron 54.0000012 magnetization 0.0000000
augmentation part 2.4781253 magnetization 0.0000000
free energy = -0.116491299658E+03 energy without entropy= -0.116502994569E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2605744E-04 (-0.3465949E-04)
number of electron 54.0000012 magnetization -0.0000000
augmentation part 2.4780592 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0413
1.0413
free energy = -0.116491325716E+03 energy without entropy= -0.116503021036E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 3) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8490056E-06 (-0.8504609E-06)
number of electron 54.0000012 magnetization -0.0000000
augmentation part 2.4780592 magnetization 0.0000000
free energy = -0.116491326565E+03 energy without entropy= -0.116503022011E+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 -93.7966 2 -58.4806 3 -58.9018 4 -59.5363 5 -59.5414
6 -59.5191 7 -41.9963 8 -42.1035 9 -42.0535 10 -41.8037
11 -41.8618 12 -41.8435 13 -41.7917 14 -41.8310 15 -41.7881
16 -41.7880 17 -41.8307 18 -41.8263 19 -80.2647 20 -80.2651
21 -80.2341
E-fermi : -6.0142 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 -25.4260 1.00000
2 -24.7824 1.00000
3 -24.7105 1.00000
4 -18.8146 1.00000
5 -17.0772 1.00000
6 -16.6755 1.00000
7 -16.4441 1.00000
8 -14.2322 1.00000
9 -12.9078 1.00000
10 -11.7628 1.00000
11 -11.5807 1.00000
12 -11.4230 1.00000
13 -10.8605 1.00000
14 -10.7956 1.00000
15 -10.6615 1.00000
16 -10.4701 1.00000
17 -10.3793 1.00000
18 -10.2825 1.00000
19 -9.7114 1.00000
20 -8.3182 1.00000
21 -7.7169 1.00000
22 -7.4996 1.00000
23 -6.9432 1.00000
24 -6.8460 1.00000
25 -6.7671 1.00000
26 -6.6092 1.00011
27 -6.1824 0.99989
28 -1.6939 -0.00000
29 -0.5151 0.00000
30 -0.1979 0.00000
31 -0.1344 0.00000
32 0.0426 0.00000
33 0.0802 0.00000
34 0.1078 0.00000
35 0.2429 0.00000
36 0.2844 0.00000
37 0.2879 0.00000
38 0.3409 0.00000
39 0.4449 0.00000
40 0.4576 0.00000
41 0.4620 0.00000
42 0.4695 0.00000
43 0.4943 0.00000
44 0.5198 0.00000
45 0.5485 0.00000
46 0.5848 0.00000
47 0.6454 0.00000
48 0.6579 0.00000
49 0.6985 0.00000
50 0.7095 0.00000
51 0.7367 0.00000
52 0.7900 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4260 1.00000
2 -24.7824 1.00000
3 -24.7105 1.00000
4 -18.8146 1.00000
5 -17.0772 1.00000
6 -16.6755 1.00000
7 -16.4441 1.00000
8 -14.2322 1.00000
9 -12.9078 1.00000
10 -11.7628 1.00000
11 -11.5807 1.00000
12 -11.4230 1.00000
13 -10.8605 1.00000
14 -10.7956 1.00000
15 -10.6615 1.00000
16 -10.4701 1.00000
17 -10.3793 1.00000
18 -10.2825 1.00000
19 -9.7114 1.00000
20 -8.3182 1.00000
21 -7.7169 1.00000
22 -7.4996 1.00000
23 -6.9432 1.00000
24 -6.8460 1.00000
25 -6.7671 1.00000
26 -6.6092 1.00011
27 -6.1824 0.99989
28 -1.6939 -0.00000
29 -0.5151 0.00000
30 -0.1979 0.00000
31 -0.1344 0.00000
32 0.0426 0.00000
33 0.0802 0.00000
34 0.1078 0.00000
35 0.2429 0.00000
36 0.2844 0.00000
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42 0.4695 0.00000
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47 0.6454 0.00000
48 0.6579 0.00000
49 0.6985 0.00000
50 0.7095 0.00000
51 0.7367 0.00000
52 0.7900 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.641 27.410 -0.005 0.008 0.000 -0.009 0.015 0.000
27.410 38.257 -0.007 0.011 0.000 -0.012 0.021 0.000
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.355 0.001 0.004 8.125 0.001
0.000 0.000 -0.000 0.001 4.355 -0.000 0.001 8.125
-0.009 -0.012 8.123 0.004 -0.000 15.163 0.006 -0.001
0.015 0.021 0.004 8.125 0.001 0.006 15.167 0.003
0.000 0.000 -0.000 0.001 8.125 -0.001 0.003 15.168
pseudopotential strength for first ion, spin component: 2
19.641 27.410 -0.005 0.008 0.000 -0.009 0.015 0.000
27.410 38.257 -0.007 0.011 0.000 -0.012 0.021 0.000
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.355 0.001 0.004 8.125 0.001
0.000 0.000 -0.000 0.001 4.355 -0.000 0.001 8.125
-0.009 -0.012 8.123 0.004 -0.000 15.163 0.006 -0.001
0.015 0.021 0.004 8.125 0.001 0.006 15.167 0.003
0.000 0.000 -0.000 0.001 8.125 -0.001 0.003 15.168
total augmentation occupancy for first ion, spin component: 1
11.513 -5.929 -0.714 1.118 -0.165 0.306 -0.473 0.072
-5.929 3.243 0.528 -0.833 0.112 -0.209 0.323 -0.047
-0.714 0.528 5.263 0.514 -0.023 -1.646 -0.269 0.013
1.118 -0.833 0.514 5.216 0.222 -0.269 -1.624 -0.113
-0.165 0.112 -0.023 0.222 5.625 0.013 -0.113 -1.816
0.306 -0.209 -1.646 -0.269 0.013 0.539 0.119 -0.007
-0.473 0.323 -0.269 -1.624 -0.113 0.119 0.527 0.048
0.072 -0.047 0.013 -0.113 -1.816 -0.007 0.048 0.613
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
------------------------ 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 1218.95949 2171.20527 1258.43400 17.59492 -248.71674 -231.32512
Hartree 1779.77069 2773.32311 2013.32325 -5.43214 -211.36166 -195.35850
E(xc) -215.68268 -215.48832 -215.54990 0.25429 -0.06485 0.02874
Local -3556.75730 -5515.60390 -3843.38599 -11.05853 460.29287 425.46283
n-local -87.75649 -93.62465 -95.57093 -1.73460 -1.94327 -1.96771
augment 13.56964 15.43757 15.52800 0.40485 0.39001 0.44714
Kinetic 843.57370 860.15718 863.60238 -0.04480 1.62326 2.69488
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3787996 -3.6495967 -2.6750414 -0.0160197 0.2196369 -0.0177414
in kB -0.4511197 -0.4872751 -0.3571576 -0.0021389 0.0293248 -0.0023687
external PRESSURE = -0.4318508 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
-----------------------------------------------------------------------------------------------
-.148E+02 -.262E+02 0.462E+02 0.145E+02 0.275E+02 -.485E+02 0.288E+00 -.131E+01 0.234E+01 -.199E-03 -.376E-02 -.205E-02
0.152E+02 -.922E+01 0.150E+03 -.159E+02 0.682E+01 -.148E+03 0.831E+00 0.259E+01 -.189E+01 0.249E-02 0.399E-02 0.665E-02
-.688E+02 -.191E+03 0.771E+02 0.690E+02 0.191E+03 -.773E+02 -.175E+00 -.486E+00 0.178E+00 -.171E-02 -.559E-02 0.512E-02
0.898E+02 0.209E+03 -.783E+02 -.918E+02 -.214E+03 0.822E+02 0.207E+01 0.484E+01 -.404E+01 0.391E-03 -.170E-02 0.236E-02
-.235E+03 0.503E+02 0.334E+02 0.241E+03 -.515E+02 -.361E+02 -.600E+01 0.127E+01 0.272E+01 -.177E-02 -.127E-02 -.625E-02
0.220E+03 -.104E+03 -.186E+02 -.226E+03 0.106E+03 0.172E+02 0.597E+01 -.222E+01 0.138E+01 -.219E-03 -.312E-02 -.709E-02
0.179E+02 0.136E+02 0.831E+02 -.195E+02 -.156E+02 -.882E+02 0.164E+01 0.203E+01 0.501E+01 -.309E-03 -.408E-03 -.182E-03
-.146E+02 -.557E+02 0.576E+02 0.152E+02 0.590E+02 -.622E+02 -.682E+00 -.336E+01 0.452E+01 0.851E-04 0.486E-03 0.638E-04
-.306E+02 -.593E+02 -.364E+02 0.323E+02 0.615E+02 0.413E+02 -.171E+01 -.224E+01 -.495E+01 0.111E-03 -.458E-03 -.316E-05
-.323E+02 0.776E+02 -.154E+02 0.363E+02 -.815E+02 0.160E+02 -.393E+01 0.395E+01 -.607E+00 -.314E-03 -.506E-03 0.710E-03
0.309E+02 0.168E+02 -.733E+02 -.321E+02 -.146E+02 0.784E+02 0.117E+01 -.213E+01 -.508E+01 0.210E-03 -.830E-03 -.131E-03
0.667E+02 0.554E+02 0.169E+02 -.714E+02 -.578E+02 -.190E+02 0.468E+01 0.239E+01 0.208E+01 -.533E-04 -.421E-03 0.686E-03
-.515E+02 0.691E+02 -.757E+01 0.530E+02 -.744E+02 0.842E+01 -.153E+01 0.534E+01 -.821E+00 0.188E-04 -.716E-03 -.127E-02
-.420E+02 0.117E+00 0.684E+02 0.419E+02 0.835E+00 -.738E+02 0.140E+00 -.964E+00 0.546E+01 -.439E-03 -.437E-03 -.269E-03
-.782E+02 -.321E+02 -.247E+02 0.823E+02 0.355E+02 0.270E+02 -.399E+01 -.333E+01 -.221E+01 0.107E-03 0.257E-03 -.985E-03
0.794E+02 0.300E+02 -.133E+02 -.831E+02 -.341E+02 0.139E+02 0.377E+01 0.407E+01 -.570E+00 -.247E-03 -.820E-03 -.130E-02
0.448E+02 -.633E+02 -.436E+02 -.463E+02 0.677E+02 0.470E+02 0.151E+01 -.435E+01 -.334E+01 -.294E-03 0.331E-03 -.900E-03
0.431E+02 -.400E+02 0.566E+02 -.432E+02 0.418E+02 -.618E+02 0.185E+00 -.177E+01 0.527E+01 0.339E-03 -.976E-03 -.525E-03
0.712E+02 0.156E+03 0.214E+03 -.732E+02 -.157E+03 -.249E+03 0.199E+01 0.991E+00 0.345E+02 0.368E-02 -.144E-01 0.490E-02
-.140E+03 0.107E+02 -.216E+03 0.135E+03 -.789E+01 0.250E+03 0.491E+01 -.267E+01 -.342E+02 0.775E-03 -.205E-01 -.705E-02
0.334E+02 -.107E+03 -.249E+03 -.176E+02 0.111E+03 0.282E+03 -.158E+02 -.369E+01 -.326E+02 -.681E-02 -.195E-01 -.644E-02
-----------------------------------------------------------------------------------------------
0.471E+01 0.112E+01 0.268E+02 0.853E-13 -.142E-13 -.171E-12 -.470E+01 -.106E+01 -.268E+02 -.416E-02 -.703E-01 -.140E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23826 10.35016 10.29380 0.038853 -0.070772 0.059213
6.45023 11.40128 8.77540 0.145311 0.197092 0.028767
6.97592 12.63850 8.84452 -0.058497 -0.163444 -0.008742
5.11247 7.92395 10.70585 0.069111 0.121938 -0.132256
8.90029 9.82755 10.44829 -0.035829 0.011695 -0.083780
3.97088 11.54153 11.02775 0.004336 -0.071157 -0.033977
6.13515 11.01359 7.80405 -0.017306 -0.000115 -0.136187
7.10709 13.28615 7.97163 -0.040072 -0.063747 -0.045540
7.30594 13.06882 9.79596 -0.011459 -0.016593 0.012270
5.88696 7.14932 10.82312 0.011789 0.009489 -0.015368
4.88666 8.35009 11.69607 -0.028376 -0.010630 0.045226
4.20211 7.45992 10.30026 -0.004959 -0.013501 -0.011639
9.19500 8.77928 10.60981 -0.050580 -0.044104 0.025161
8.85677 10.01818 9.36017 0.009374 -0.012314 0.077994
9.67619 10.47664 10.87909 0.013386 0.038712 0.041495
3.22985 10.73370 11.14141 -0.010169 -0.032120 0.038159
3.68203 12.38047 11.67327 0.022542 0.040169 0.081716
3.94554 11.88514 9.97893 0.005867 0.034744 0.013601
5.55188 8.93523 9.78497 -0.058226 -0.076223 0.008522
7.65689 10.09985 11.09496 -0.038345 0.104660 0.008003
5.27572 11.09598 11.41166 0.033250 0.016220 0.027365
-----------------------------------------------------------------------------------
total drift: 0.008017 -0.014552 -0.015899
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4913265648 eV
energy without entropy= -116.5030220106 energy(sigma->0) = -116.49522505
d Force = 0.5204371E-04[ 0.755E-05, 0.965E-04] d Energy = 0.5764600E-04-0.560E-05
d Force = 0.5088634E+00[ 0.509E+00, 0.509E+00] d Ewald = 0.5088634E+00 0.113E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2026929E-02 (-0.8092088E-01)
number of electron 54.0000021 magnetization -0.0000000
augmentation part 2.4768330 magnetization -0.0000000
free energy = -0.116493352644E+03 energy without entropy= -0.116505068905E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1185330E-02 (-0.1645361E-02)
number of electron 54.0000021 magnetization -0.0000000
augmentation part 2.4778016 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9880
0.9880
free energy = -0.116494537974E+03 energy without entropy= -0.116506259283E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.5256370E-04 (-0.3842245E-04)
number of electron 54.0000021 magnetization -0.0000000
augmentation part 2.4774690 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6534
0.9698 2.3370
free energy = -0.116494485410E+03 energy without entropy= -0.116506203361E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6439225E-04 (-0.3755018E-04)
number of electron 54.0000021 magnetization -0.0000000
augmentation part 2.4770939 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3751
2.3089 0.9082 0.9082
free energy = -0.116494549803E+03 energy without entropy= -0.116506266547E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 5) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.2502212E-05 (-0.7208715E-05)
number of electron 54.0000021 magnetization -0.0000000
augmentation part 2.4770939 magnetization 0.0000000
free energy = -0.116494552305E+03 energy without entropy= -0.116506271855E+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 -93.8049 2 -58.4823 3 -58.9004 4 -59.5431 5 -59.5454
6 -59.5146 7 -41.9915 8 -42.1120 9 -42.0470 10 -41.8029
11 -41.8589 12 -41.8439 13 -41.7938 14 -41.8499 15 -41.7904
16 -41.7764 17 -41.8024 18 -41.8091 19 -80.2832 20 -80.2690
21 -80.2193
E-fermi : -6.0186 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 -25.4264 1.00000
2 -24.7794 1.00000
3 -24.7193 1.00000
4 -18.8144 1.00000
5 -17.0744 1.00000
6 -16.6779 1.00000
7 -16.4334 1.00000
8 -14.2262 1.00000
9 -12.9073 1.00000
10 -11.7748 1.00000
11 -11.5709 1.00000
12 -11.4224 1.00000
13 -10.8611 1.00000
14 -10.7996 1.00000
15 -10.6557 1.00000
16 -10.4763 1.00000
17 -10.3781 1.00000
18 -10.2664 1.00000
19 -9.7136 1.00000
20 -8.3166 1.00000
21 -7.7178 1.00000
22 -7.4990 1.00000
23 -6.9427 1.00000
24 -6.8452 1.00000
25 -6.7666 1.00000
26 -6.6051 1.00014
27 -6.1868 0.99986
28 -1.6917 -0.00000
29 -0.5132 0.00000
30 -0.1934 0.00000
31 -0.1309 0.00000
32 0.0447 0.00000
33 0.0814 0.00000
34 0.1104 0.00000
35 0.2416 0.00000
36 0.2819 0.00000
37 0.2847 0.00000
38 0.3402 0.00000
39 0.4485 0.00000
40 0.4577 0.00000
41 0.4642 0.00000
42 0.4701 0.00000
43 0.4946 0.00000
44 0.5166 0.00000
45 0.5387 0.00000
46 0.5838 0.00000
47 0.6384 0.00000
48 0.6498 0.00000
49 0.6947 0.00000
50 0.7093 0.00000
51 0.7321 0.00000
52 0.7877 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4264 1.00000
2 -24.7794 1.00000
3 -24.7193 1.00000
4 -18.8144 1.00000
5 -17.0744 1.00000
6 -16.6779 1.00000
7 -16.4334 1.00000
8 -14.2262 1.00000
9 -12.9073 1.00000
10 -11.7748 1.00000
11 -11.5709 1.00000
12 -11.4224 1.00000
13 -10.8611 1.00000
14 -10.7996 1.00000
15 -10.6557 1.00000
16 -10.4763 1.00000
17 -10.3781 1.00000
18 -10.2664 1.00000
19 -9.7136 1.00000
20 -8.3166 1.00000
21 -7.7178 1.00000
22 -7.4990 1.00000
23 -6.9427 1.00000
24 -6.8452 1.00000
25 -6.7666 1.00000
26 -6.6051 1.00014
27 -6.1868 0.99986
28 -1.6917 -0.00000
29 -0.5132 0.00000
30 -0.1934 0.00000
31 -0.1309 0.00000
32 0.0447 0.00000
33 0.0814 0.00000
34 0.1104 0.00000
35 0.2416 0.00000
36 0.2819 0.00000
37 0.2847 0.00000
38 0.3402 0.00000
39 0.4485 0.00000
40 0.4577 0.00000
41 0.4642 0.00000
42 0.4701 0.00000
43 0.4946 0.00000
44 0.5166 0.00000
45 0.5387 0.00000
46 0.5838 0.00000
47 0.6384 0.00000
48 0.6498 0.00000
49 0.6947 0.00000
50 0.7093 0.00000
51 0.7321 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
19.641 27.410 -0.005 0.008 0.000 -0.009 0.015 0.000
27.410 38.258 -0.007 0.011 0.000 -0.013 0.021 0.000
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.355 0.001 0.004 8.124 0.002
0.000 0.000 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.009 -0.013 8.123 0.004 -0.000 15.163 0.006 -0.001
0.015 0.021 0.004 8.124 0.002 0.006 15.166 0.003
0.000 0.000 -0.000 0.002 8.125 -0.001 0.003 15.168
pseudopotential strength for first ion, spin component: 2
19.641 27.410 -0.005 0.008 0.000 -0.009 0.015 0.000
27.410 38.258 -0.007 0.011 0.000 -0.013 0.021 0.000
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.355 0.001 0.004 8.124 0.002
0.000 0.000 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.009 -0.013 8.123 0.004 -0.000 15.163 0.006 -0.001
0.015 0.021 0.004 8.124 0.002 0.006 15.166 0.003
0.000 0.000 -0.000 0.002 8.125 -0.001 0.003 15.168
total augmentation occupancy for first ion, spin component: 1
11.468 -5.902 -0.730 1.111 -0.141 0.312 -0.471 0.063
-5.902 3.228 0.537 -0.828 0.098 -0.212 0.321 -0.042
-0.730 0.537 5.247 0.511 -0.000 -1.640 -0.268 0.004
1.111 -0.828 0.511 5.195 0.250 -0.268 -1.616 -0.123
-0.141 0.098 -0.000 0.250 5.605 0.004 -0.123 -1.808
0.312 -0.212 -1.640 -0.268 0.004 0.537 0.118 -0.003
-0.471 0.321 -0.268 -1.616 -0.123 0.118 0.524 0.052
0.063 -0.042 0.004 -0.123 -1.808 -0.003 0.052 0.610
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
------------------------ 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 1216.55657 2169.46384 1260.15725 18.83646 -246.99081 -230.02948
Hartree 1777.74109 2771.53852 2014.70814 -5.00995 -209.91756 -194.85379
E(xc) -215.65983 -215.46392 -215.52374 0.25373 -0.06251 0.02643
Local -3552.32995 -5512.05010 -3846.54077 -12.61927 457.12121 423.74784
n-local -87.74299 -93.61813 -95.56002 -1.69529 -1.92998 -1.90353
augment 13.56237 15.43242 15.52324 0.39900 0.38024 0.43789
Kinetic 843.48077 860.04677 863.41964 -0.14263 1.49671 2.64063
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4478235 -3.7064574 -2.8721102 0.0220509 0.0973027 0.0659914
in kB -0.4603354 -0.4948668 -0.3834692 0.0029441 0.0129913 0.0088108
external PRESSURE = -0.4462238 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
-----------------------------------------------------------------------------------------------
-.143E+02 -.259E+02 0.468E+02 0.141E+02 0.272E+02 -.491E+02 0.147E+00 -.123E+01 0.232E+01 0.604E-02 -.117E-01 -.252E-02
0.152E+02 -.880E+01 0.150E+03 -.159E+02 0.641E+01 -.148E+03 0.817E+00 0.253E+01 -.186E+01 0.495E-02 -.568E-02 -.127E-01
-.689E+02 -.190E+03 0.771E+02 0.690E+02 0.191E+03 -.773E+02 -.192E+00 -.515E+00 0.203E+00 0.218E-02 -.502E-02 -.136E-01
0.898E+02 0.210E+03 -.785E+02 -.918E+02 -.214E+03 0.825E+02 0.206E+01 0.483E+01 -.404E+01 0.433E-02 -.310E-02 -.953E-02
-.234E+03 0.509E+02 0.328E+02 0.240E+03 -.522E+02 -.355E+02 -.599E+01 0.130E+01 0.271E+01 -.391E-03 -.508E-02 0.327E-02
0.221E+03 -.103E+03 -.189E+02 -.227E+03 0.106E+03 0.175E+02 0.595E+01 -.216E+01 0.137E+01 -.205E-02 -.389E-02 0.601E-02
0.178E+02 0.137E+02 0.829E+02 -.195E+02 -.158E+02 -.881E+02 0.164E+01 0.205E+01 0.500E+01 0.132E-02 -.583E-03 -.130E-03
-.146E+02 -.557E+02 0.577E+02 0.152E+02 0.590E+02 -.623E+02 -.678E+00 -.336E+01 0.454E+01 0.354E-03 -.939E-03 -.121E-02
-.304E+02 -.592E+02 -.364E+02 0.321E+02 0.614E+02 0.413E+02 -.169E+01 -.223E+01 -.495E+01 0.134E-02 0.154E-03 -.459E-03
-.324E+02 0.775E+02 -.153E+02 0.364E+02 -.815E+02 0.159E+02 -.393E+01 0.394E+01 -.592E+00 0.490E-03 -.235E-03 -.116E-02
0.309E+02 0.169E+02 -.732E+02 -.321E+02 -.148E+02 0.783E+02 0.117E+01 -.210E+01 -.507E+01 0.597E-03 -.904E-03 -.306E-03
0.666E+02 0.555E+02 0.170E+02 -.713E+02 -.579E+02 -.191E+02 0.467E+01 0.241E+01 0.209E+01 0.113E-02 -.426E-03 -.994E-03
-.513E+02 0.691E+02 -.777E+01 0.527E+02 -.745E+02 0.863E+01 -.151E+01 0.534E+01 -.834E+00 -.167E-03 -.520E-03 -.154E-04
-.422E+02 0.167E+00 0.684E+02 0.420E+02 0.791E+00 -.738E+02 0.124E+00 -.968E+00 0.549E+01 -.164E-03 -.112E-02 -.325E-03
-.783E+02 -.320E+02 -.248E+02 0.823E+02 0.353E+02 0.270E+02 -.400E+01 -.332E+01 -.221E+01 -.370E-04 -.114E-02 0.119E-03
0.792E+02 0.300E+02 -.135E+02 -.830E+02 -.341E+02 0.141E+02 0.376E+01 0.406E+01 -.582E+00 -.125E-02 -.233E-02 0.742E-03
0.448E+02 -.631E+02 -.437E+02 -.462E+02 0.674E+02 0.471E+02 0.150E+01 -.432E+01 -.333E+01 -.661E-03 0.551E-03 0.161E-02
0.432E+02 -.401E+02 0.564E+02 -.434E+02 0.419E+02 -.616E+02 0.203E+00 -.178E+01 0.525E+01 -.865E-04 0.237E-05 -.251E-02
0.715E+02 0.155E+03 0.214E+03 -.736E+02 -.156E+03 -.248E+03 0.212E+01 0.912E+00 0.345E+02 -.365E-02 -.137E-01 -.949E-02
-.140E+03 0.952E+01 -.216E+03 0.136E+03 -.639E+01 0.250E+03 0.489E+01 -.305E+01 -.343E+02 0.215E-03 0.854E-02 0.371E-02
0.326E+02 -.108E+03 -.249E+03 -.164E+02 0.112E+03 0.281E+03 -.161E+02 -.386E+01 -.325E+02 0.129E-01 0.438E-02 0.101E-01
-----------------------------------------------------------------------------------------------
0.502E+01 0.157E+01 0.268E+02 0.711E-14 -.142E-13 -.227E-12 -.504E+01 -.152E+01 -.268E+02 0.274E-01 -.428E-01 -.295E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23908 10.34983 10.29068 -0.030287 0.028299 0.098400
6.45143 11.40188 8.77013 0.125662 0.136055 0.059488
6.97655 12.63896 8.83929 -0.062942 -0.176216 0.050542
5.11244 7.92483 10.70302 0.057779 0.071532 -0.089383
8.90016 9.82712 10.45141 -0.040407 0.010019 -0.037362
3.97126 11.54089 11.03196 -0.017089 -0.006151 -0.027341
6.13585 11.01114 7.79987 -0.010600 0.010516 -0.134717
7.10685 13.28488 7.96629 -0.028874 -0.035614 -0.060864
7.30370 13.06787 9.79349 -0.013064 -0.017735 -0.026992
5.88873 7.15128 10.81799 0.006653 0.010320 -0.004619
4.88506 8.34749 11.69541 -0.020134 -0.015062 0.016423
4.20399 7.45818 10.29606 -0.010282 -0.011663 -0.005297
9.19081 8.77773 10.61534 -0.055506 -0.033683 0.023209
8.85986 10.01718 9.36449 0.002678 -0.011371 0.037200
9.67790 10.47423 10.88218 0.007451 0.033774 0.047574
3.23134 10.73163 11.14770 0.006110 -0.026294 0.028995
3.68118 12.37960 11.68048 0.035976 -0.003070 0.046575
3.94194 11.88802 9.98295 0.004815 0.012328 0.052088
5.54937 8.93602 9.78400 -0.034367 -0.025751 -0.016696
7.65585 10.10624 11.09582 0.007702 0.083799 -0.011748
5.27844 11.10037 11.41243 0.068727 -0.034035 -0.045475
-----------------------------------------------------------------------------------
total drift: 0.000464 0.002362 -0.026577
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4945523049 eV
energy without entropy= -116.5062718549 energy(sigma->0) = -116.49845882
d Force = 0.3237286E-02[ 0.249E-02, 0.399E-02] d Energy = 0.3225740E-02 0.115E-04
d Force = 0.2421114E+01[ 0.244E+01, 0.241E+01] d Ewald = 0.2421124E+01-0.101E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003226 1 .order -0.003237 -0.003986 -0.002489
(g-gl).g = 0.139E-01 g.g = 0.114E-01 gl.gl = 0.153E-01
g(Force) = 0.114E-01 g(Stress)= 0.000E+00 ortho = 0.162E-03
gamma = 0.90341
trial = 0.34664
opt step = 0.92287 (harmonic = 0.92287) maximal distance =0.01919298
next E = -116.496632 (d E = -0.00531)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1422369E-02 (-0.2241245E+00)
number of electron 54.0000030 magnetization -0.0000000
augmentation part 2.4750862 magnetization -0.0000000
free energy = -0.116493127433E+03 energy without entropy= -0.116504889553E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3331681E-02 (-0.4641640E-02)
number of electron 54.0000030 magnetization -0.0000000
augmentation part 2.4769350 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9772
0.9772
free energy = -0.116496459114E+03 energy without entropy= -0.116508231179E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1546595E-03 (-0.1056929E-03)
number of electron 54.0000030 magnetization 0.0000000
augmentation part 2.4762856 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6466
0.9679 2.3253
free energy = -0.116496304455E+03 energy without entropy= -0.116508068805E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1416600E-03 (-0.1042618E-03)
number of electron 54.0000030 magnetization 0.0000000
augmentation part 2.4755502 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3740
2.3065 0.9077 0.9077
free energy = -0.116496446115E+03 energy without entropy= -0.116508207193E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.4709882E-05 (-0.2058507E-04)
number of electron 54.0000030 magnetization 0.0000000
augmentation part 2.4757665 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3673
2.4477 1.1086 1.1086 0.8044
free energy = -0.116496450824E+03 energy without entropy= -0.116508217591E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 6) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5640807E-05 (-0.4526237E-05)
number of electron 54.0000030 magnetization 0.0000000
augmentation part 2.4757665 magnetization -0.0000000
free energy = -0.116496456465E+03 energy without entropy= -0.116508226830E+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 -93.8185 2 -58.4872 3 -58.8981 4 -59.5533 5 -59.5529
6 -59.5018 7 -41.9884 8 -42.1299 9 -42.0317 10 -41.8021
11 -41.8523 12 -41.8460 13 -41.8012 14 -41.8813 15 -41.7980
16 -41.7570 17 -41.7569 18 -41.7754 19 -80.3189 20 -80.2819
21 -80.1928
E-fermi : -6.0262 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 -25.4306 1.00000
2 -24.7936 1.00000
3 -24.7147 1.00000
4 -18.8145 1.00000
5 -17.0717 1.00000
6 -16.6834 1.00000
7 -16.4131 1.00000
8 -14.2174 1.00000
9 -12.9072 1.00000
10 -11.7961 1.00000
11 -11.5542 1.00000
12 -11.4223 1.00000
13 -10.8629 1.00000
14 -10.8075 1.00000
15 -10.6474 1.00000
16 -10.4880 1.00000
17 -10.3746 1.00000
18 -10.2386 1.00000
19 -9.7174 1.00000
20 -8.3149 1.00000
21 -7.7213 1.00000
22 -7.4990 1.00000
23 -6.9428 1.00000
24 -6.8463 1.00000
25 -6.7673 1.00000
26 -6.5987 1.00020
27 -6.1943 0.99980
28 -1.6888 -0.00000
29 -0.5144 0.00000
30 -0.1908 0.00000
31 -0.1308 0.00000
32 0.0426 0.00000
33 0.0822 0.00000
34 0.1107 0.00000
35 0.2377 0.00000
36 0.2750 0.00000
37 0.2820 0.00000
38 0.3390 0.00000
39 0.4468 0.00000
40 0.4559 0.00000
41 0.4616 0.00000
42 0.4653 0.00000
43 0.4912 0.00000
44 0.5092 0.00000
45 0.5300 0.00000
46 0.5791 0.00000
47 0.6302 0.00000
48 0.6406 0.00000
49 0.6894 0.00000
50 0.7057 0.00000
51 0.7238 0.00000
52 0.7816 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4306 1.00000
2 -24.7936 1.00000
3 -24.7147 1.00000
4 -18.8145 1.00000
5 -17.0717 1.00000
6 -16.6834 1.00000
7 -16.4131 1.00000
8 -14.2174 1.00000
9 -12.9072 1.00000
10 -11.7961 1.00000
11 -11.5542 1.00000
12 -11.4223 1.00000
13 -10.8629 1.00000
14 -10.8075 1.00000
15 -10.6474 1.00000
16 -10.4880 1.00000
17 -10.3746 1.00000
18 -10.2386 1.00000
19 -9.7174 1.00000
20 -8.3149 1.00000
21 -7.7213 1.00000
22 -7.4990 1.00000
23 -6.9428 1.00000
24 -6.8463 1.00000
25 -6.7673 1.00000
26 -6.5987 1.00020
27 -6.1943 0.99980
28 -1.6888 -0.00000
29 -0.5144 0.00000
30 -0.1908 0.00000
31 -0.1308 0.00000
32 0.0426 0.00000
33 0.0822 0.00000
34 0.1107 0.00000
35 0.2377 0.00000
36 0.2750 0.00000
37 0.2820 0.00000
38 0.3390 0.00000
39 0.4468 0.00000
40 0.4559 0.00000
41 0.4615 0.00000
42 0.4653 0.00000
43 0.4912 0.00000
44 0.5092 0.00000
45 0.5300 0.00000
46 0.5791 0.00000
47 0.6302 0.00000
48 0.6406 0.00000
49 0.6894 0.00000
50 0.7057 0.00000
51 0.7238 0.00000
52 0.7816 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.642 27.411 -0.005 0.007 0.000 -0.010 0.014 0.000
27.411 38.259 -0.008 0.010 0.000 -0.014 0.019 0.000
-0.005 -0.008 4.354 0.002 -0.000 8.122 0.004 -0.000
0.007 0.010 0.002 4.355 0.001 0.004 8.124 0.002
0.000 0.000 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.010 -0.014 8.122 0.004 -0.000 15.163 0.006 -0.000
0.014 0.019 0.004 8.124 0.002 0.006 15.165 0.003
0.000 0.000 -0.000 0.002 8.125 -0.000 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.642 27.411 -0.005 0.007 0.000 -0.010 0.014 0.000
27.411 38.259 -0.008 0.010 0.000 -0.014 0.019 0.000
-0.005 -0.008 4.354 0.002 -0.000 8.122 0.004 -0.000
0.007 0.010 0.002 4.355 0.001 0.004 8.124 0.002
0.000 0.000 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.010 -0.014 8.122 0.004 -0.000 15.163 0.006 -0.000
0.014 0.019 0.004 8.124 0.002 0.006 15.165 0.003
0.000 0.000 -0.000 0.002 8.125 -0.000 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.392 -5.858 -0.756 1.105 -0.094 0.321 -0.468 0.044
-5.858 3.204 0.552 -0.823 0.071 -0.217 0.319 -0.031
-0.756 0.552 5.220 0.509 0.040 -1.630 -0.267 -0.012
1.105 -0.823 0.509 5.160 0.300 -0.267 -1.603 -0.142
-0.094 0.071 0.040 0.300 5.574 -0.012 -0.142 -1.796
0.321 -0.217 -1.630 -0.267 -0.012 0.534 0.118 0.003
-0.468 0.319 -0.267 -1.603 -0.142 0.118 0.519 0.059
0.044 -0.031 -0.012 -0.142 -1.796 0.003 0.059 0.606
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
------------------------ 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 1212.49672 2166.59234 1262.99502 20.93296 -244.14211 -227.90118
Hartree 1774.33071 2768.56227 2017.02695 -4.29153 -207.50842 -194.00665
E(xc) -215.61832 -215.41965 -215.47693 0.25288 -0.05865 0.02269
Local -3544.85225 -5506.12579 -3851.76448 -15.26314 451.85509 420.90560
n-local -87.74077 -93.60678 -95.55074 -1.62454 -1.90257 -1.80017
augment 13.55509 15.42946 15.52048 0.38887 0.36381 0.42301
Kinetic 843.33386 859.85680 863.13161 -0.31173 1.28914 2.55569
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5508024 -3.7672056 -3.1739444 0.0837672 -0.1037127 0.1989923
in kB -0.4740846 -0.5029776 -0.4237685 0.0111842 -0.0138472 0.0265684
external PRESSURE = -0.4669436 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
-----------------------------------------------------------------------------------------------
-.135E+02 -.254E+02 0.480E+02 0.134E+02 0.267E+02 -.501E+02 -.632E-01 -.111E+01 0.228E+01 0.505E-02 -.878E-02 -.163E-02
0.153E+02 -.811E+01 0.150E+03 -.160E+02 0.573E+01 -.148E+03 0.793E+00 0.242E+01 -.182E+01 0.703E-02 -.434E-02 -.112E-01
-.690E+02 -.190E+03 0.772E+02 0.691E+02 0.191E+03 -.773E+02 -.221E+00 -.567E+00 0.238E+00 0.388E-02 -.446E-02 -.128E-01
0.898E+02 0.210E+03 -.790E+02 -.918E+02 -.215E+03 0.830E+02 0.206E+01 0.483E+01 -.405E+01 0.355E-02 -.818E-02 -.519E-02
-.234E+03 0.519E+02 0.318E+02 0.240E+03 -.532E+02 -.344E+02 -.597E+01 0.135E+01 0.272E+01 0.595E-02 -.739E-02 -.547E-03
0.221E+03 -.103E+03 -.194E+02 -.227E+03 0.105E+03 0.180E+02 0.591E+01 -.205E+01 0.136E+01 0.340E-02 -.636E-02 0.658E-02
0.178E+02 0.140E+02 0.828E+02 -.195E+02 -.160E+02 -.879E+02 0.165E+01 0.207E+01 0.498E+01 0.147E-02 -.101E-02 -.778E-03
-.145E+02 -.556E+02 0.579E+02 0.152E+02 0.590E+02 -.625E+02 -.672E+00 -.336E+01 0.457E+01 0.551E-03 -.144E-02 -.812E-03
-.302E+02 -.591E+02 -.363E+02 0.318E+02 0.613E+02 0.412E+02 -.165E+01 -.219E+01 -.495E+01 0.131E-02 -.457E-03 -.130E-02
-.326E+02 0.775E+02 -.150E+02 0.366E+02 -.814E+02 0.156E+02 -.394E+01 0.392E+01 -.568E+00 0.322E-03 -.247E-04 -.123E-02
0.309E+02 0.171E+02 -.731E+02 -.321E+02 -.151E+02 0.782E+02 0.118E+01 -.206E+01 -.506E+01 0.899E-03 -.156E-02 -.855E-03
0.664E+02 0.557E+02 0.172E+02 -.710E+02 -.582E+02 -.193E+02 0.465E+01 0.243E+01 0.210E+01 0.181E-02 -.606E-03 -.670E-03
-.508E+02 0.692E+02 -.810E+01 0.523E+02 -.746E+02 0.898E+01 -.147E+01 0.533E+01 -.854E+00 0.433E-04 -.221E-03 -.265E-03
-.424E+02 0.249E+00 0.683E+02 0.423E+02 0.718E+00 -.739E+02 0.955E-01 -.974E+00 0.552E+01 0.493E-03 -.159E-02 0.186E-03
-.784E+02 -.317E+02 -.248E+02 0.824E+02 0.350E+02 0.271E+02 -.401E+01 -.330E+01 -.220E+01 0.228E-03 -.189E-02 -.392E-03
0.790E+02 0.302E+02 -.138E+02 -.827E+02 -.342E+02 0.145E+02 0.374E+01 0.406E+01 -.600E+00 0.260E-03 -.183E-02 0.856E-03
0.448E+02 -.627E+02 -.439E+02 -.462E+02 0.669E+02 0.472E+02 0.150E+01 -.427E+01 -.332E+01 0.119E-03 -.791E-03 0.101E-02
0.433E+02 -.402E+02 0.560E+02 -.436E+02 0.420E+02 -.611E+02 0.232E+00 -.180E+01 0.520E+01 0.458E-03 -.609E-03 -.116E-02
0.719E+02 0.154E+03 0.214E+03 -.743E+02 -.154E+03 -.248E+03 0.233E+01 0.777E+00 0.346E+02 -.293E-02 -.163E-01 -.654E-02
-.141E+03 0.761E+01 -.215E+03 0.136E+03 -.390E+01 0.250E+03 0.485E+01 -.368E+01 -.343E+02 0.286E-02 0.545E-02 -.225E-02
0.313E+02 -.109E+03 -.247E+03 -.146E+02 0.113E+03 0.280E+03 -.166E+02 -.413E+01 -.324E+02 0.861E-02 0.348E-02 0.544E-02
-----------------------------------------------------------------------------------------------
0.555E+01 0.235E+01 0.266E+02 0.568E-13 -.426E-13 0.000E+00 -.559E+01 -.229E+01 -.266E+02 0.454E-01 -.589E-01 -.336E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24044 10.34927 10.28549 -0.132517 0.194526 0.172374
6.45344 11.40288 8.76136 0.091246 0.029983 0.107925
6.97759 12.63973 8.83058 -0.069187 -0.195685 0.143264
5.11240 7.92628 10.69832 0.037088 -0.015404 -0.023995
8.89994 9.82640 10.45658 -0.050740 0.005395 0.051648
3.97189 11.53983 11.03896 -0.054955 0.100194 -0.015347
6.13702 11.00705 7.79291 0.001319 0.030890 -0.130786
7.10646 13.28278 7.95742 -0.011556 0.012223 -0.088411
7.29998 13.06628 9.78939 -0.015322 -0.017020 -0.092549
5.89167 7.15453 10.80946 -0.002232 0.012872 0.011637
4.88241 8.34315 11.69431 -0.007296 -0.020330 -0.032273
4.20711 7.45528 10.28907 -0.019161 -0.006765 0.003218
9.18385 8.77515 10.62453 -0.064753 -0.013034 0.018532
8.86499 10.01551 9.37166 -0.009429 -0.008384 -0.034053
9.68075 10.47022 10.88732 -0.004433 0.026739 0.056890
3.23383 10.72817 11.15814 0.031079 -0.016605 0.012795
3.67978 12.37815 11.69246 0.057240 -0.071290 -0.011041
3.93598 11.89281 9.98964 0.002434 -0.022346 0.110798
5.54522 8.93734 9.78239 0.010886 0.059159 -0.050316
7.65411 10.11686 11.09726 0.085581 0.033778 -0.047622
5.28296 11.10766 11.41372 0.124706 -0.118896 -0.162686
-----------------------------------------------------------------------------------
total drift: 0.003339 0.000367 -0.016780
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4964564653 eV
energy without entropy= -116.5082268300 energy(sigma->0) = -116.50037992
d Force = 0.1983840E-02[-0.169E-03, 0.414E-02] d Energy = 0.1904160E-02 0.797E-04
d Force = 0.4093425E+01[ 0.414E+01, 0.405E+01] d Ewald = 0.4093473E+01-0.484E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1762686E-02 (-0.9101267E-01)
number of electron 54.0000032 magnetization 0.0000000
augmentation part 2.4751639 magnetization -0.0000000
free energy = -0.116498213511E+03 energy without entropy= -0.116509983879E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1463401E-02 (-0.2012174E-02)
number of electron 54.0000032 magnetization 0.0000000
augmentation part 2.4764291 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9972
0.9972
free energy = -0.116499676912E+03 energy without entropy= -0.116511444361E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.4533736E-04 (-0.4851521E-04)
number of electron 54.0000032 magnetization 0.0000000
augmentation part 2.4760560 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6368
0.9819 2.2918
free energy = -0.116499631574E+03 energy without entropy= -0.116511396312E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.9888740E-04 (-0.3854016E-04)
number of electron 54.0000032 magnetization 0.0000000
augmentation part 2.4756067 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4522
2.2690 1.0438 1.0438
free energy = -0.116499730462E+03 energy without entropy= -0.116511493055E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.9327303E-05 (-0.7597239E-05)
number of electron 54.0000032 magnetization 0.0000000
augmentation part 2.4756067 magnetization 0.0000000
free energy = -0.116499739789E+03 energy without entropy= -0.116511502428E+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 -93.8172 2 -58.4804 3 -58.8879 4 -59.5557 5 -59.5506
6 -59.5147 7 -41.9536 8 -42.0924 9 -42.0323 10 -41.8045
11 -41.8463 12 -41.8405 13 -41.7945 14 -41.8783 15 -41.7876
16 -41.7600 17 -41.7699 18 -41.7931 19 -80.3206 20 -80.2766
21 -80.2039
E-fermi : -6.0310 XC(G=0): -0.2644 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4330 1.00000
2 -24.7974 1.00000
3 -24.7153 1.00000
4 -18.8262 1.00000
5 -17.0743 1.00000
6 -16.6815 1.00000
7 -16.4189 1.00000
8 -14.1906 1.00000
9 -12.9057 1.00000
10 -11.8004 1.00000
11 -11.5520 1.00000
12 -11.4198 1.00000
13 -10.8629 1.00000
14 -10.8065 1.00000
15 -10.6474 1.00000
16 -10.4889 1.00000
17 -10.3780 1.00000
18 -10.2369 1.00000
19 -9.7196 1.00000
20 -8.3032 1.00000
21 -7.7200 1.00000
22 -7.4990 1.00000
23 -6.9526 1.00000
24 -6.8406 1.00000
25 -6.7665 1.00000
26 -6.6055 1.00019
27 -6.1992 0.99981
28 -1.6621 -0.00000
29 -0.5169 0.00000
30 -0.1919 0.00000
31 -0.1334 0.00000
32 0.0445 0.00000
33 0.0843 0.00000
34 0.1043 0.00000
35 0.2404 0.00000
36 0.2799 0.00000
37 0.2857 0.00000
38 0.3431 0.00000
39 0.4452 0.00000
40 0.4572 0.00000
41 0.4626 0.00000
42 0.4697 0.00000
43 0.4967 0.00000
44 0.5128 0.00000
45 0.5374 0.00000
46 0.5846 0.00000
47 0.6316 0.00000
48 0.6508 0.00000
49 0.6915 0.00000
50 0.7113 0.00000
51 0.7239 0.00000
52 0.7842 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4330 1.00000
2 -24.7974 1.00000
3 -24.7153 1.00000
4 -18.8262 1.00000
5 -17.0743 1.00000
6 -16.6815 1.00000
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8 -14.1906 1.00000
9 -12.9057 1.00000
10 -11.8004 1.00000
11 -11.5520 1.00000
12 -11.4198 1.00000
13 -10.8629 1.00000
14 -10.8065 1.00000
15 -10.6474 1.00000
16 -10.4889 1.00000
17 -10.3780 1.00000
18 -10.2369 1.00000
19 -9.7196 1.00000
20 -8.3032 1.00000
21 -7.7200 1.00000
22 -7.4990 1.00000
23 -6.9526 1.00000
24 -6.8406 1.00000
25 -6.7665 1.00000
26 -6.6055 1.00019
27 -6.1992 0.99981
28 -1.6621 -0.00000
29 -0.5169 0.00000
30 -0.1919 0.00000
31 -0.1334 0.00000
32 0.0445 0.00000
33 0.0843 0.00000
34 0.1043 0.00000
35 0.2404 0.00000
36 0.2799 0.00000
37 0.2857 0.00000
38 0.3431 0.00000
39 0.4452 0.00000
40 0.4572 0.00000
41 0.4626 0.00000
42 0.4697 0.00000
43 0.4967 0.00000
44 0.5128 0.00000
45 0.5374 0.00000
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47 0.6316 0.00000
48 0.6507 0.00000
49 0.6914 0.00000
50 0.7113 0.00000
51 0.7239 0.00000
52 0.7842 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.642 27.411 -0.006 0.007 0.000 -0.011 0.014 0.000
27.411 38.259 -0.008 0.010 0.000 -0.015 0.019 0.000
-0.006 -0.008 4.354 0.002 -0.000 8.122 0.004 -0.000
0.007 0.010 0.002 4.355 0.001 0.004 8.124 0.002
0.000 0.000 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.011 -0.015 8.122 0.004 -0.000 15.163 0.007 -0.001
0.014 0.019 0.004 8.124 0.002 0.007 15.165 0.003
0.000 0.000 -0.000 0.002 8.125 -0.001 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.642 27.411 -0.006 0.007 0.000 -0.011 0.014 0.000
27.411 38.259 -0.008 0.010 0.000 -0.015 0.019 0.000
-0.006 -0.008 4.354 0.002 -0.000 8.122 0.004 -0.000
0.007 0.010 0.002 4.355 0.001 0.004 8.124 0.002
0.000 0.000 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.011 -0.015 8.122 0.004 -0.000 15.163 0.007 -0.001
0.014 0.019 0.004 8.124 0.002 0.007 15.165 0.003
0.000 0.000 -0.000 0.002 8.125 -0.001 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.391 -5.858 -0.721 1.141 -0.114 0.307 -0.482 0.052
-5.858 3.205 0.531 -0.844 0.083 -0.209 0.326 -0.035
-0.721 0.531 5.208 0.530 0.032 -1.627 -0.275 -0.009
1.141 -0.844 0.530 5.173 0.279 -0.274 -1.608 -0.134
-0.114 0.083 0.032 0.279 5.573 -0.009 -0.135 -1.796
0.307 -0.209 -1.627 -0.274 -0.009 0.532 0.121 0.002
-0.482 0.326 -0.275 -1.608 -0.135 0.121 0.521 0.056
0.052 -0.035 -0.009 -0.134 -1.796 0.002 0.056 0.606
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000
------------------------ 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 1210.89581 2166.07168 1264.50716 21.03036 -241.59458 -228.13163
Hartree 1773.20012 2767.51841 2018.53857 -4.07652 -206.16921 -193.50449
E(xc) -215.61320 -215.40839 -215.46990 0.25478 -0.05775 0.02326
Local -3542.19818 -5504.33903 -3854.97159 -15.56168 448.13530 420.52155
n-local -87.69776 -93.61056 -95.49071 -1.65795 -1.83219 -1.82666
augment 13.54870 15.42129 15.52008 0.39061 0.35100 0.42329
Kinetic 843.31511 859.79071 863.07337 -0.29276 1.12229 2.56625
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6052527 -3.6117387 -3.3488752 0.0868288 -0.0451355 0.0715576
in kB -0.4813545 -0.4822205 -0.4471243 0.0115929 -0.0060263 0.0095540
external PRESSURE = -0.4702331 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
-----------------------------------------------------------------------------------------------
-.134E+02 -.245E+02 0.487E+02 0.134E+02 0.259E+02 -.507E+02 0.151E-01 -.124E+01 0.211E+01 -.264E-02 -.421E-02 0.355E-02
0.155E+02 -.703E+01 0.150E+03 -.162E+02 0.446E+01 -.148E+03 0.727E+00 0.232E+01 -.184E+01 0.224E-02 0.815E-03 -.106E-02
-.692E+02 -.191E+03 0.776E+02 0.694E+02 0.192E+03 -.778E+02 -.194E+00 -.488E+00 0.180E+00 -.288E-02 -.810E-02 -.299E-02
0.896E+02 0.210E+03 -.790E+02 -.917E+02 -.215E+03 0.831E+02 0.203E+01 0.483E+01 -.403E+01 0.156E-02 -.125E-02 -.402E-02
-.234E+03 0.526E+02 0.314E+02 0.240E+03 -.540E+02 -.340E+02 -.595E+01 0.139E+01 0.270E+01 -.241E-02 -.473E-02 0.460E-02
0.221E+03 -.102E+03 -.201E+02 -.226E+03 0.104E+03 0.188E+02 0.594E+01 -.206E+01 0.135E+01 -.297E-02 -.130E-02 0.602E-02
0.178E+02 0.141E+02 0.826E+02 -.194E+02 -.161E+02 -.875E+02 0.163E+01 0.206E+01 0.492E+01 0.217E-03 -.158E-03 0.479E-03
-.145E+02 -.554E+02 0.578E+02 0.151E+02 0.587E+02 -.624E+02 -.662E+00 -.332E+01 0.453E+01 -.311E-03 -.725E-03 -.245E-03
-.301E+02 -.593E+02 -.363E+02 0.317E+02 0.615E+02 0.412E+02 -.164E+01 -.221E+01 -.496E+01 -.364E-03 -.658E-03 0.114E-03
-.328E+02 0.774E+02 -.149E+02 0.367E+02 -.814E+02 0.155E+02 -.395E+01 0.392E+01 -.558E+00 0.176E-03 -.199E-03 -.391E-03
0.309E+02 0.173E+02 -.730E+02 -.321E+02 -.152E+02 0.780E+02 0.119E+01 -.203E+01 -.506E+01 -.468E-04 0.455E-03 0.492E-03
0.662E+02 0.558E+02 0.172E+02 -.709E+02 -.583E+02 -.193E+02 0.463E+01 0.244E+01 0.210E+01 0.227E-03 -.315E-04 -.401E-03
-.506E+02 0.693E+02 -.829E+01 0.520E+02 -.747E+02 0.917E+01 -.145E+01 0.533E+01 -.862E+00 -.232E-03 -.107E-02 0.374E-03
-.426E+02 0.348E+00 0.683E+02 0.425E+02 0.613E+00 -.738E+02 0.759E-01 -.972E+00 0.552E+01 -.392E-03 -.871E-03 -.468E-03
-.784E+02 -.315E+02 -.248E+02 0.824E+02 0.347E+02 0.271E+02 -.401E+01 -.328E+01 -.219E+01 0.102E-03 -.621E-03 0.660E-03
0.787E+02 0.303E+02 -.141E+02 -.824E+02 -.343E+02 0.147E+02 0.372E+01 0.406E+01 -.613E+00 -.101E-02 -.807E-03 0.844E-03
0.447E+02 -.625E+02 -.441E+02 -.462E+02 0.667E+02 0.474E+02 0.150E+01 -.426E+01 -.334E+01 -.891E-03 -.149E-04 0.827E-03
0.435E+02 -.403E+02 0.559E+02 -.437E+02 0.421E+02 -.610E+02 0.247E+00 -.182E+01 0.521E+01 -.661E-03 0.919E-04 -.529E-03
0.722E+02 0.153E+03 0.214E+03 -.745E+02 -.153E+03 -.248E+03 0.238E+01 0.650E+00 0.346E+02 -.783E-02 -.476E-02 -.390E-02
-.140E+03 0.644E+01 -.215E+03 0.136E+03 -.237E+01 0.249E+03 0.492E+01 -.406E+01 -.343E+02 -.244E-02 0.794E-02 0.486E-02
0.316E+02 -.109E+03 -.247E+03 -.150E+02 0.114E+03 0.279E+03 -.166E+02 -.432E+01 -.323E+02 0.132E-01 -.434E-02 0.105E-02
-----------------------------------------------------------------------------------------------
0.545E+01 0.308E+01 0.267E+02 0.213E-13 0.853E-13 -.114E-12 -.544E+01 -.304E+01 -.268E+02 -.733E-02 -.245E-01 0.987E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23934 10.35177 10.28482 -0.067688 0.150187 0.085479
6.45601 11.40393 8.75756 -0.051730 -0.240044 0.031772
6.97721 12.63734 8.82734 0.017013 0.060527 0.028530
5.11291 7.92695 10.69508 0.000117 -0.036678 0.003609
8.89907 9.82603 10.46051 -0.010560 0.013841 0.053076
3.97147 11.54065 11.04303 -0.014925 0.046757 0.020356
6.13776 11.00499 7.78673 0.041209 0.073941 -0.025447
7.10605 13.28167 7.95068 -0.017559 -0.045291 0.008110
7.29747 13.06506 9.78552 -0.003573 -0.003502 -0.074478
5.89344 7.15672 10.80440 0.007078 0.004279 0.019139
4.88067 8.34020 11.69317 0.003710 -0.023841 -0.061181
4.20874 7.45340 10.28483 -0.009114 0.000641 0.010658
9.17863 8.77338 10.63044 -0.066973 0.002846 0.016618
8.86800 10.01436 9.37557 -0.011348 -0.012474 -0.044317
9.68244 10.46815 10.89130 -0.019881 0.006428 0.051757
3.23582 10.72581 11.16474 0.058847 0.007592 0.002210
3.67976 12.37621 11.69966 0.064513 -0.066162 -0.006392
3.93235 11.89542 9.99536 -0.002313 -0.020552 0.091960
5.54282 8.93901 9.78067 0.042045 0.117436 -0.042484
7.65430 10.12387 11.09745 0.049382 0.021986 -0.049499
5.28756 11.11039 11.41213 -0.008248 -0.057916 -0.119477
-----------------------------------------------------------------------------------
total drift: -0.003908 0.008723 -0.018517
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.4997397890 eV
energy without entropy= -116.5115024282 energy(sigma->0) = -116.50366067
d Force = 0.3227366E-02[ 0.169E-02, 0.477E-02] d Energy = 0.3283324E-02-0.560E-04
d Force = 0.6093958E+00[ 0.623E+00, 0.596E+00] d Ewald = 0.6094025E+00-0.677E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003283 1 .order -0.003227 -0.004769 -0.001685
(g-gl).g = 0.133E-01 g.g = 0.161E-01 gl.gl = 0.114E-01
g(Force) = 0.161E-01 g(Stress)= 0.000E+00 ortho =-0.294E-03
gamma = 1.16750
trial = 0.30286
opt step = 0.44553 (harmonic = 0.46838) maximal distance =0.01058053
next E = -116.500143 (d E = -0.00369)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1412211E-03 (-0.2019564E-01)
number of electron 54.0000031 magnetization 0.0000000
augmentation part 2.4755051 magnetization 0.0000000
free energy = -0.116499871683E+03 energy without entropy= -0.116511634747E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3280908E-03 (-0.4486518E-03)
number of electron 54.0000031 magnetization 0.0000000
augmentation part 2.4760733 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0023
1.0023
free energy = -0.116500199774E+03 energy without entropy= -0.116511961400E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.8142840E-05 (-0.1063222E-04)
number of electron 54.0000031 magnetization 0.0000000
augmentation part 2.4758833 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6375
0.9815 2.2934
free energy = -0.116500191631E+03 energy without entropy= -0.116511951673E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2357238E-04 (-0.8343840E-05)
number of electron 54.0000031 magnetization 0.0000000
augmentation part 2.4756805 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4568
2.2724 1.0490 1.0490
free energy = -0.116500215203E+03 energy without entropy= -0.116511973785E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3548120E-05 (-0.1652554E-05)
number of electron 54.0000031 magnetization 0.0000000
augmentation part 2.4756805 magnetization 0.0000000
free energy = -0.116500218751E+03 energy without entropy= -0.116511977217E+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 -93.8169 2 -58.4774 3 -58.8828 4 -59.5565 5 -59.5480
6 -59.5213 7 -41.9360 8 -42.0732 9 -42.0314 10 -41.8059
11 -41.8435 12 -41.8380 13 -41.7903 14 -41.8752 15 -41.7812
16 -41.7638 17 -41.7787 18 -41.8036 19 -80.3226 20 -80.2746
21 -80.2102
E-fermi : -6.0336 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 -25.4345 1.00000
2 -24.7993 1.00000
3 -24.7163 1.00000
4 -18.8315 1.00000
5 -17.0758 1.00000
6 -16.6808 1.00000
7 -16.4221 1.00000
8 -14.1772 1.00000
9 -12.9048 1.00000
10 -11.8025 1.00000
11 -11.5513 1.00000
12 -11.4184 1.00000
13 -10.8633 1.00000
14 -10.8057 1.00000
15 -10.6474 1.00000
16 -10.4889 1.00000
17 -10.3806 1.00000
18 -10.2366 1.00000
19 -9.7202 1.00000
20 -8.2977 1.00000
21 -7.7197 1.00000
22 -7.4992 1.00000
23 -6.9569 1.00000
24 -6.8386 1.00000
25 -6.7659 1.00000
26 -6.6092 1.00018
27 -6.2018 0.99982
28 -1.6489 -0.00000
29 -0.5176 0.00000
30 -0.1918 0.00000
31 -0.1342 0.00000
32 0.0449 0.00000
33 0.0859 0.00000
34 0.1023 0.00000
35 0.2408 0.00000
36 0.2829 0.00000
37 0.2924 0.00000
38 0.3447 0.00000
39 0.4455 0.00000
40 0.4582 0.00000
41 0.4657 0.00000
42 0.4698 0.00000
43 0.4962 0.00000
44 0.5146 0.00000
45 0.5451 0.00000
46 0.5878 0.00000
47 0.6379 0.00000
48 0.6606 0.00000
49 0.6946 0.00000
50 0.7167 0.00000
51 0.7238 0.00000
52 0.7885 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4345 1.00000
2 -24.7993 1.00000
3 -24.7163 1.00000
4 -18.8315 1.00000
5 -17.0758 1.00000
6 -16.6808 1.00000
7 -16.4221 1.00000
8 -14.1772 1.00000
9 -12.9048 1.00000
10 -11.8025 1.00000
11 -11.5513 1.00000
12 -11.4184 1.00000
13 -10.8633 1.00000
14 -10.8057 1.00000
15 -10.6474 1.00000
16 -10.4889 1.00000
17 -10.3806 1.00000
18 -10.2366 1.00000
19 -9.7202 1.00000
20 -8.2977 1.00000
21 -7.7197 1.00000
22 -7.4992 1.00000
23 -6.9569 1.00000
24 -6.8386 1.00000
25 -6.7659 1.00000
26 -6.6092 1.00018
27 -6.2018 0.99982
28 -1.6489 -0.00000
29 -0.5175 0.00000
30 -0.1918 0.00000
31 -0.1342 0.00000
32 0.0449 0.00000
33 0.0859 0.00000
34 0.1023 0.00000
35 0.2408 0.00000
36 0.2829 0.00000
37 0.2924 0.00000
38 0.3447 0.00000
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40 0.4582 0.00000
41 0.4657 0.00000
42 0.4698 0.00000
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47 0.6379 0.00000
48 0.6606 0.00000
49 0.6946 0.00000
50 0.7167 0.00000
51 0.7238 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
19.642 27.411 -0.006 0.007 -0.000 -0.011 0.014 -0.000
27.411 38.259 -0.008 0.010 -0.000 -0.015 0.020 -0.000
-0.006 -0.008 4.354 0.002 -0.000 8.122 0.004 -0.000
0.007 0.010 0.002 4.354 0.001 0.004 8.124 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.011 -0.015 8.122 0.004 -0.000 15.163 0.007 -0.001
0.014 0.020 0.004 8.124 0.002 0.007 15.165 0.003
-0.000 -0.000 -0.000 0.002 8.125 -0.001 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.642 27.411 -0.006 0.007 -0.000 -0.011 0.014 -0.000
27.411 38.259 -0.008 0.010 -0.000 -0.015 0.020 -0.000
-0.006 -0.008 4.354 0.002 -0.000 8.122 0.004 -0.000
0.007 0.010 0.002 4.354 0.001 0.004 8.124 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.011 -0.015 8.122 0.004 -0.000 15.163 0.007 -0.001
0.014 0.020 0.004 8.124 0.002 0.007 15.165 0.003
-0.000 -0.000 -0.000 0.002 8.125 -0.001 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.396 -5.862 -0.702 1.162 -0.124 0.299 -0.490 0.056
-5.862 3.207 0.519 -0.856 0.089 -0.204 0.331 -0.038
-0.702 0.519 5.203 0.542 0.028 -1.625 -0.279 -0.007
1.162 -0.856 0.542 5.180 0.268 -0.279 -1.611 -0.131
-0.124 0.089 0.028 0.268 5.573 -0.008 -0.131 -1.796
0.299 -0.204 -1.625 -0.279 -0.008 0.532 0.122 0.001
-0.490 0.331 -0.279 -1.611 -0.131 0.122 0.522 0.055
0.056 -0.038 -0.007 -0.131 -1.796 0.001 0.055 0.606
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
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0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
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0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
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0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
------------------------ 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 1210.12504 2165.83145 1265.22199 21.07722 -240.39854 -228.23626
Hartree 1772.67181 2767.03580 2019.25986 -3.97765 -205.53721 -193.26730
E(xc) -215.61039 -215.40275 -215.46620 0.25566 -0.05738 0.02358
Local -3540.93021 -5503.50159 -3856.48443 -15.70032 446.38549 420.33682
n-local -87.68404 -93.61156 -95.46549 -1.67275 -1.80015 -1.84143
augment 13.54754 15.41916 15.52177 0.39141 0.34509 0.42335
Kinetic 843.31333 859.76352 863.05565 -0.28302 1.04313 2.57292
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6227738 -3.5218199 -3.4127118 0.0905401 -0.0195654 0.0116857
in kB -0.4836938 -0.4702150 -0.4556475 0.0120884 -0.0026123 0.0015602
external PRESSURE = -0.4698521 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
-----------------------------------------------------------------------------------------------
-.134E+02 -.241E+02 0.490E+02 0.133E+02 0.256E+02 -.510E+02 0.567E-01 -.131E+01 0.203E+01 -.281E-02 -.190E-02 0.259E-02
0.155E+02 -.651E+01 0.150E+03 -.163E+02 0.386E+01 -.149E+03 0.697E+00 0.228E+01 -.185E+01 -.109E-03 0.492E-03 0.279E-03
-.693E+02 -.191E+03 0.778E+02 0.696E+02 0.192E+03 -.780E+02 -.183E+00 -.452E+00 0.152E+00 -.258E-02 -.398E-02 -.839E-03
0.896E+02 0.210E+03 -.790E+02 -.916E+02 -.215E+03 0.831E+02 0.202E+01 0.483E+01 -.402E+01 0.111E-04 -.515E-04 -.157E-02
-.234E+03 0.530E+02 0.311E+02 0.240E+03 -.544E+02 -.338E+02 -.594E+01 0.141E+01 0.269E+01 -.193E-02 -.242E-02 0.273E-02
0.220E+03 -.102E+03 -.205E+02 -.226E+03 0.104E+03 0.192E+02 0.595E+01 -.206E+01 0.135E+01 -.277E-02 -.215E-03 0.369E-02
0.178E+02 0.141E+02 0.825E+02 -.194E+02 -.161E+02 -.873E+02 0.163E+01 0.206E+01 0.490E+01 -.164E-03 -.850E-04 0.335E-03
-.144E+02 -.554E+02 0.578E+02 0.151E+02 0.586E+02 -.623E+02 -.657E+00 -.330E+01 0.451E+01 -.378E-03 -.344E-03 -.463E-04
-.301E+02 -.593E+02 -.363E+02 0.317E+02 0.615E+02 0.412E+02 -.164E+01 -.221E+01 -.496E+01 -.510E-03 -.335E-03 0.236E-03
-.328E+02 0.774E+02 -.148E+02 0.368E+02 -.813E+02 0.154E+02 -.396E+01 0.392E+01 -.554E+00 -.884E-04 -.491E-04 -.109E-03
0.310E+02 0.173E+02 -.730E+02 -.321E+02 -.153E+02 0.780E+02 0.119E+01 -.202E+01 -.505E+01 -.237E-03 0.393E-03 0.327E-03
0.662E+02 0.559E+02 0.173E+02 -.708E+02 -.583E+02 -.194E+02 0.462E+01 0.244E+01 0.210E+01 -.434E-05 0.128E-03 -.884E-04
-.505E+02 0.694E+02 -.838E+01 0.518E+02 -.747E+02 0.926E+01 -.144E+01 0.533E+01 -.866E+00 -.217E-03 -.674E-03 0.305E-03
-.426E+02 0.394E+00 0.682E+02 0.426E+02 0.563E+00 -.738E+02 0.665E-01 -.971E+00 0.552E+01 -.314E-03 -.461E-03 -.189E-03
-.784E+02 -.314E+02 -.248E+02 0.824E+02 0.346E+02 0.271E+02 -.401E+01 -.327E+01 -.219E+01 -.198E-04 -.314E-03 0.453E-03
0.786E+02 0.303E+02 -.142E+02 -.823E+02 -.344E+02 0.148E+02 0.371E+01 0.406E+01 -.618E+00 -.654E-03 -.225E-03 0.574E-03
0.447E+02 -.624E+02 -.442E+02 -.461E+02 0.666E+02 0.476E+02 0.150E+01 -.426E+01 -.335E+01 -.649E-03 -.425E-04 0.501E-03
0.435E+02 -.403E+02 0.559E+02 -.438E+02 0.421E+02 -.610E+02 0.254E+00 -.182E+01 0.522E+01 -.633E-03 0.950E-04 0.392E-04
0.723E+02 0.152E+03 0.214E+03 -.747E+02 -.153E+03 -.248E+03 0.240E+01 0.591E+00 0.347E+02 -.544E-02 -.212E-02 -.648E-03
-.140E+03 0.590E+01 -.215E+03 0.135E+03 -.165E+01 0.249E+03 0.495E+01 -.424E+01 -.343E+02 -.344E-02 0.361E-02 0.342E-02
0.317E+02 -.110E+03 -.247E+03 -.152E+02 0.114E+03 0.279E+03 -.166E+02 -.441E+01 -.323E+02 0.409E-02 -.147E-02 0.184E-02
-----------------------------------------------------------------------------------------------
0.539E+01 0.342E+01 0.268E+02 0.142E-13 0.995E-13 0.568E-13 -.538E+01 -.340E+01 -.268E+02 -.188E-01 -.998E-02 0.138E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23882 10.35295 10.28451 -0.030946 0.130131 0.043921
6.45721 11.40443 8.75577 -0.117720 -0.366180 -0.004491
6.97704 12.63621 8.82581 0.055923 0.180817 -0.025235
5.11315 7.92727 10.69356 -0.016515 -0.048979 0.015295
8.89866 9.82586 10.46236 0.007652 0.016750 0.053695
3.97128 11.54103 11.04495 0.003871 0.021579 0.038216
6.13810 11.00403 7.78382 0.059928 0.094415 0.023819
7.10585 13.28115 7.94751 -0.020355 -0.071690 0.052633
7.29629 13.06449 9.78369 0.001854 0.003032 -0.065784
5.89427 7.15775 10.80201 0.011647 0.000161 0.022634
4.87985 8.33881 11.69263 0.008680 -0.025045 -0.074170
4.20951 7.45252 10.28283 -0.004759 0.004162 0.013953
9.17617 8.77255 10.63322 -0.068305 0.010252 0.015896
8.86942 10.01382 9.37740 -0.012579 -0.014182 -0.049647
9.68323 10.46718 10.89318 -0.027206 -0.002643 0.049709
3.23675 10.72470 11.16785 0.070945 0.018716 -0.002773
3.67975 12.37530 11.70305 0.067670 -0.063056 -0.003927
3.93064 11.89665 9.99806 -0.004800 -0.019125 0.082132
5.54170 8.93980 9.77986 0.056464 0.144472 -0.036431
7.65439 10.12717 11.09754 0.031347 0.016021 -0.050245
5.28973 11.11168 11.41138 -0.072798 -0.029608 -0.099201
-----------------------------------------------------------------------------------
total drift: -0.004287 0.008775 -0.019848
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5002187512 eV
energy without entropy= -116.5119772170 energy(sigma->0) = -116.50413824
d Force = 0.4507163E-03[ 0.107E-03, 0.794E-03] d Energy = 0.4789622E-03-0.282E-04
d Force = 0.2962485E+00[ 0.299E+00, 0.293E+00] d Ewald = 0.2962492E+00-0.739E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1969681E-02 (-0.9479115E-01)
number of electron 54.0000027 magnetization 0.0000000
augmentation part 2.4755546 magnetization 0.0000000
free energy = -0.116502184885E+03 energy without entropy= -0.116513903351E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1599462E-02 (-0.2133555E-02)
number of electron 54.0000027 magnetization 0.0000000
augmentation part 2.4763384 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0029
1.0029
free energy = -0.116503784346E+03 energy without entropy= -0.116515501122E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.9246307E-04 (-0.5652836E-04)
number of electron 54.0000027 magnetization 0.0000000
augmentation part 2.4760406 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5820
0.9758 2.1881
free energy = -0.116503691883E+03 energy without entropy= -0.116515409099E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5212903E-04 (-0.3586152E-04)
number of electron 54.0000027 magnetization 0.0000000
augmentation part 2.4758237 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4860
2.2625 1.0978 1.0978
free energy = -0.116503744012E+03 energy without entropy= -0.116515459616E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 5) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.4494201E-05 (-0.7853523E-05)
number of electron 54.0000027 magnetization 0.0000000
augmentation part 2.4758237 magnetization -0.0000000
free energy = -0.116503748506E+03 energy without entropy= -0.116515461980E+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 -93.8057 2 -58.4748 3 -58.8834 4 -59.5550 5 -59.5393
6 -59.5328 7 -41.9343 8 -42.0748 9 -42.0556 10 -41.8116
11 -41.8489 12 -41.8389 13 -41.7788 14 -41.8495 15 -41.7702
16 -41.7755 17 -41.8096 18 -41.8301 19 -80.3075 20 -80.2661
21 -80.2318
E-fermi : -6.0333 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 -25.4331 1.00000
2 -24.7892 1.00000
3 -24.7256 1.00000
4 -18.8067 1.00000
5 -17.0811 1.00000
6 -16.6812 1.00000
7 -16.4305 1.00000
8 -14.1801 1.00000
9 -12.9058 1.00000
10 -11.7957 1.00000
11 -11.5561 1.00000
12 -11.4220 1.00000
13 -10.8611 1.00000
14 -10.7964 1.00000
15 -10.6531 1.00000
16 -10.4848 1.00000
17 -10.3875 1.00000
18 -10.2463 1.00000
19 -9.6968 1.00000
20 -8.3068 1.00000
21 -7.7276 1.00000
22 -7.4960 1.00000
23 -6.9399 1.00000
24 -6.8415 1.00000
25 -6.7600 1.00000
26 -6.6222 1.00013
27 -6.2016 0.99987
28 -1.6652 -0.00000
29 -0.5202 0.00000
30 -0.1913 0.00000
31 -0.1416 0.00000
32 0.0410 0.00000
33 0.0884 0.00000
34 0.0962 0.00000
35 0.2375 0.00000
36 0.2803 0.00000
37 0.2927 0.00000
38 0.3413 0.00000
39 0.4386 0.00000
40 0.4539 0.00000
41 0.4578 0.00000
42 0.4688 0.00000
43 0.4925 0.00000
44 0.5098 0.00000
45 0.5450 0.00000
46 0.5832 0.00000
47 0.6402 0.00000
48 0.6602 0.00000
49 0.6931 0.00000
50 0.7077 0.00000
51 0.7259 0.00000
52 0.7861 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4331 1.00000
2 -24.7892 1.00000
3 -24.7256 1.00000
4 -18.8067 1.00000
5 -17.0811 1.00000
6 -16.6812 1.00000
7 -16.4305 1.00000
8 -14.1801 1.00000
9 -12.9058 1.00000
10 -11.7957 1.00000
11 -11.5561 1.00000
12 -11.4220 1.00000
13 -10.8611 1.00000
14 -10.7964 1.00000
15 -10.6531 1.00000
16 -10.4848 1.00000
17 -10.3875 1.00000
18 -10.2463 1.00000
19 -9.6968 1.00000
20 -8.3068 1.00000
21 -7.7276 1.00000
22 -7.4960 1.00000
23 -6.9399 1.00000
24 -6.8415 1.00000
25 -6.7600 1.00000
26 -6.6222 1.00013
27 -6.2016 0.99987
28 -1.6652 -0.00000
29 -0.5202 0.00000
30 -0.1913 0.00000
31 -0.1416 0.00000
32 0.0410 0.00000
33 0.0884 0.00000
34 0.0962 0.00000
35 0.2375 0.00000
36 0.2803 0.00000
37 0.2927 0.00000
38 0.3413 0.00000
39 0.4386 0.00000
40 0.4539 0.00000
41 0.4578 0.00000
42 0.4688 0.00000
43 0.4925 0.00000
44 0.5098 0.00000
45 0.5450 0.00000
46 0.5832 0.00000
47 0.6402 0.00000
48 0.6602 0.00000
49 0.6932 0.00000
50 0.7077 0.00000
51 0.7259 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
19.641 27.410 -0.005 0.008 -0.000 -0.010 0.015 -0.000
27.410 38.257 -0.007 0.011 -0.000 -0.014 0.020 -0.000
-0.005 -0.007 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.355 0.001 0.004 8.124 0.001
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.001 8.125
-0.010 -0.014 8.122 0.004 -0.000 15.163 0.007 -0.001
0.015 0.020 0.004 8.124 0.001 0.007 15.165 0.003
-0.000 -0.000 -0.000 0.001 8.125 -0.001 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.641 27.410 -0.005 0.008 -0.000 -0.010 0.015 -0.000
27.410 38.257 -0.007 0.011 -0.000 -0.014 0.020 -0.000
-0.005 -0.007 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.355 0.001 0.004 8.124 0.001
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.001 8.125
-0.010 -0.014 8.122 0.004 -0.000 15.163 0.007 -0.001
0.015 0.020 0.004 8.124 0.001 0.007 15.165 0.003
-0.000 -0.000 -0.000 0.001 8.125 -0.001 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.444 -5.890 -0.653 1.190 -0.161 0.280 -0.501 0.070
-5.890 3.223 0.489 -0.874 0.110 -0.192 0.338 -0.046
-0.653 0.489 5.205 0.564 0.012 -1.626 -0.288 -0.001
1.190 -0.874 0.564 5.225 0.232 -0.287 -1.627 -0.117
-0.161 0.110 0.012 0.232 5.587 -0.001 -0.117 -1.801
0.280 -0.192 -1.626 -0.287 -0.001 0.532 0.126 -0.001
-0.501 0.338 -0.288 -1.627 -0.117 0.126 0.528 0.050
0.070 -0.046 -0.001 -0.117 -1.801 -0.001 0.050 0.608
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1209.67268 2163.95339 1267.58355 19.49900 -237.65592 -228.80427
Hartree 1772.27646 2766.04631 2020.76764 -4.12969 -204.12195 -192.86829
E(xc) -215.61275 -215.40509 -215.47211 0.25427 -0.05680 0.02542
Local -3540.04052 -5500.80307 -3860.27441 -14.28532 442.40744 420.37437
n-local -87.66531 -93.63463 -95.41784 -1.72496 -1.74704 -1.91328
augment 13.55118 15.42589 15.53492 0.39995 0.33606 0.42840
Kinetic 843.25822 859.76376 863.08962 -0.14874 0.94688 2.64498
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6158906 -3.7092914 -3.2444840 -0.1355039 0.1086716 -0.1126593
in kB -0.4827748 -0.4952452 -0.4331866 -0.0180918 0.0145093 -0.0150417
external PRESSURE = -0.4704022 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
-----------------------------------------------------------------------------------------------
-.137E+02 -.236E+02 0.491E+02 0.136E+02 0.251E+02 -.512E+02 0.241E+00 -.146E+01 0.197E+01 -.802E-02 -.189E-02 0.459E-02
0.149E+02 -.667E+01 0.151E+03 -.157E+02 0.416E+01 -.149E+03 0.723E+00 0.245E+01 -.187E+01 -.487E-02 -.434E-02 -.194E-03
-.689E+02 -.191E+03 0.781E+02 0.691E+02 0.191E+03 -.784E+02 -.216E+00 -.542E+00 0.113E+00 -.233E-02 0.372E-02 -.124E-02
0.892E+02 0.210E+03 -.785E+02 -.912E+02 -.214E+03 0.825E+02 0.199E+01 0.483E+01 -.400E+01 -.181E-02 0.550E-03 -.276E-03
-.234E+03 0.538E+02 0.308E+02 0.240E+03 -.552E+02 -.334E+02 -.594E+01 0.145E+01 0.264E+01 -.292E-02 -.281E-02 0.665E-02
0.220E+03 -.102E+03 -.214E+02 -.226E+03 0.104E+03 0.201E+02 0.600E+01 -.210E+01 0.133E+01 -.700E-02 0.200E-02 0.768E-02
0.177E+02 0.140E+02 0.825E+02 -.193E+02 -.160E+02 -.874E+02 0.163E+01 0.204E+01 0.492E+01 -.841E-03 -.797E-04 0.280E-03
-.144E+02 -.552E+02 0.579E+02 0.150E+02 0.584E+02 -.624E+02 -.649E+00 -.329E+01 0.453E+01 -.509E-03 0.815E-03 -.253E-03
-.300E+02 -.594E+02 -.363E+02 0.316E+02 0.616E+02 0.413E+02 -.164E+01 -.222E+01 -.500E+01 -.764E-03 0.957E-03 0.107E-02
-.330E+02 0.774E+02 -.147E+02 0.370E+02 -.813E+02 0.153E+02 -.397E+01 0.392E+01 -.546E+00 -.332E-03 -.472E-03 0.414E-03
0.310E+02 0.174E+02 -.730E+02 -.322E+02 -.155E+02 0.779E+02 0.120E+01 -.200E+01 -.506E+01 -.843E-03 0.107E-02 0.142E-02
0.660E+02 0.560E+02 0.174E+02 -.707E+02 -.584E+02 -.195E+02 0.462E+01 0.245E+01 0.211E+01 -.792E-03 -.654E-05 0.195E-03
-.502E+02 0.695E+02 -.854E+01 0.515E+02 -.749E+02 0.942E+01 -.141E+01 0.533E+01 -.870E+00 -.226E-03 -.118E-02 0.981E-03
-.428E+02 0.532E+00 0.681E+02 0.428E+02 0.406E+00 -.737E+02 0.515E-01 -.960E+00 0.550E+01 -.550E-03 -.276E-03 -.506E-03
-.785E+02 -.312E+02 -.249E+02 0.825E+02 0.344E+02 0.271E+02 -.402E+01 -.326E+01 -.219E+01 0.211E-03 0.172E-03 0.132E-02
0.785E+02 0.305E+02 -.144E+02 -.821E+02 -.345E+02 0.151E+02 0.369E+01 0.408E+01 -.627E+00 -.665E-03 0.876E-03 0.121E-02
0.447E+02 -.623E+02 -.445E+02 -.462E+02 0.666E+02 0.480E+02 0.150E+01 -.427E+01 -.338E+01 -.927E-03 -.568E-03 0.405E-03
0.437E+02 -.405E+02 0.558E+02 -.440E+02 0.423E+02 -.610E+02 0.269E+00 -.184E+01 0.524E+01 -.128E-02 0.274E-03 0.138E-02
0.728E+02 0.152E+03 0.213E+03 -.752E+02 -.153E+03 -.248E+03 0.243E+01 0.501E+00 0.346E+02 -.880E-02 0.984E-02 -.205E-02
-.140E+03 0.469E+01 -.215E+03 0.135E+03 -.136E+00 0.249E+03 0.506E+01 -.454E+01 -.341E+02 -.691E-02 0.932E-02 0.711E-02
0.320E+02 -.111E+03 -.246E+03 -.156E+02 0.115E+03 0.278E+03 -.166E+02 -.450E+01 -.322E+02 -.127E-02 0.416E-03 -.114E-02
-----------------------------------------------------------------------------------------------
0.505E+01 0.394E+01 0.268E+02 0.853E-13 -.853E-13 -.227E-12 -.500E+01 -.394E+01 -.269E+02 -.515E-01 0.184E-01 0.290E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23729 10.35738 10.28458 0.077989 0.006208 -0.046231
6.45775 11.39956 8.75212 -0.019312 -0.061542 -0.001448
6.97758 12.63685 8.82235 -0.072521 -0.105308 -0.110272
5.11337 7.92711 10.69076 -0.010161 -0.005695 -0.024066
8.89796 9.82579 10.46692 0.031768 0.021827 -0.014891
3.97095 11.54214 11.04940 0.041008 -0.056483 0.043565
6.13975 11.00360 7.77839 0.057402 0.070974 0.029396
7.10514 13.27896 7.94201 -0.014247 -0.063601 0.059301
7.29396 13.06338 9.77900 0.027751 0.041489 -0.003036
5.89612 7.15980 10.79761 0.022808 -0.008845 0.023392
4.87836 8.33563 11.69037 0.011217 -0.017069 -0.070121
4.21097 7.45082 10.27906 -0.002369 0.007947 0.008575
9.17017 8.77105 10.63904 -0.063419 0.016959 0.018022
8.87205 10.01251 9.38028 -0.006533 -0.023319 -0.014612
9.68438 10.46519 10.89772 -0.026520 -0.013318 0.049747
3.23975 10.72277 11.17401 0.074370 0.027926 -0.007711
3.68081 12.37248 11.70975 0.058718 -0.019148 0.032947
3.92715 11.89880 10.00475 -0.015148 -0.004436 0.038087
5.54035 8.94369 9.77766 0.043706 0.106833 0.021513
7.65507 10.13402 11.09691 -0.041705 0.027018 -0.031011
5.29289 11.11378 11.40830 -0.174803 0.051584 -0.001145
-----------------------------------------------------------------------------------
total drift: -0.001490 0.021663 -0.017584
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5037485063 eV
energy without entropy= -116.5154619801 energy(sigma->0) = -116.50765300
d Force = 0.3545042E-02[ 0.172E-02, 0.537E-02] d Energy = 0.3529755E-02 0.153E-04
d Force =-0.3110082E-01[-0.155E-01,-0.467E-01] d Ewald =-0.3110983E-01 0.901E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003530 1 .order -0.003545 -0.005370 -0.001720
(g-gl).g = 0.138E-01 g.g = 0.156E-01 gl.gl = 0.161E-01
g(Force) = 0.156E-01 g(Stress)= 0.000E+00 ortho = 0.753E-03
gamma = 0.85986
trial = 0.33140
opt step = 0.48755 (harmonic = 0.48755) maximal distance =0.01008020
next E = -116.504169 (d E = -0.00395)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3531666E-04 (-0.2101993E-01)
number of electron 54.0000025 magnetization 0.0000000
augmentation part 2.4758267 magnetization 0.0000000
free energy = -0.116503779329E+03 energy without entropy= -0.116515477549E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3523436E-03 (-0.4759884E-03)
number of electron 54.0000025 magnetization 0.0000000
augmentation part 2.4761589 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0235
1.0235
free energy = -0.116504131672E+03 energy without entropy= -0.116515829074E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1820517E-04 (-0.1230611E-04)
number of electron 54.0000025 magnetization 0.0000000
augmentation part 2.4760386 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5876
0.9772 2.1980
free energy = -0.116504113467E+03 energy without entropy= -0.116515810978E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1273199E-04 (-0.7427560E-05)
number of electron 54.0000025 magnetization 0.0000000
augmentation part 2.4759468 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4910
2.2906 1.0912 1.0912
free energy = -0.116504126199E+03 energy without entropy= -0.116515822752E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5095873E-05 (-0.1596763E-05)
number of electron 54.0000025 magnetization 0.0000000
augmentation part 2.4759468 magnetization 0.0000000
free energy = -0.116504131295E+03 energy without entropy= -0.116515826785E+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 -93.8005 2 -58.4727 3 -58.8825 4 -59.5538 5 -59.5334
6 -59.5397 7 -41.9327 8 -42.0745 9 -42.0656 10 -41.8143
11 -41.8514 12 -41.8395 13 -41.7716 14 -41.8348 15 -41.7631
16 -41.7828 17 -41.8266 18 -41.8437 19 -80.3017 20 -80.2607
21 -80.2417
E-fermi : -6.0326 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 -25.4328 1.00000
2 -24.7847 1.00000
3 -24.7286 1.00000
4 -18.7937 1.00000
5 -17.0838 1.00000
6 -16.6818 1.00000
7 -16.4336 1.00000
8 -14.1806 1.00000
9 -12.9057 1.00000
10 -11.7923 1.00000
11 -11.5581 1.00000
12 -11.4230 1.00000
13 -10.8608 1.00000
14 -10.7911 1.00000
15 -10.6556 1.00000
16 -10.4819 1.00000
17 -10.3913 1.00000
18 -10.2504 1.00000
19 -9.6847 1.00000
20 -8.3106 1.00000
21 -7.7314 1.00000
22 -7.4942 1.00000
23 -6.9313 1.00000
24 -6.8427 1.00000
25 -6.7563 1.00000
26 -6.6282 1.00011
27 -6.2008 0.99989
28 -1.6719 -0.00000
29 -0.5205 0.00000
30 -0.1905 0.00000
31 -0.1424 0.00000
32 0.0409 0.00000
33 0.0893 0.00000
34 0.0964 0.00000
35 0.2361 0.00000
36 0.2797 0.00000
37 0.2922 0.00000
38 0.3398 0.00000
39 0.4377 0.00000
40 0.4525 0.00000
41 0.4590 0.00000
42 0.4693 0.00000
43 0.4916 0.00000
44 0.5105 0.00000
45 0.5433 0.00000
46 0.5835 0.00000
47 0.6428 0.00000
48 0.6584 0.00000
49 0.6921 0.00000
50 0.7058 0.00000
51 0.7278 0.00000
52 0.7845 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4328 1.00000
2 -24.7847 1.00000
3 -24.7286 1.00000
4 -18.7937 1.00000
5 -17.0838 1.00000
6 -16.6818 1.00000
7 -16.4336 1.00000
8 -14.1806 1.00000
9 -12.9057 1.00000
10 -11.7923 1.00000
11 -11.5581 1.00000
12 -11.4230 1.00000
13 -10.8608 1.00000
14 -10.7911 1.00000
15 -10.6556 1.00000
16 -10.4819 1.00000
17 -10.3913 1.00000
18 -10.2504 1.00000
19 -9.6847 1.00000
20 -8.3106 1.00000
21 -7.7314 1.00000
22 -7.4942 1.00000
23 -6.9313 1.00000
24 -6.8427 1.00000
25 -6.7563 1.00000
26 -6.6282 1.00011
27 -6.2008 0.99989
28 -1.6719 -0.00000
29 -0.5205 0.00000
30 -0.1905 0.00000
31 -0.1424 0.00000
32 0.0409 0.00000
33 0.0893 0.00000
34 0.0963 0.00000
35 0.2361 0.00000
36 0.2797 0.00000
37 0.2922 0.00000
38 0.3398 0.00000
39 0.4377 0.00000
40 0.4525 0.00000
41 0.4590 0.00000
42 0.4693 0.00000
43 0.4916 0.00000
44 0.5105 0.00000
45 0.5433 0.00000
46 0.5835 0.00000
47 0.6428 0.00000
48 0.6584 0.00000
49 0.6921 0.00000
50 0.7058 0.00000
51 0.7278 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
19.640 27.409 -0.005 0.008 -0.000 -0.010 0.015 -0.000
27.409 38.256 -0.007 0.011 -0.000 -0.014 0.021 -0.001
-0.005 -0.007 4.354 0.002 -0.000 8.122 0.004 -0.001
0.008 0.011 0.002 4.355 0.001 0.004 8.124 0.001
-0.000 -0.000 -0.000 0.001 4.355 -0.001 0.001 8.125
-0.010 -0.014 8.122 0.004 -0.001 15.163 0.007 -0.001
0.015 0.021 0.004 8.124 0.001 0.007 15.165 0.003
-0.000 -0.001 -0.001 0.001 8.125 -0.001 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.640 27.409 -0.005 0.008 -0.000 -0.010 0.015 -0.000
27.409 38.256 -0.007 0.011 -0.000 -0.014 0.021 -0.001
-0.005 -0.007 4.354 0.002 -0.000 8.122 0.004 -0.001
0.008 0.011 0.002 4.355 0.001 0.004 8.124 0.001
-0.000 -0.000 -0.000 0.001 4.355 -0.001 0.001 8.125
-0.010 -0.014 8.122 0.004 -0.001 15.163 0.007 -0.001
0.015 0.021 0.004 8.124 0.001 0.007 15.165 0.003
-0.000 -0.001 -0.001 0.001 8.125 -0.001 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.473 -5.907 -0.629 1.203 -0.181 0.271 -0.507 0.078
-5.907 3.233 0.474 -0.883 0.122 -0.187 0.342 -0.051
-0.629 0.474 5.207 0.576 0.004 -1.627 -0.292 0.002
1.203 -0.883 0.576 5.248 0.214 -0.292 -1.635 -0.111
-0.181 0.122 0.004 0.214 5.594 0.002 -0.111 -1.804
0.271 -0.187 -1.627 -0.292 0.002 0.533 0.127 -0.002
-0.507 0.342 -0.292 -1.635 -0.111 0.127 0.531 0.047
0.078 -0.051 0.002 -0.111 -1.804 -0.002 0.047 0.609
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000
------------------------ 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 1209.44449 2163.06711 1268.70188 18.76019 -236.36263 -229.07201
Hartree 1772.07629 2765.57364 2021.47470 -4.20138 -203.45170 -192.68007
E(xc) -215.61405 -215.40629 -215.47510 0.25366 -0.05663 0.02632
Local -3539.59314 -5499.52094 -3862.06006 -13.62145 440.52964 420.39188
n-local -87.65456 -93.64450 -95.38476 -1.75033 -1.72384 -1.94719
augment 13.55312 15.42893 15.54113 0.40391 0.33189 0.43063
Kinetic 843.23057 859.76052 863.10166 -0.08411 0.90123 2.67868
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6131366 -3.7973836 -3.1563931 -0.2395017 0.1679585 -0.1717724
in kB -0.4824071 -0.5070068 -0.4214251 -0.0319770 0.0224249 -0.0229341
external PRESSURE = -0.4702797 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
-----------------------------------------------------------------------------------------------
-.139E+02 -.233E+02 0.492E+02 0.137E+02 0.248E+02 -.512E+02 0.328E+00 -.153E+01 0.193E+01 -.557E-02 -.367E-03 0.404E-02
0.147E+02 -.674E+01 0.151E+03 -.154E+02 0.430E+01 -.149E+03 0.735E+00 0.252E+01 -.187E+01 -.367E-02 -.190E-02 0.825E-03
-.687E+02 -.190E+03 0.783E+02 0.688E+02 0.191E+03 -.785E+02 -.231E+00 -.583E+00 0.948E-01 -.202E-02 0.295E-02 0.953E-04
0.890E+02 0.209E+03 -.783E+02 -.910E+02 -.214E+03 0.822E+02 0.198E+01 0.483E+01 -.399E+01 -.197E-02 0.330E-03 0.119E-02
-.234E+03 0.541E+02 0.306E+02 0.240E+03 -.556E+02 -.332E+02 -.594E+01 0.147E+01 0.263E+01 -.249E-02 -.127E-02 0.435E-02
0.220E+03 -.101E+03 -.218E+02 -.226E+03 0.104E+03 0.205E+02 0.603E+01 -.212E+01 0.132E+01 -.397E-02 0.133E-02 0.529E-02
0.177E+02 0.139E+02 0.826E+02 -.193E+02 -.159E+02 -.874E+02 0.162E+01 0.202E+01 0.493E+01 -.725E-03 -.914E-05 0.628E-04
-.143E+02 -.552E+02 0.580E+02 0.150E+02 0.584E+02 -.625E+02 -.646E+00 -.328E+01 0.454E+01 -.438E-03 0.650E-03 -.162E-03
-.299E+02 -.594E+02 -.363E+02 0.316E+02 0.617E+02 0.414E+02 -.164E+01 -.222E+01 -.502E+01 -.658E-03 0.671E-03 0.812E-03
-.330E+02 0.773E+02 -.146E+02 0.370E+02 -.812E+02 0.152E+02 -.398E+01 0.392E+01 -.542E+00 -.425E-03 -.235E-03 0.433E-03
0.310E+02 0.175E+02 -.729E+02 -.322E+02 -.155E+02 0.779E+02 0.120E+01 -.199E+01 -.506E+01 -.663E-03 0.629E-03 0.915E-03
0.660E+02 0.560E+02 0.174E+02 -.706E+02 -.584E+02 -.195E+02 0.462E+01 0.246E+01 0.211E+01 -.555E-03 0.478E-04 0.352E-03
-.501E+02 0.696E+02 -.861E+01 0.514E+02 -.749E+02 0.950E+01 -.139E+01 0.533E+01 -.872E+00 -.287E-03 -.717E-03 0.747E-03
-.429E+02 0.597E+00 0.681E+02 0.428E+02 0.331E+00 -.736E+02 0.443E-01 -.955E+00 0.549E+01 -.427E-03 -.111E-03 -.124E-03
-.786E+02 -.311E+02 -.249E+02 0.826E+02 0.343E+02 0.272E+02 -.402E+01 -.325E+01 -.219E+01 -.240E-04 0.145E-03 0.912E-03
0.784E+02 0.306E+02 -.145E+02 -.820E+02 -.346E+02 0.152E+02 0.368E+01 0.408E+01 -.631E+00 -.408E-03 0.588E-03 0.918E-03
0.447E+02 -.623E+02 -.447E+02 -.462E+02 0.666E+02 0.481E+02 0.151E+01 -.428E+01 -.340E+01 -.561E-03 -.330E-03 0.419E-03
0.438E+02 -.405E+02 0.558E+02 -.441E+02 0.424E+02 -.610E+02 0.276E+00 -.185E+01 0.525E+01 -.880E-03 0.226E-03 0.111E-02
0.730E+02 0.152E+03 0.213E+03 -.754E+02 -.153E+03 -.248E+03 0.244E+01 0.461E+00 0.346E+02 -.620E-02 0.500E-02 0.137E-02
-.140E+03 0.413E+01 -.214E+03 0.135E+03 0.577E+00 0.248E+03 0.511E+01 -.468E+01 -.341E+02 -.595E-02 0.497E-02 0.540E-02
0.322E+02 -.111E+03 -.246E+03 -.158E+02 0.115E+03 0.278E+03 -.166E+02 -.455E+01 -.321E+02 -.244E-02 0.989E-03 0.155E-02
-----------------------------------------------------------------------------------------------
0.488E+01 0.420E+01 0.268E+02 -.142E-13 0.142E-13 -.171E-12 -.484E+01 -.419E+01 -.269E+02 -.403E-01 0.136E-01 0.305E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23657 10.35947 10.28462 0.132420 -0.057384 -0.093639
6.45800 11.39727 8.75040 0.026446 0.080144 0.001319
6.97784 12.63716 8.82072 -0.131373 -0.236631 -0.150835
5.11347 7.92704 10.68944 -0.007732 0.014375 -0.044022
8.89763 9.82575 10.46907 0.044353 0.023415 -0.043792
3.97079 11.54267 11.05149 0.058159 -0.093241 0.047796
6.14053 11.00340 7.77583 0.056481 0.060699 0.031832
7.10480 13.27793 7.93942 -0.011126 -0.059322 0.061944
7.29287 13.06287 9.77679 0.040371 0.060459 0.026871
5.89700 7.16077 10.79553 0.028459 -0.012732 0.023341
4.87766 8.33413 11.68930 0.012460 -0.012622 -0.067960
4.21165 7.45002 10.27729 -0.001388 0.010042 0.005589
9.16734 8.77034 10.64177 -0.061200 0.020568 0.018732
8.87329 10.01190 9.38164 -0.003789 -0.027083 0.000865
9.68493 10.46425 10.89986 -0.025904 -0.017539 0.049634
3.24116 10.72187 11.17691 0.076253 0.033126 -0.010629
3.68131 12.37114 11.71291 0.054687 0.001641 0.049719
3.92551 11.89982 10.00791 -0.020091 0.003065 0.016991
5.53971 8.94552 9.77662 0.038161 0.088021 0.050490
7.65539 10.13725 11.09662 -0.076089 0.029750 -0.022141
5.29438 11.11477 11.40685 -0.229558 0.091251 0.047896
-----------------------------------------------------------------------------------
total drift: -0.002916 0.017440 -0.008830
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5041312951 eV
energy without entropy= -116.5158267852 energy(sigma->0) = -116.50802979
d Force = 0.3907206E-03[-0.290E-04, 0.810E-03] d Energy = 0.3827888E-03 0.793E-05
d Force =-0.3819205E-02[-0.343E-03,-0.730E-02] d Ewald =-0.3820014E-02 0.810E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1915928E-02 (-0.1062286E+00)
number of electron 54.0000023 magnetization 0.0000000
augmentation part 2.4770505 magnetization -0.0000000
free energy = -0.116506042127E+03 energy without entropy= -0.116517733063E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.1664890E-02 (-0.2194603E-02)
number of electron 54.0000023 magnetization 0.0000000
augmentation part 2.4778185 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0134
1.0134
free energy = -0.116507707017E+03 energy without entropy= -0.116519403756E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.6460901E-04 (-0.6445670E-04)
number of electron 54.0000023 magnetization -0.0000000
augmentation part 2.4774635 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5349
0.9913 2.0785
free energy = -0.116507642408E+03 energy without entropy= -0.116519342113E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7876083E-04 (-0.3179991E-04)
number of electron 54.0000023 magnetization -0.0000000
augmentation part 2.4772817 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4606
2.3102 1.0358 1.0358
free energy = -0.116507721168E+03 energy without entropy= -0.116519419993E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1465609E-04 (-0.6708902E-05)
number of electron 54.0000023 magnetization -0.0000000
augmentation part 2.4773052 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3904
2.4467 0.8071 1.1539 1.1539
free energy = -0.116507735825E+03 energy without entropy= -0.116519434771E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2924623E-05 (-0.2789725E-06)
number of electron 54.0000023 magnetization -0.0000000
augmentation part 2.4773052 magnetization -0.0000000
free energy = -0.116507738749E+03 energy without entropy= -0.116519438246E+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 -93.7948 2 -58.4635 3 -58.8789 4 -59.5572 5 -59.5358
6 -59.5278 7 -41.9333 8 -42.0807 9 -42.0377 10 -41.8175
11 -41.8619 12 -41.8483 13 -41.7726 14 -41.8301 15 -41.7691
16 -41.7872 17 -41.8238 18 -41.8384 19 -80.2997 20 -80.2636
21 -80.2411
E-fermi : -6.0341 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 -25.4376 1.00000
2 -24.7871 1.00000
3 -24.7356 1.00000
4 -18.7971 1.00000
5 -17.0895 1.00000
6 -16.6884 1.00000
7 -16.4318 1.00000
8 -14.1738 1.00000
9 -12.9087 1.00000
10 -11.7930 1.00000
11 -11.5659 1.00000
12 -11.4280 1.00000
13 -10.8644 1.00000
14 -10.7907 1.00000
15 -10.6632 1.00000
16 -10.4836 1.00000
17 -10.3971 1.00000
18 -10.2559 1.00000
19 -9.6669 1.00000
20 -8.3047 1.00000
21 -7.7352 1.00000
22 -7.4939 1.00000
23 -6.9321 1.00000
24 -6.8399 1.00000
25 -6.7551 1.00000
26 -6.6283 1.00011
27 -6.2024 0.99989
28 -1.6651 -0.00000
29 -0.5223 0.00000
30 -0.1916 0.00000
31 -0.1434 0.00000
32 0.0472 0.00000
33 0.0893 0.00000
34 0.0998 0.00000
35 0.2407 0.00000
36 0.2870 0.00000
37 0.2909 0.00000
38 0.3410 0.00000
39 0.4444 0.00000
40 0.4565 0.00000
41 0.4639 0.00000
42 0.4718 0.00000
43 0.4972 0.00000
44 0.5156 0.00000
45 0.5520 0.00000
46 0.5892 0.00000
47 0.6427 0.00000
48 0.6621 0.00000
49 0.6974 0.00000
50 0.7118 0.00000
51 0.7331 0.00000
52 0.7940 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4376 1.00000
2 -24.7871 1.00000
3 -24.7356 1.00000
4 -18.7971 1.00000
5 -17.0895 1.00000
6 -16.6884 1.00000
7 -16.4318 1.00000
8 -14.1738 1.00000
9 -12.9087 1.00000
10 -11.7930 1.00000
11 -11.5659 1.00000
12 -11.4280 1.00000
13 -10.8644 1.00000
14 -10.7907 1.00000
15 -10.6632 1.00000
16 -10.4836 1.00000
17 -10.3971 1.00000
18 -10.2559 1.00000
19 -9.6669 1.00000
20 -8.3047 1.00000
21 -7.7352 1.00000
22 -7.4939 1.00000
23 -6.9321 1.00000
24 -6.8399 1.00000
25 -6.7551 1.00000
26 -6.6283 1.00011
27 -6.2024 0.99989
28 -1.6651 -0.00000
29 -0.5223 0.00000
30 -0.1916 0.00000
31 -0.1434 0.00000
32 0.0472 0.00000
33 0.0893 0.00000
34 0.0998 0.00000
35 0.2407 0.00000
36 0.2870 0.00000
37 0.2910 0.00000
38 0.3411 0.00000
39 0.4444 0.00000
40 0.4565 0.00000
41 0.4639 0.00000
42 0.4718 0.00000
43 0.4972 0.00000
44 0.5156 0.00000
45 0.5520 0.00000
46 0.5892 0.00000
47 0.6427 0.00000
48 0.6621 0.00000
49 0.6974 0.00000
50 0.7118 0.00000
51 0.7331 0.00000
52 0.7940 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.640 27.409 -0.005 0.008 -0.000 -0.009 0.015 -0.000
27.409 38.256 -0.007 0.011 -0.000 -0.013 0.021 -0.000
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.355 0.001 0.004 8.124 0.001
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.001 8.125
-0.009 -0.013 8.123 0.004 -0.000 15.163 0.007 -0.001
0.015 0.021 0.004 8.124 0.001 0.007 15.165 0.003
-0.000 -0.000 -0.000 0.001 8.125 -0.001 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.640 27.409 -0.005 0.008 -0.000 -0.009 0.015 -0.000
27.409 38.256 -0.007 0.011 -0.000 -0.013 0.021 -0.000
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.355 0.001 0.004 8.124 0.001
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.001 8.125
-0.009 -0.013 8.123 0.004 -0.000 15.163 0.007 -0.001
0.015 0.021 0.004 8.124 0.001 0.007 15.165 0.003
-0.000 -0.000 -0.000 0.001 8.125 -0.001 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.511 -5.930 -0.632 1.197 -0.176 0.272 -0.504 0.076
-5.930 3.245 0.475 -0.880 0.119 -0.188 0.341 -0.050
-0.632 0.475 5.212 0.577 0.012 -1.629 -0.293 -0.002
1.197 -0.880 0.577 5.268 0.222 -0.293 -1.642 -0.113
-0.176 0.119 0.012 0.222 5.615 -0.002 -0.114 -1.812
0.272 -0.188 -1.629 -0.293 -0.002 0.534 0.128 -0.001
-0.504 0.341 -0.293 -1.642 -0.114 0.128 0.534 0.049
0.076 -0.050 -0.002 -0.113 -1.812 -0.001 0.049 0.612
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
------------------------ 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 1210.33953 2162.10590 1270.27133 18.06286 -234.66574 -228.77737
Hartree 1772.29865 2764.69276 2023.57372 -4.58089 -202.17570 -192.67600
E(xc) -215.64517 -215.43624 -215.51078 0.25149 -0.05449 0.02635
Local -3540.55481 -5497.56288 -3865.93823 -12.58527 437.59203 420.13406
n-local -87.68227 -93.70080 -95.41003 -1.73773 -1.72781 -1.94302
augment 13.55117 15.43100 15.55895 0.40504 0.32810 0.42953
Kinetic 843.35468 859.88299 863.37105 -0.06953 0.88511 2.70426
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3940796 -3.6431231 -3.1398562 -0.2540274 0.1814967 -0.1021959
in kB -0.4531598 -0.4864108 -0.4192172 -0.0339164 0.0242325 -0.0136447
external PRESSURE = -0.4529292 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
-----------------------------------------------------------------------------------------------
-.139E+02 -.234E+02 0.489E+02 0.137E+02 0.248E+02 -.510E+02 0.297E+00 -.148E+01 0.201E+01 0.191E-03 -.369E-02 0.230E-02
0.145E+02 -.617E+01 0.151E+03 -.152E+02 0.369E+01 -.149E+03 0.734E+00 0.260E+01 -.190E+01 0.191E-02 -.254E-02 -.248E-02
-.686E+02 -.190E+03 0.786E+02 0.687E+02 0.191E+03 -.788E+02 -.189E+00 -.534E+00 0.161E+00 -.564E-03 -.316E-02 -.516E-02
0.886E+02 0.209E+03 -.774E+02 -.906E+02 -.214E+03 0.813E+02 0.198E+01 0.485E+01 -.397E+01 0.393E-03 -.326E-02 0.157E-02
-.235E+03 0.547E+02 0.300E+02 0.241E+03 -.562E+02 -.327E+02 -.597E+01 0.150E+01 0.260E+01 -.489E-03 -.311E-02 0.514E-02
0.221E+03 -.101E+03 -.223E+02 -.227E+03 0.104E+03 0.211E+02 0.605E+01 -.209E+01 0.128E+01 0.106E-02 -.253E-02 0.645E-02
0.176E+02 0.139E+02 0.827E+02 -.192E+02 -.159E+02 -.876E+02 0.162E+01 0.200E+01 0.495E+01 0.629E-03 0.229E-04 0.492E-03
-.144E+02 -.552E+02 0.580E+02 0.150E+02 0.584E+02 -.625E+02 -.653E+00 -.330E+01 0.454E+01 -.223E-04 -.265E-03 -.475E-03
-.299E+02 -.595E+02 -.361E+02 0.315E+02 0.617E+02 0.411E+02 -.163E+01 -.222E+01 -.498E+01 0.243E-03 0.122E-03 0.390E-03
-.331E+02 0.772E+02 -.145E+02 0.372E+02 -.811E+02 0.151E+02 -.399E+01 0.390E+01 -.540E+00 0.209E-03 -.537E-03 0.356E-03
0.311E+02 0.176E+02 -.729E+02 -.323E+02 -.156E+02 0.779E+02 0.121E+01 -.198E+01 -.508E+01 0.112E-03 -.276E-03 0.805E-03
0.658E+02 0.561E+02 0.175E+02 -.705E+02 -.585E+02 -.196E+02 0.462E+01 0.247E+01 0.211E+01 0.349E-04 -.658E-03 0.303E-03
-.497E+02 0.698E+02 -.883E+01 0.510E+02 -.751E+02 0.973E+01 -.136E+01 0.534E+01 -.883E+00 -.256E-03 -.562E-03 0.865E-03
-.430E+02 0.768E+00 0.680E+02 0.430E+02 0.148E+00 -.735E+02 0.340E-01 -.942E+00 0.549E+01 -.146E-03 -.497E-03 0.470E-04
-.786E+02 -.309E+02 -.251E+02 0.826E+02 0.342E+02 0.273E+02 -.403E+01 -.325E+01 -.220E+01 0.382E-04 -.485E-03 0.924E-03
0.784E+02 0.308E+02 -.147E+02 -.821E+02 -.349E+02 0.154E+02 0.368E+01 0.411E+01 -.638E+00 0.550E-03 -.168E-03 0.107E-02
0.447E+02 -.623E+02 -.450E+02 -.462E+02 0.666E+02 0.485E+02 0.150E+01 -.427E+01 -.342E+01 0.246E-03 -.872E-03 0.662E-03
0.440E+02 -.407E+02 0.557E+02 -.444E+02 0.426E+02 -.610E+02 0.297E+00 -.186E+01 0.525E+01 0.123E-04 -.307E-03 0.882E-03
0.735E+02 0.152E+03 0.212E+03 -.761E+02 -.153E+03 -.247E+03 0.253E+01 0.371E+00 0.345E+02 0.151E-02 0.724E-02 0.411E-03
-.140E+03 0.286E+01 -.214E+03 0.135E+03 0.210E+01 0.248E+03 0.510E+01 -.495E+01 -.340E+02 -.244E-02 0.592E-02 0.263E-02
0.313E+02 -.111E+03 -.245E+03 -.146E+02 0.116E+03 0.277E+03 -.168E+02 -.454E+01 -.320E+02 -.491E-02 0.158E-02 0.165E-02
-----------------------------------------------------------------------------------------------
0.491E+01 0.431E+01 0.266E+02 0.711E-14 -.142E-13 0.568E-13 -.491E+01 -.428E+01 -.266E+02 -.170E-02 -.803E-02 0.188E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23716 10.36296 10.28319 0.102342 -0.065985 -0.083511
6.45895 11.39372 8.74680 0.016333 0.112286 -0.021453
6.97627 12.63401 8.81486 -0.079558 -0.170826 -0.028404
5.11357 7.92712 10.68595 0.030450 0.046001 -0.073181
8.89764 9.82605 10.47289 0.022026 0.016465 -0.069877
3.97140 11.54228 11.05667 0.023875 -0.052748 0.017853
6.14308 11.00395 7.77094 0.042695 0.022359 0.023556
7.10392 13.27480 7.93494 -0.011633 -0.047164 0.028805
7.29120 13.06274 9.77255 0.017123 0.028378 -0.040410
5.89929 7.16262 10.79153 0.022283 -0.003300 0.014543
4.87637 8.33076 11.68597 0.009672 0.002936 -0.048028
4.21308 7.44849 10.27363 -0.003669 0.014558 -0.012521
9.16039 8.76918 10.64785 -0.052930 0.026160 0.019421
8.87584 10.01016 9.38452 0.005252 -0.027459 0.016480
9.68565 10.46199 10.90518 -0.015794 -0.016517 0.049859
3.24536 10.72049 11.18286 0.033778 0.001210 -0.008167
3.68324 12.36836 11.72037 0.035246 0.023026 0.065018
3.92172 11.90201 10.01484 -0.033956 0.010681 -0.007667
5.53898 8.95079 9.77524 0.005564 -0.002295 0.083422
7.65484 10.14454 11.09564 -0.058108 0.023500 0.002272
5.29385 11.11832 11.40455 -0.110991 0.058734 0.071992
-----------------------------------------------------------------------------------
total drift: -0.001577 0.016616 -0.008134
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5077387491 eV
energy without entropy= -116.5194382460 energy(sigma->0) = -116.51163858
d Force = 0.3569982E-02[ 0.262E-02, 0.452E-02] d Energy = 0.3607454E-02-0.375E-04
d Force =-0.1503287E+01[-0.148E+01,-0.152E+01] d Ewald =-0.1503307E+01 0.194E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003607 1 .order -0.003570 -0.004517 -0.002623
(g-gl).g = 0.154E-01 g.g = 0.138E-01 gl.gl = 0.156E-01
g(Force) = 0.138E-01 g(Stress)= 0.000E+00 ortho =-0.186E-03
gamma = 0.99198
trial = 0.33202
opt step = 0.79193 (harmonic = 0.79193) maximal distance =0.01779237
next E = -116.509518 (d E = -0.00539)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1353343E-02 (-0.2040018E+00)
number of electron 54.0000022 magnetization -0.0000000
augmentation part 2.4786902 magnetization 0.0000000
free energy = -0.116506382481E+03 energy without entropy= -0.116518075815E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3237790E-02 (-0.4231227E-02)
number of electron 54.0000022 magnetization -0.0000000
augmentation part 2.4798843 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0055
1.0055
free energy = -0.116509620271E+03 energy without entropy= -0.116521321323E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1701865E-03 (-0.1230339E-03)
number of electron 54.0000022 magnetization 0.0000000
augmentation part 2.4793518 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5393
0.9902 2.0884
free energy = -0.116509450085E+03 energy without entropy= -0.116521155041E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1230349E-03 (-0.6384881E-04)
number of electron 54.0000022 magnetization 0.0000000
augmentation part 2.4790484 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4584
2.3046 1.0353 1.0353
free energy = -0.116509573120E+03 energy without entropy= -0.116521277216E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1874316E-04 (-0.1330486E-04)
number of electron 54.0000022 magnetization 0.0000000
augmentation part 2.4791040 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3896
2.4443 0.8015 1.1563 1.1563
free energy = -0.116509591863E+03 energy without entropy= -0.116521296332E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5811453E-06 (-0.5342787E-06)
number of electron 54.0000022 magnetization 0.0000000
augmentation part 2.4791040 magnetization 0.0000000
free energy = -0.116509592444E+03 energy without entropy= -0.116521297653E+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 -93.7872 2 -58.4518 3 -58.8743 4 -59.5627 5 -59.5412
6 -59.5102 7 -41.9347 8 -42.0898 9 -41.9990 10 -41.8226
11 -41.8769 12 -41.8611 13 -41.7761 14 -41.8258 15 -41.7802
16 -41.7906 17 -41.8165 18 -41.8279 19 -80.2957 20 -80.2686
21 -80.2404
E-fermi : -6.0360 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 -25.4453 1.00000
2 -24.7980 1.00000
3 -24.7363 1.00000
4 -18.8026 1.00000
5 -17.0975 1.00000
6 -16.6980 1.00000
7 -16.4291 1.00000
8 -14.1647 1.00000
9 -12.9128 1.00000
10 -11.7940 1.00000
11 -11.5766 1.00000
12 -11.4351 1.00000
13 -10.8693 1.00000
14 -10.7908 1.00000
15 -10.6740 1.00000
16 -10.4867 1.00000
17 -10.4039 1.00000
18 -10.2633 1.00000
19 -9.6424 1.00000
20 -8.2965 1.00000
21 -7.7406 1.00000
22 -7.4936 1.00000
23 -6.9337 1.00000
24 -6.8366 1.00000
25 -6.7531 1.00000
26 -6.6282 1.00012
27 -6.2043 0.99988
28 -1.6560 -0.00000
29 -0.5242 0.00000
30 -0.1937 0.00000
31 -0.1417 0.00000
32 0.0495 0.00000
33 0.0904 0.00000
34 0.1020 0.00000
35 0.2418 0.00000
36 0.2826 0.00000
37 0.2879 0.00000
38 0.3382 0.00000
39 0.4405 0.00000
40 0.4544 0.00000
41 0.4626 0.00000
42 0.4706 0.00000
43 0.4966 0.00000
44 0.5121 0.00000
45 0.5481 0.00000
46 0.5852 0.00000
47 0.6375 0.00000
48 0.6624 0.00000
49 0.6946 0.00000
50 0.7090 0.00000
51 0.7334 0.00000
52 0.7902 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4453 1.00000
2 -24.7980 1.00000
3 -24.7363 1.00000
4 -18.8026 1.00000
5 -17.0975 1.00000
6 -16.6980 1.00000
7 -16.4291 1.00000
8 -14.1647 1.00000
9 -12.9128 1.00000
10 -11.7940 1.00000
11 -11.5766 1.00000
12 -11.4351 1.00000
13 -10.8693 1.00000
14 -10.7908 1.00000
15 -10.6740 1.00000
16 -10.4867 1.00000
17 -10.4039 1.00000
18 -10.2633 1.00000
19 -9.6424 1.00000
20 -8.2965 1.00000
21 -7.7406 1.00000
22 -7.4936 1.00000
23 -6.9337 1.00000
24 -6.8366 1.00000
25 -6.7531 1.00000
26 -6.6282 1.00012
27 -6.2043 0.99988
28 -1.6560 -0.00000
29 -0.5242 0.00000
30 -0.1938 0.00000
31 -0.1418 0.00000
32 0.0495 0.00000
33 0.0904 0.00000
34 0.1020 0.00000
35 0.2418 0.00000
36 0.2826 0.00000
37 0.2879 0.00000
38 0.3382 0.00000
39 0.4405 0.00000
40 0.4544 0.00000
41 0.4626 0.00000
42 0.4706 0.00000
43 0.4966 0.00000
44 0.5122 0.00000
45 0.5481 0.00000
46 0.5853 0.00000
47 0.6375 0.00000
48 0.6624 0.00000
49 0.6946 0.00000
50 0.7090 0.00000
51 0.7334 0.00000
52 0.7902 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.640 27.408 -0.005 0.008 -0.000 -0.009 0.015 -0.000
27.408 38.255 -0.007 0.011 -0.000 -0.013 0.022 -0.000
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.355 0.001 0.004 8.124 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.009 -0.013 8.123 0.004 -0.000 15.163 0.007 -0.001
0.015 0.022 0.004 8.124 0.002 0.007 15.166 0.003
-0.000 -0.000 -0.000 0.002 8.125 -0.001 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.640 27.408 -0.005 0.008 -0.000 -0.009 0.015 -0.000
27.408 38.255 -0.007 0.011 -0.000 -0.013 0.022 -0.000
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.355 0.001 0.004 8.124 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.009 -0.013 8.123 0.004 -0.000 15.163 0.007 -0.001
0.015 0.022 0.004 8.124 0.002 0.007 15.166 0.003
-0.000 -0.000 -0.000 0.002 8.125 -0.001 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.559 -5.958 -0.637 1.187 -0.168 0.275 -0.501 0.073
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total augmentation occupancy for first ion, spin component: 2
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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 1211.51794 2160.74587 1272.46851 17.12869 -232.31090 -228.39037
Hartree 1772.55731 2763.45275 2026.49367 -5.08679 -200.40830 -192.67691
E(xc) -215.68694 -215.47615 -215.55870 0.24856 -0.05161 0.02627
Local -3541.77540 -5494.80753 -3871.34540 -11.20222 433.51702 419.80329
n-local -87.72514 -93.77688 -95.44351 -1.72139 -1.73682 -1.93635
augment 13.54818 15.43301 15.58288 0.40672 0.32276 0.42830
Kinetic 843.52531 860.04628 863.74089 -0.05147 0.86571 2.73974
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0945862 -3.4384991 -3.1175286 -0.2779006 0.1978626 -0.0060368
in kB -0.4131730 -0.4590904 -0.4162361 -0.0371038 0.0264176 -0.0008060
external PRESSURE = -0.4294999 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
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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
-----------------------------------------------------------------------------------------------
-.139E+02 -.234E+02 0.486E+02 0.137E+02 0.248E+02 -.508E+02 0.251E+00 -.141E+01 0.211E+01 0.214E-02 -.588E-02 0.249E-02
0.142E+02 -.537E+01 0.152E+03 -.149E+02 0.283E+01 -.150E+03 0.735E+00 0.271E+01 -.193E+01 0.412E-02 -.419E-02 -.393E-02
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0.881E+02 0.209E+03 -.763E+02 -.900E+02 -.214E+03 0.801E+02 0.199E+01 0.487E+01 -.393E+01 0.171E-02 -.534E-02 0.173E-02
-.235E+03 0.555E+02 0.292E+02 0.241E+03 -.570E+02 -.318E+02 -.601E+01 0.153E+01 0.255E+01 0.390E-03 -.467E-02 0.675E-02
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0.301E+02 -.111E+03 -.244E+03 -.130E+02 0.116E+03 0.276E+03 -.170E+02 -.454E+01 -.318E+02 -.389E-02 0.523E-03 0.101E-02
-----------------------------------------------------------------------------------------------
0.498E+01 0.445E+01 0.263E+02 0.142E-13 0.995E-13 0.568E-13 -.500E+01 -.440E+01 -.264E+02 0.170E-01 -.212E-01 0.187E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23799 10.36779 10.28121 0.053583 -0.072788 -0.065638
6.46027 11.38880 8.74181 0.007015 0.158425 -0.058100
6.97410 12.62964 8.80675 -0.012681 -0.080949 0.136164
5.11369 7.92723 10.68112 0.085256 0.091636 -0.112612
8.89766 9.82647 10.47820 -0.015142 0.007107 -0.106934
3.97223 11.54174 11.06385 -0.023219 0.006820 -0.022162
6.14660 11.00471 7.76417 0.024141 -0.030677 0.013028
7.10269 13.27047 7.92875 -0.012312 -0.031111 -0.016472
7.28889 13.06257 9.76669 -0.014344 -0.016210 -0.132282
5.90247 7.16517 10.78599 0.013866 0.009228 0.002775
4.87459 8.32610 11.68135 0.006326 0.023510 -0.020765
4.21506 7.44637 10.26857 -0.006652 0.020420 -0.037426
9.15077 8.76757 10.65627 -0.041929 0.036063 0.019942
8.87938 10.00776 9.38850 0.017873 -0.028863 0.038801
9.68666 10.45887 10.91253 -0.002343 -0.016178 0.050242
3.25119 10.71858 11.19111 -0.024161 -0.043726 -0.004645
3.68591 12.36451 11.73070 0.008811 0.051551 0.086239
3.91647 11.90503 10.02443 -0.053611 0.020429 -0.040083
5.53798 8.95809 9.77333 -0.038272 -0.130185 0.130573
7.65409 10.15463 11.09429 -0.030022 0.011715 0.032972
5.29311 11.12324 11.40138 0.057814 0.013785 0.106386
-----------------------------------------------------------------------------------
total drift: -0.004308 0.025758 -0.008769
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5095924441 eV
energy without entropy= -116.5212976526 energy(sigma->0) = -116.51349418
d Force = 0.1844316E-02[ 0.550E-04, 0.363E-02] d Energy = 0.1853695E-02-0.938E-05
d Force =-0.2015429E+01[-0.198E+01,-0.205E+01] d Ewald =-0.2015480E+01 0.508E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1477216E-02 (-0.6793792E-01)
number of electron 54.0000026 magnetization 0.0000000
augmentation part 2.4801684 magnetization -0.0000000
free energy = -0.116511069079E+03 energy without entropy= -0.116522790792E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1021876E-02 (-0.1459790E-02)
number of electron 54.0000026 magnetization 0.0000000
augmentation part 2.4811353 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0377
1.0377
free energy = -0.116512090955E+03 energy without entropy= -0.116523815997E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.8379303E-04 (-0.4847340E-04)
number of electron 54.0000026 magnetization 0.0000000
augmentation part 2.4806902 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5639
0.9736 2.1541
free energy = -0.116512007162E+03 energy without entropy= -0.116523730069E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3948780E-04 (-0.2685768E-04)
number of electron 54.0000026 magnetization 0.0000000
augmentation part 2.4804844 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4952
2.2768 1.1044 1.1044
free energy = -0.116512046649E+03 energy without entropy= -0.116523769136E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2256673E-05 (-0.5778294E-05)
number of electron 54.0000026 magnetization 0.0000000
augmentation part 2.4804844 magnetization -0.0000000
free energy = -0.116512048906E+03 energy without entropy= -0.116523774133E+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 -93.7916 2 -58.4487 3 -58.8663 4 -59.5611 5 -59.5491
6 -59.5001 7 -41.9425 8 -42.0606 9 -42.0152 10 -41.8101
11 -41.8559 12 -41.8413 13 -41.7853 14 -41.8621 15 -41.7819
16 -41.7838 17 -41.7943 18 -41.8192 19 -80.3126 20 -80.2754
21 -80.2227
E-fermi : -6.0360 XC(G=0): -0.2641 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4528 1.00000
2 -24.8015 1.00000
3 -24.7558 1.00000
4 -18.8321 1.00000
5 -17.0983 1.00000
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25 -6.7505 1.00000
26 -6.6214 1.00014
27 -6.2043 0.99986
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spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4528 1.00000
2 -24.8015 1.00000
3 -24.7558 1.00000
4 -18.8321 1.00000
5 -17.0983 1.00000
6 -16.6923 1.00000
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50 0.7109 0.00000
51 0.7307 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
19.640 27.409 -0.005 0.008 0.000 -0.009 0.015 0.000
27.409 38.255 -0.007 0.011 0.000 -0.013 0.021 0.000
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0.000 0.000 -0.000 0.002 8.125 -0.001 0.003 15.168
pseudopotential strength for first ion, spin component: 2
19.640 27.409 -0.005 0.008 0.000 -0.009 0.015 0.000
27.409 38.255 -0.007 0.011 0.000 -0.013 0.021 0.000
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total augmentation occupancy for first ion, spin component: 1
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-0.656 0.488 5.205 0.565 0.042 -1.628 -0.289 -0.013
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total augmentation occupancy for first ion, spin component: 2
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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 1210.63723 2161.70402 1273.98765 18.45744 -231.30606 -227.59892
Hartree 1772.27064 2763.43141 2028.21329 -4.93742 -199.23043 -192.63494
E(xc) -215.72485 -215.50427 -215.59300 0.25099 -0.04982 0.02467
Local -3540.71666 -5495.42093 -3874.66674 -12.42944 431.31512 419.09820
n-local -87.76790 -93.87500 -95.50793 -1.70919 -1.73457 -1.87451
augment 13.54558 15.42675 15.58542 0.40161 0.31989 0.42127
Kinetic 843.80051 860.19008 863.96598 -0.16310 0.76938 2.64592
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0113005 -3.1037967 -3.0711927 -0.1291216 0.0834987 0.0816767
in kB -0.4020531 -0.4144027 -0.4100496 -0.0172396 0.0111483 0.0109051
external PRESSURE = -0.4088352 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
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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
-----------------------------------------------------------------------------------------------
-.135E+02 -.235E+02 0.491E+02 0.134E+02 0.248E+02 -.512E+02 0.806E-01 -.135E+01 0.210E+01 0.768E-02 -.394E-02 -.916E-03
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-.490E+02 0.701E+02 -.942E+01 0.502E+02 -.754E+02 0.104E+02 -.127E+01 0.535E+01 -.924E+00 0.224E-03 -.203E-03 -.159E-03
-.434E+02 0.113E+01 0.679E+02 0.434E+02 -.223E+00 -.735E+02 0.612E-02 -.920E+00 0.552E+01 0.757E-04 -.636E-03 -.402E-03
-.787E+02 -.304E+02 -.255E+02 0.827E+02 0.336E+02 0.278E+02 -.404E+01 -.322E+01 -.223E+01 0.309E-03 -.625E-03 0.142E-04
0.783E+02 0.312E+02 -.151E+02 -.820E+02 -.355E+02 0.158E+02 0.367E+01 0.416E+01 -.655E+00 0.518E-03 -.754E-03 0.379E-03
0.446E+02 -.620E+02 -.456E+02 -.461E+02 0.663E+02 0.491E+02 0.147E+01 -.425E+01 -.346E+01 0.594E-03 -.192E-03 0.544E-03
0.445E+02 -.410E+02 0.555E+02 -.449E+02 0.429E+02 -.608E+02 0.346E+00 -.189E+01 0.524E+01 0.969E-03 -.175E-03 -.997E-03
0.744E+02 0.151E+03 0.211E+03 -.771E+02 -.151E+03 -.246E+03 0.272E+01 -.489E-01 0.344E+02 0.673E-02 -.138E-02 0.190E-02
-.141E+03 0.812E-01 -.214E+03 0.136E+03 0.546E+01 0.248E+03 0.499E+01 -.555E+01 -.339E+02 0.218E-02 0.337E-02 -.677E-03
0.295E+02 -.111E+03 -.244E+03 -.122E+02 0.116E+03 0.276E+03 -.172E+02 -.456E+01 -.317E+02 0.583E-02 0.167E-02 0.397E-02
-----------------------------------------------------------------------------------------------
0.536E+01 0.479E+01 0.264E+02 0.213E-13 0.568E-13 0.568E-13 -.541E+01 -.474E+01 -.264E+02 0.520E-01 -.203E-01 -.237E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23957 10.36907 10.27874 -0.047432 -0.018558 -0.018555
6.46117 11.38922 8.73775 -0.085537 -0.093217 -0.018873
6.97260 12.62548 8.80488 0.081064 0.198997 -0.002837
5.11551 7.92916 10.67604 0.014111 -0.008481 -0.003393
8.89736 9.82686 10.47905 -0.020957 0.008964 0.025562
3.97224 11.54157 11.06751 -0.031667 0.051654 0.011016
6.14912 11.00452 7.76054 0.016074 -0.038685 -0.002025
7.10174 13.26734 7.92486 -0.019156 -0.067166 0.035229
7.28727 13.06214 9.76061 0.000009 -0.005041 -0.058460
5.90458 7.16682 10.78286 0.008139 0.015226 -0.006632
4.87370 8.32391 11.67827 0.013228 0.019632 -0.035344
4.21606 7.44558 10.26490 0.025968 0.034672 -0.036503
9.14439 8.76738 10.66151 -0.033617 0.033847 0.010934
8.88177 10.00580 9.39158 0.016545 -0.011093 -0.032250
9.68720 10.45674 10.91778 -0.018700 -0.032420 0.023804
3.25403 10.71658 11.19575 -0.039148 -0.047305 -0.004676
3.68763 12.36335 11.73840 0.001122 0.022419 0.054798
3.91236 11.90719 10.02912 -0.053915 0.020001 -0.039933
5.53661 8.95962 9.77491 0.006662 -0.048313 0.039242
7.65304 10.16066 11.09418 0.033438 -0.007523 0.017106
5.29386 11.12635 11.40173 0.133767 -0.027611 0.041792
-----------------------------------------------------------------------------------
total drift: -0.003327 0.030837 -0.010048
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5120489061 eV
energy without entropy= -116.5237741328 energy(sigma->0) = -116.51595731
d Force = 0.2459296E-02[ 0.580E-03, 0.434E-02] d Energy = 0.2456462E-02 0.283E-05
d Force =-0.1596682E+01[-0.159E+01,-0.160E+01] d Ewald =-0.1596684E+01 0.153E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002456 1 .order -0.002459 -0.004338 -0.000580
(g-gl).g = 0.859E-02 g.g = 0.102E-01 gl.gl = 0.138E-01
g(Force) = 0.102E-01 g(Stress)= 0.000E+00 ortho = 0.120E-03
gamma = 0.62274
trial = 0.42400
opt step = 0.48947 (harmonic = 0.48947) maximal distance =0.00888470
next E = -116.512097 (d E = -0.00250)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1818298E-04 (-0.1611060E-02)
number of electron 54.0000026 magnetization 0.0000000
augmentation part 2.4807333 magnetization 0.0000000
free energy = -0.116512064832E+03 energy without entropy= -0.116523793140E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2624393E-04 (-0.3536242E-04)
number of electron 54.0000026 magnetization 0.0000000
augmentation part 2.4808806 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0655
1.0655
free energy = -0.116512091076E+03 energy without entropy= -0.116523819808E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4049416E-06 (-0.1039306E-05)
number of electron 54.0000026 magnetization 0.0000000
augmentation part 2.4808806 magnetization 0.0000000
free energy = -0.116512091481E+03 energy without entropy= -0.116523819999E+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 -93.7925 2 -58.4496 3 -58.8666 4 -59.5601 5 -59.5500
6 -59.4981 7 -41.9452 8 -42.0564 9 -42.0172 10 -41.8085
11 -41.8513 12 -41.8383 13 -41.7876 14 -41.8677 15 -41.7827
16 -41.7826 17 -41.7911 18 -41.8156 19 -80.3135 20 -80.2776
21 -80.2215
E-fermi : -6.0362 XC(G=0): -0.2626 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4544 1.00000
2 -24.8036 1.00000
3 -24.7576 1.00000
4 -18.8378 1.00000
5 -17.0985 1.00000
6 -16.6910 1.00000
7 -16.4229 1.00000
8 -14.1580 1.00000
9 -12.9213 1.00000
10 -11.8156 1.00000
11 -11.5760 1.00000
12 -11.4408 1.00000
13 -10.8694 1.00000
14 -10.7995 1.00000
15 -10.6744 1.00000
16 -10.4943 1.00000
17 -10.4019 1.00000
18 -10.2500 1.00000
19 -9.6717 1.00000
20 -8.2868 1.00000
21 -7.7246 1.00000
22 -7.4987 1.00000
23 -6.9533 1.00000
24 -6.8325 1.00000
25 -6.7499 1.00000
26 -6.6206 1.00014
27 -6.2045 0.99985
28 -1.6332 -0.00000
29 -0.5209 0.00000
30 -0.1869 0.00000
31 -0.1345 0.00000
32 0.0492 0.00000
33 0.0897 0.00000
34 0.1097 0.00000
35 0.2431 0.00000
36 0.2826 0.00000
37 0.2895 0.00000
38 0.3458 0.00000
39 0.4484 0.00000
40 0.4568 0.00000
41 0.4635 0.00000
42 0.4706 0.00000
43 0.4958 0.00000
44 0.5104 0.00000
45 0.5431 0.00000
46 0.5859 0.00000
47 0.6437 0.00000
48 0.6602 0.00000
49 0.6944 0.00000
50 0.7127 0.00000
51 0.7298 0.00000
52 0.7867 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4544 1.00000
2 -24.8036 1.00000
3 -24.7576 1.00000
4 -18.8378 1.00000
5 -17.0985 1.00000
6 -16.6910 1.00000
7 -16.4229 1.00000
8 -14.1580 1.00000
9 -12.9213 1.00000
10 -11.8156 1.00000
11 -11.5760 1.00000
12 -11.4408 1.00000
13 -10.8694 1.00000
14 -10.7995 1.00000
15 -10.6744 1.00000
16 -10.4943 1.00000
17 -10.4019 1.00000
18 -10.2500 1.00000
19 -9.6717 1.00000
20 -8.2868 1.00000
21 -7.7246 1.00000
22 -7.4987 1.00000
23 -6.9533 1.00000
24 -6.8325 1.00000
25 -6.7499 1.00000
26 -6.6206 1.00014
27 -6.2045 0.99985
28 -1.6332 -0.00000
29 -0.5209 0.00000
30 -0.1869 0.00000
31 -0.1345 0.00000
32 0.0492 0.00000
33 0.0897 0.00000
34 0.1097 0.00000
35 0.2431 0.00000
36 0.2826 0.00000
37 0.2895 0.00000
38 0.3458 0.00000
39 0.4484 0.00000
40 0.4568 0.00000
41 0.4635 0.00000
42 0.4706 0.00000
43 0.4958 0.00000
44 0.5104 0.00000
45 0.5431 0.00000
46 0.5859 0.00000
47 0.6437 0.00000
48 0.6602 0.00000
49 0.6944 0.00000
50 0.7127 0.00000
51 0.7298 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
19.640 27.409 -0.005 0.008 0.000 -0.009 0.015 0.000
27.409 38.256 -0.007 0.011 0.000 -0.013 0.021 0.000
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.355 0.001 0.004 8.124 0.002
0.000 0.000 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.009 -0.013 8.123 0.004 -0.000 15.163 0.007 -0.001
0.015 0.021 0.004 8.124 0.002 0.007 15.165 0.003
0.000 0.000 -0.000 0.002 8.125 -0.001 0.003 15.168
pseudopotential strength for first ion, spin component: 2
19.640 27.409 -0.005 0.008 0.000 -0.009 0.015 0.000
27.409 38.256 -0.007 0.011 0.000 -0.013 0.021 0.000
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.355 0.001 0.004 8.124 0.002
0.000 0.000 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.009 -0.013 8.123 0.004 -0.000 15.163 0.007 -0.001
0.015 0.021 0.004 8.124 0.002 0.007 15.165 0.003
0.000 0.000 -0.000 0.002 8.125 -0.001 0.003 15.168
total augmentation occupancy for first ion, spin component: 1
11.539 -5.946 -0.660 1.185 -0.132 0.283 -0.500 0.059
-5.946 3.254 0.491 -0.873 0.094 -0.193 0.338 -0.040
-0.660 0.491 5.203 0.564 0.045 -1.627 -0.289 -0.015
1.185 -0.873 0.564 5.281 0.264 -0.288 -1.646 -0.129
-0.132 0.094 0.045 0.264 5.642 -0.015 -0.130 -1.822
0.283 -0.193 -1.627 -0.288 -0.015 0.533 0.126 0.004
-0.500 0.338 -0.289 -1.646 -0.130 0.126 0.535 0.055
0.059 -0.040 -0.015 -0.129 -1.822 0.004 0.055 0.616
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
------------------------ 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 1210.49890 2161.85313 1274.22196 18.66343 -231.15075 -227.47718
Hartree 1772.22461 2763.43514 2028.49130 -4.91193 -199.04848 -192.62931
E(xc) -215.73052 -215.50843 -215.59807 0.25129 -0.04951 0.02438
Local -3540.54247 -5495.52238 -3875.18721 -12.62592 430.97388 418.98893
n-local -87.77691 -93.89100 -95.52034 -1.70660 -1.73276 -1.86465
augment 13.54558 15.42618 15.58643 0.40085 0.31943 0.42023
Kinetic 843.84941 860.21517 864.01387 -0.18234 0.75400 2.63024
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9872457 -3.0480497 -3.0479141 -0.1112285 0.0658094 0.0926404
in kB -0.3988414 -0.4069597 -0.4069416 -0.0148506 0.0087865 0.0123689
external PRESSURE = -0.4042476 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
-----------------------------------------------------------------------------------------------
-.134E+02 -.235E+02 0.492E+02 0.133E+02 0.248E+02 -.513E+02 0.538E-01 -.134E+01 0.210E+01 0.441E-02 -.438E-02 -.293E-02
0.147E+02 -.418E+01 0.152E+03 -.155E+02 0.144E+01 -.150E+03 0.709E+00 0.261E+01 -.187E+01 0.117E-02 -.619E-02 0.348E-02
-.686E+02 -.191E+03 0.793E+02 0.688E+02 0.192E+03 -.795E+02 -.100E+00 -.347E+00 0.157E+00 0.471E-02 0.305E-02 0.240E-02
0.882E+02 0.210E+03 -.763E+02 -.902E+02 -.215E+03 0.802E+02 0.196E+01 0.487E+01 -.389E+01 0.293E-02 -.136E-02 0.140E-02
-.235E+03 0.558E+02 0.289E+02 0.241E+03 -.573E+02 -.314E+02 -.601E+01 0.155E+01 0.261E+01 0.336E-02 -.165E-02 -.419E-02
0.223E+03 -.101E+03 -.234E+02 -.229E+03 0.103E+03 0.222E+02 0.609E+01 -.201E+01 0.123E+01 0.174E-02 -.828E-03 -.710E-02
0.175E+02 0.139E+02 0.829E+02 -.191E+02 -.160E+02 -.879E+02 0.161E+01 0.198E+01 0.499E+01 0.983E-04 -.122E-02 0.113E-04
-.144E+02 -.552E+02 0.581E+02 0.150E+02 0.584E+02 -.626E+02 -.659E+00 -.329E+01 0.452E+01 0.860E-03 0.504E-03 0.644E-03
-.298E+02 -.599E+02 -.357E+02 0.314E+02 0.622E+02 0.406E+02 -.162E+01 -.226E+01 -.495E+01 0.110E-02 -.429E-04 0.295E-03
-.333E+02 0.770E+02 -.144E+02 0.373E+02 -.809E+02 0.150E+02 -.398E+01 0.388E+01 -.551E+00 0.508E-03 0.267E-03 0.352E-03
0.312E+02 0.181E+02 -.728E+02 -.324E+02 -.161E+02 0.779E+02 0.124E+01 -.193E+01 -.509E+01 0.106E-02 -.643E-03 -.356E-03
0.656E+02 0.563E+02 0.175E+02 -.701E+02 -.587E+02 -.196E+02 0.459E+01 0.249E+01 0.208E+01 0.817E-03 0.135E-03 0.533E-03
-.490E+02 0.701E+02 -.946E+01 0.502E+02 -.754E+02 0.104E+02 -.127E+01 0.535E+01 -.927E+00 0.917E-03 0.245E-03 -.128E-02
-.434E+02 0.115E+01 0.679E+02 0.434E+02 -.241E+00 -.735E+02 0.396E-02 -.919E+00 0.553E+01 0.265E-03 -.495E-03 -.876E-04
-.787E+02 -.304E+02 -.256E+02 0.827E+02 0.336E+02 0.278E+02 -.403E+01 -.321E+01 -.224E+01 0.246E-04 -.683E-03 -.139E-02
0.783E+02 0.313E+02 -.152E+02 -.820E+02 -.355E+02 0.158E+02 0.367E+01 0.417E+01 -.656E+00 -.719E-04 -.444E-03 -.138E-02
0.446E+02 -.620E+02 -.457E+02 -.461E+02 0.663E+02 0.492E+02 0.147E+01 -.424E+01 -.346E+01 -.203E-04 0.442E-03 -.119E-02
0.445E+02 -.410E+02 0.555E+02 -.449E+02 0.429E+02 -.607E+02 0.349E+00 -.190E+01 0.524E+01 0.985E-03 -.660E-03 -.106E-02
0.744E+02 0.151E+03 0.211E+03 -.771E+02 -.151E+03 -.246E+03 0.273E+01 -.942E-01 0.344E+02 0.119E-01 -.730E-02 -.935E-02
-.141E+03 -.582E-01 -.214E+03 0.136E+03 0.565E+01 0.248E+03 0.497E+01 -.558E+01 -.339E+02 0.136E-01 -.234E-01 -.420E-02
0.294E+02 -.111E+03 -.244E+03 -.121E+02 0.116E+03 0.275E+03 -.172E+02 -.457E+01 -.317E+02 0.475E-02 -.141E-01 -.750E-02
-----------------------------------------------------------------------------------------------
0.542E+01 0.487E+01 0.264E+02 0.497E-13 0.284E-13 0.227E-12 -.548E+01 -.479E+01 -.264E+02 0.551E-01 -.588E-01 -.329E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23981 10.36927 10.27836 -0.063885 -0.009926 -0.010417
6.46131 11.38928 8.73712 -0.099312 -0.130896 -0.013980
6.97237 12.62484 8.80460 0.094879 0.240197 -0.025137
5.11579 7.92946 10.67526 0.003181 -0.023944 0.013829
8.89732 9.82692 10.47918 -0.022500 0.009336 0.046731
3.97224 11.54155 11.06808 -0.033075 0.059091 0.017511
6.14951 11.00449 7.75998 0.015375 -0.038685 -0.002945
7.10159 13.26686 7.92425 -0.020420 -0.072581 0.043419
7.28702 13.06207 9.75967 0.001917 -0.003051 -0.047621
5.90491 7.16707 10.78238 0.007270 0.016639 -0.008178
4.87356 8.32357 11.67779 0.014045 0.019687 -0.037260
4.21622 7.44545 10.26433 0.030624 0.037311 -0.036663
9.14340 8.76735 10.66232 -0.032497 0.034156 0.009566
8.88214 10.00549 9.39205 0.016171 -0.007716 -0.043691
9.68728 10.45641 10.91859 -0.021060 -0.034056 0.019903
3.25447 10.71628 11.19647 -0.041378 -0.047409 -0.004512
3.68789 12.36317 11.73959 -0.000086 0.018594 0.050175
3.91173 11.90753 10.02985 -0.054038 0.020839 -0.040826
5.53640 8.95985 9.77515 0.016444 -0.036389 0.024371
7.65288 10.16160 11.09417 0.042376 -0.013566 0.013396
5.29398 11.12683 11.40178 0.145968 -0.037633 0.032330
-----------------------------------------------------------------------------------
total drift: -0.001819 0.018890 -0.008704
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5120914812 eV
energy without entropy= -116.5238199992 energy(sigma->0) = -116.51600099
d Force = 0.4305716E-04[-0.349E-05, 0.896E-04] d Energy = 0.4257518E-04 0.482E-06
d Force =-0.2450742E+00[-0.245E+00,-0.245E+00] d Ewald =-0.2450742E+00 0.490E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7834161E-03 (-0.5860741E-01)
number of electron 54.0000029 magnetization -0.0000000
augmentation part 2.4805551 magnetization 0.0000000
free energy = -0.116512874492E+03 energy without entropy= -0.116524594180E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.8925762E-03 (-0.1304356E-02)
number of electron 54.0000029 magnetization -0.0000000
augmentation part 2.4812397 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0228
1.0228
free energy = -0.116513767069E+03 energy without entropy= -0.116525484874E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.9925800E-04 (-0.4966894E-04)
number of electron 54.0000029 magnetization 0.0000000
augmentation part 2.4809831 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5044
0.9844 2.0245
free energy = -0.116513667811E+03 energy without entropy= -0.116525381209E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5197819E-04 (-0.2251644E-04)
number of electron 54.0000029 magnetization 0.0000000
augmentation part 2.4807813 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5011
2.3078 1.0977 1.0977
free energy = -0.116513719789E+03 energy without entropy= -0.116525432644E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.9359074E-05 (-0.4743708E-05)
number of electron 54.0000029 magnetization 0.0000000
augmentation part 2.4807813 magnetization -0.0000000
free energy = -0.116513729148E+03 energy without entropy= -0.116525443624E+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 -93.7911 2 -58.4559 3 -58.8667 4 -59.5553 5 -59.5461
6 -59.5046 7 -41.9665 8 -42.0849 9 -42.0675 10 -41.8010
11 -41.8386 12 -41.8247 13 -41.7906 14 -41.8755 15 -41.7814
16 -41.7742 17 -41.7883 18 -41.8147 19 -80.3281 20 -80.2717
21 -80.2086
E-fermi : -6.0322 XC(G=0): -0.2594 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4570 1.00000
2 -24.8173 1.00000
3 -24.7465 1.00000
4 -18.8275 1.00000
5 -17.0963 1.00000
6 -16.6877 1.00000
7 -16.4171 1.00000
8 -14.1813 1.00000
9 -12.9250 1.00000
10 -11.8312 1.00000
11 -11.5667 1.00000
12 -11.4471 1.00000
13 -10.8663 1.00000
14 -10.8040 1.00000
15 -10.6726 1.00000
16 -10.4996 1.00000
17 -10.3969 1.00000
18 -10.2340 1.00000
19 -9.6782 1.00000
20 -8.3039 1.00000
21 -7.7198 1.00000
22 -7.5005 1.00000
23 -6.9423 1.00000
24 -6.8356 1.00000
25 -6.7446 1.00000
26 -6.6212 1.00013
27 -6.2005 0.99987
28 -1.6581 -0.00000
29 -0.5211 0.00000
30 -0.1844 0.00000
31 -0.1338 0.00000
32 0.0500 0.00000
33 0.0888 0.00000
34 0.1114 0.00000
35 0.2489 0.00000
36 0.2882 0.00000
37 0.2889 0.00000
38 0.3554 0.00000
39 0.4558 0.00000
40 0.4602 0.00000
41 0.4634 0.00000
42 0.4720 0.00000
43 0.4977 0.00000
44 0.5139 0.00000
45 0.5484 0.00000
46 0.5930 0.00000
47 0.6558 0.00000
48 0.6579 0.00000
49 0.6895 0.00000
50 0.7188 0.00000
51 0.7304 0.00000
52 0.7873 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4570 1.00000
2 -24.8173 1.00000
3 -24.7465 1.00000
4 -18.8275 1.00000
5 -17.0963 1.00000
6 -16.6877 1.00000
7 -16.4171 1.00000
8 -14.1813 1.00000
9 -12.9250 1.00000
10 -11.8312 1.00000
11 -11.5667 1.00000
12 -11.4471 1.00000
13 -10.8663 1.00000
14 -10.8040 1.00000
15 -10.6726 1.00000
16 -10.4996 1.00000
17 -10.3969 1.00000
18 -10.2340 1.00000
19 -9.6782 1.00000
20 -8.3039 1.00000
21 -7.7198 1.00000
22 -7.5005 1.00000
23 -6.9423 1.00000
24 -6.8356 1.00000
25 -6.7446 1.00000
26 -6.6212 1.00013
27 -6.2005 0.99987
28 -1.6581 -0.00000
29 -0.5211 0.00000
30 -0.1844 0.00000
31 -0.1338 0.00000
32 0.0500 0.00000
33 0.0888 0.00000
34 0.1114 0.00000
35 0.2489 0.00000
36 0.2882 0.00000
37 0.2890 0.00000
38 0.3554 0.00000
39 0.4558 0.00000
40 0.4602 0.00000
41 0.4634 0.00000
42 0.4720 0.00000
43 0.4977 0.00000
44 0.5139 0.00000
45 0.5484 0.00000
46 0.5930 0.00000
47 0.6558 0.00000
48 0.6579 0.00000
49 0.6896 0.00000
50 0.7188 0.00000
51 0.7305 0.00000
52 0.7873 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.640 27.409 -0.005 0.008 0.000 -0.010 0.014 0.000
27.409 38.255 -0.007 0.011 0.000 -0.013 0.020 0.000
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.124 0.002
0.000 0.000 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.010 -0.013 8.123 0.004 -0.000 15.164 0.007 -0.001
0.014 0.020 0.004 8.124 0.002 0.007 15.165 0.003
0.000 0.000 -0.000 0.002 8.125 -0.001 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.640 27.409 -0.005 0.008 0.000 -0.010 0.014 0.000
27.409 38.255 -0.007 0.011 0.000 -0.013 0.020 0.000
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.124 0.002
0.000 0.000 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.010 -0.013 8.123 0.004 -0.000 15.164 0.007 -0.001
0.014 0.020 0.004 8.124 0.002 0.007 15.165 0.003
0.000 0.000 -0.000 0.002 8.125 -0.001 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.530 -5.941 -0.664 1.180 -0.136 0.285 -0.499 0.061
-5.941 3.251 0.494 -0.870 0.096 -0.195 0.338 -0.041
-0.664 0.494 5.206 0.563 0.061 -1.629 -0.289 -0.021
1.180 -0.870 0.563 5.286 0.266 -0.288 -1.647 -0.130
-0.136 0.096 0.061 0.266 5.625 -0.021 -0.130 -1.816
0.285 -0.195 -1.629 -0.288 -0.021 0.534 0.126 0.007
-0.499 0.338 -0.289 -1.647 -0.130 0.126 0.535 0.055
0.061 -0.041 -0.021 -0.130 -1.816 0.007 0.055 0.613
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1207.97746 2161.61460 1276.77810 19.61463 -229.65394 -227.06984
Hartree 1771.11475 2763.10406 2029.72056 -4.52897 -197.75700 -192.24026
E(xc) -215.73987 -215.51421 -215.60404 0.25227 -0.04816 0.02373
Local -3537.10389 -5495.01486 -3878.70257 -13.95401 428.19646 418.20637
n-local -87.79310 -93.91906 -95.53402 -1.70589 -1.71605 -1.84090
augment 13.54981 15.42524 15.58511 0.39940 0.31495 0.41640
Kinetic 843.94865 860.23280 863.99473 -0.22715 0.62593 2.53974
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1020362 -3.1272722 -2.8179786 -0.1497166 -0.0378108 0.0352313
in kB -0.4141677 -0.4175371 -0.3762418 -0.0199894 -0.0050483 0.0047039
external PRESSURE = -0.4026488 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
-----------------------------------------------------------------------------------------------
-.133E+02 -.235E+02 0.498E+02 0.131E+02 0.248E+02 -.518E+02 0.490E-01 -.134E+01 0.208E+01 0.186E-02 -.226E-02 -.174E-02
0.148E+02 -.450E+01 0.152E+03 -.155E+02 0.193E+01 -.150E+03 0.764E+00 0.268E+01 -.182E+01 0.211E-03 -.322E-02 -.672E-02
-.682E+02 -.191E+03 0.793E+02 0.684E+02 0.191E+03 -.795E+02 -.169E+00 -.475E+00 0.101E+00 0.243E-02 0.351E-02 -.530E-02
0.884E+02 0.211E+03 -.764E+02 -.904E+02 -.216E+03 0.803E+02 0.194E+01 0.488E+01 -.387E+01 0.246E-02 0.359E-04 -.386E-02
-.235E+03 0.560E+02 0.289E+02 0.241E+03 -.575E+02 -.314E+02 -.599E+01 0.156E+01 0.262E+01 -.122E-02 -.219E-02 0.130E-02
0.222E+03 -.101E+03 -.238E+02 -.228E+03 0.103E+03 0.226E+02 0.609E+01 -.202E+01 0.121E+01 -.360E-03 0.747E-04 0.104E-02
0.174E+02 0.140E+02 0.830E+02 -.190E+02 -.160E+02 -.881E+02 0.160E+01 0.199E+01 0.503E+01 0.315E-03 -.280E-03 -.230E-03
-.144E+02 -.552E+02 0.584E+02 0.150E+02 0.585E+02 -.630E+02 -.655E+00 -.329E+01 0.458E+01 0.212E-03 -.279E-03 0.236E-03
-.298E+02 -.600E+02 -.358E+02 0.315E+02 0.623E+02 0.409E+02 -.164E+01 -.229E+01 -.501E+01 0.326E-03 0.406E-03 -.115E-02
-.334E+02 0.771E+02 -.145E+02 0.374E+02 -.809E+02 0.150E+02 -.398E+01 0.387E+01 -.559E+00 0.267E-03 0.386E-03 -.713E-03
0.313E+02 0.182E+02 -.728E+02 -.326E+02 -.163E+02 0.779E+02 0.125E+01 -.192E+01 -.509E+01 0.441E-03 0.258E-04 -.698E-03
0.656E+02 0.563E+02 0.176E+02 -.701E+02 -.588E+02 -.197E+02 0.458E+01 0.249E+01 0.208E+01 0.543E-03 0.279E-03 -.599E-03
-.488E+02 0.703E+02 -.968E+01 0.500E+02 -.756E+02 0.106E+02 -.124E+01 0.537E+01 -.948E+00 -.106E-03 0.132E-03 -.202E-03
-.435E+02 0.129E+01 0.679E+02 0.436E+02 -.381E+00 -.735E+02 -.123E-01 -.906E+00 0.554E+01 -.320E-03 -.348E-03 -.489E-03
-.787E+02 -.302E+02 -.258E+02 0.827E+02 0.334E+02 0.280E+02 -.403E+01 -.320E+01 -.226E+01 -.134E-03 -.376E-03 -.734E-04
0.781E+02 0.314E+02 -.152E+02 -.817E+02 -.355E+02 0.159E+02 0.364E+01 0.417E+01 -.655E+00 -.104E-02 -.937E-03 -.106E-03
0.444E+02 -.618E+02 -.459E+02 -.459E+02 0.660E+02 0.494E+02 0.145E+01 -.423E+01 -.348E+01 -.516E-03 0.102E-02 0.611E-03
0.447E+02 -.410E+02 0.553E+02 -.451E+02 0.429E+02 -.605E+02 0.370E+00 -.190E+01 0.523E+01 -.443E-04 0.475E-03 -.205E-02
0.744E+02 0.150E+03 0.211E+03 -.771E+02 -.150E+03 -.246E+03 0.273E+01 -.322E+00 0.344E+02 0.109E-02 -.282E-03 0.152E-02
-.141E+03 -.110E+01 -.214E+03 0.136E+03 0.690E+01 0.248E+03 0.501E+01 -.582E+01 -.340E+02 0.247E-02 0.369E-02 -.206E-02
0.296E+02 -.112E+03 -.243E+03 -.123E+02 0.117E+03 0.275E+03 -.173E+02 -.465E+01 -.317E+02 0.131E-01 -.109E-03 0.124E-02
-----------------------------------------------------------------------------------------------
0.550E+01 0.536E+01 0.265E+02 0.639E-13 0.853E-13 -.568E-13 -.553E+01 -.534E+01 -.265E+02 0.220E-01 -.244E-03 -.200E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23983 10.37018 10.27598 -0.067860 0.008148 0.035899
6.46000 11.38689 8.73329 0.017983 0.101725 0.073678
6.97306 12.62627 8.80243 -0.057446 -0.095586 -0.113507
5.11745 7.93064 10.67112 -0.053762 -0.100166 0.099519
8.89658 9.82745 10.48092 -0.018455 0.009967 0.081275
3.97155 11.54265 11.07165 0.015378 0.016840 0.036888
6.15203 11.00351 7.75676 -0.007935 -0.059789 -0.058147
7.10032 13.26261 7.92177 0.000277 -0.001046 -0.030929
7.28565 13.06163 9.75337 0.043229 0.056591 0.086677
5.90690 7.16887 10.77948 0.010569 0.006388 -0.010480
4.87308 8.32207 11.67432 0.013990 0.015899 -0.029279
4.21774 7.44555 10.26036 0.043103 0.035122 -0.035805
9.13715 8.76791 10.66709 -0.016783 0.009512 0.005396
8.88458 10.00361 9.39382 0.016121 0.002373 -0.054513
9.68730 10.45384 10.92359 -0.017021 -0.033499 0.004578
3.25608 10.71354 11.20042 -0.012583 -0.006465 -0.004963
3.68939 12.36255 11.74735 -0.000843 -0.003999 0.025776
3.90700 11.90985 10.03308 -0.040845 0.013104 -0.005414
5.53556 8.96042 9.77703 0.056657 0.044012 -0.072806
7.65286 10.16657 11.09436 0.020993 -0.010920 -0.015354
5.29772 11.12874 11.40277 0.055233 -0.008211 -0.018492
-----------------------------------------------------------------------------------
total drift: -0.007105 0.024413 -0.012857
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5137291479 eV
energy without entropy= -116.5254436241 energy(sigma->0) = -116.51763397
d Force = 0.1629260E-02[-0.336E-03, 0.359E-02] d Energy = 0.1637667E-02-0.841E-05
d Force = 0.2038533E+00[ 0.210E+00, 0.197E+00] d Ewald = 0.2038551E+00-0.173E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001638 1 .order -0.001629 -0.003595 0.000336
(g-gl).g = 0.859E-02 g.g = 0.827E-02 gl.gl = 0.102E-01
g(Force) = 0.827E-02 g(Stress)= 0.000E+00 ortho =-0.534E-04
gamma = 0.84582
trial = 0.43709
opt step = 0.39970 (harmonic = 0.39970) maximal distance =0.00710420
next E = -116.513735 (d E = -0.00164)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2306517E-04 (-0.4312333E-03)
number of electron 54.0000029 magnetization 0.0000000
augmentation part 2.4809034 magnetization -0.0000000
free energy = -0.116513742854E+03 energy without entropy= -0.116525458202E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.9680798E-05 (-0.9221572E-05)
number of electron 54.0000029 magnetization 0.0000000
augmentation part 2.4809034 magnetization -0.0000000
free energy = -0.116513752535E+03 energy without entropy= -0.116525468085E+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 -93.7910 2 -58.4555 3 -58.8671 4 -59.5553 5 -59.5464
6 -59.5037 7 -41.9636 8 -42.0820 9 -42.0638 10 -41.8013
11 -41.8402 12 -41.8255 13 -41.7905 14 -41.8757 15 -41.7815
16 -41.7749 17 -41.7876 18 -41.8160 19 -80.3244 20 -80.2729
21 -80.2110
E-fermi : -6.0324 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 -25.4564 1.00000
2 -24.8154 1.00000
3 -24.7480 1.00000
4 -18.8288 1.00000
5 -17.0964 1.00000
6 -16.6877 1.00000
7 -16.4176 1.00000
8 -14.1792 1.00000
9 -12.9247 1.00000
10 -11.8295 1.00000
11 -11.5676 1.00000
12 -11.4465 1.00000
13 -10.8664 1.00000
14 -10.8035 1.00000
15 -10.6727 1.00000
16 -10.4991 1.00000
17 -10.3972 1.00000
18 -10.2354 1.00000
19 -9.6777 1.00000
20 -8.3024 1.00000
21 -7.7199 1.00000
22 -7.5003 1.00000
23 -6.9435 1.00000
24 -6.8354 1.00000
25 -6.7450 1.00000
26 -6.6211 1.00013
27 -6.2007 0.99987
28 -1.6562 -0.00000
29 -0.5214 0.00000
30 -0.1855 0.00000
31 -0.1348 0.00000
32 0.0503 0.00000
33 0.0880 0.00000
34 0.1113 0.00000
35 0.2495 0.00000
36 0.2895 0.00000
37 0.2901 0.00000
38 0.3551 0.00000
39 0.4566 0.00000
40 0.4608 0.00000
41 0.4641 0.00000
42 0.4728 0.00000
43 0.4985 0.00000
44 0.5146 0.00000
45 0.5496 0.00000
46 0.5944 0.00000
47 0.6582 0.00000
48 0.6594 0.00000
49 0.6903 0.00000
50 0.7200 0.00000
51 0.7314 0.00000
52 0.7875 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4564 1.00000
2 -24.8154 1.00000
3 -24.7480 1.00000
4 -18.8288 1.00000
5 -17.0964 1.00000
6 -16.6877 1.00000
7 -16.4176 1.00000
8 -14.1792 1.00000
9 -12.9247 1.00000
10 -11.8295 1.00000
11 -11.5676 1.00000
12 -11.4465 1.00000
13 -10.8664 1.00000
14 -10.8035 1.00000
15 -10.6727 1.00000
16 -10.4991 1.00000
17 -10.3972 1.00000
18 -10.2354 1.00000
19 -9.6777 1.00000
20 -8.3024 1.00000
21 -7.7199 1.00000
22 -7.5003 1.00000
23 -6.9435 1.00000
24 -6.8354 1.00000
25 -6.7450 1.00000
26 -6.6211 1.00013
27 -6.2007 0.99987
28 -1.6562 -0.00000
29 -0.5214 0.00000
30 -0.1855 0.00000
31 -0.1348 0.00000
32 0.0503 0.00000
33 0.0880 0.00000
34 0.1113 0.00000
35 0.2495 0.00000
36 0.2895 0.00000
37 0.2901 0.00000
38 0.3551 0.00000
39 0.4566 0.00000
40 0.4608 0.00000
41 0.4641 0.00000
42 0.4728 0.00000
43 0.4985 0.00000
44 0.5146 0.00000
45 0.5496 0.00000
46 0.5944 0.00000
47 0.6582 0.00000
48 0.6594 0.00000
49 0.6903 0.00000
50 0.7200 0.00000
51 0.7314 0.00000
52 0.7875 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.640 27.409 -0.005 0.008 0.000 -0.010 0.014 0.000
27.409 38.255 -0.007 0.011 0.000 -0.013 0.020 0.000
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.124 0.002
0.000 0.000 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.010 -0.013 8.123 0.004 -0.000 15.164 0.007 -0.001
0.014 0.020 0.004 8.124 0.002 0.007 15.165 0.003
0.000 0.000 -0.000 0.002 8.125 -0.001 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.640 27.409 -0.005 0.008 0.000 -0.010 0.014 0.000
27.409 38.255 -0.007 0.011 0.000 -0.013 0.020 0.000
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.124 0.002
0.000 0.000 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.010 -0.013 8.123 0.004 -0.000 15.164 0.007 -0.001
0.014 0.020 0.004 8.124 0.002 0.007 15.165 0.003
0.000 0.000 -0.000 0.002 8.125 -0.001 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.534 -5.943 -0.663 1.180 -0.135 0.284 -0.499 0.060
-5.943 3.252 0.493 -0.870 0.096 -0.194 0.338 -0.040
-0.663 0.493 5.206 0.562 0.059 -1.629 -0.288 -0.020
1.180 -0.870 0.562 5.287 0.266 -0.288 -1.647 -0.130
-0.135 0.096 0.059 0.266 5.627 -0.020 -0.130 -1.817
0.284 -0.194 -1.629 -0.288 -0.020 0.534 0.126 0.006
-0.499 0.338 -0.288 -1.647 -0.130 0.126 0.535 0.055
0.060 -0.040 -0.020 -0.130 -1.817 0.006 0.055 0.614
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
------------------------ 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 1208.19385 2161.63467 1276.55959 19.53323 -229.78172 -227.10501
Hartree 1771.21224 2763.13047 2029.60689 -4.56417 -197.87163 -192.27400
E(xc) -215.73914 -215.51403 -215.60366 0.25208 -0.04829 0.02378
Local -3537.40350 -5495.05521 -3878.38931 -13.83685 428.43756 418.27432
n-local -87.79117 -93.91619 -95.53244 -1.70626 -1.71717 -1.84234
augment 13.54948 15.42568 15.58548 0.39963 0.31525 0.41667
Kinetic 843.93719 860.22988 863.99524 -0.22325 0.63692 2.54706
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0969000 -3.1205751 -2.8340739 -0.1455916 -0.0290788 0.0404695
in kB -0.4134819 -0.4166429 -0.3783908 -0.0194386 -0.0038824 0.0054033
external PRESSURE = -0.4028385 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
-----------------------------------------------------------------------------------------------
-.133E+02 -.235E+02 0.497E+02 0.132E+02 0.248E+02 -.518E+02 0.497E-01 -.134E+01 0.208E+01 0.929E-03 -.247E-02 -.155E-02
0.148E+02 -.447E+01 0.152E+03 -.155E+02 0.189E+01 -.150E+03 0.760E+00 0.267E+01 -.182E+01 -.162E-02 -.825E-02 -.875E-02
-.683E+02 -.191E+03 0.793E+02 0.684E+02 0.191E+03 -.795E+02 -.163E+00 -.463E+00 0.106E+00 0.321E-02 0.545E-02 -.679E-02
0.883E+02 0.211E+03 -.763E+02 -.903E+02 -.216E+03 0.803E+02 0.194E+01 0.488E+01 -.387E+01 0.419E-02 0.375E-02 -.863E-02
-.235E+03 0.559E+02 0.289E+02 0.241E+03 -.575E+02 -.314E+02 -.599E+01 0.156E+01 0.262E+01 -.906E-03 -.222E-02 0.439E-02
0.222E+03 -.101E+03 -.238E+02 -.228E+03 0.103E+03 0.226E+02 0.609E+01 -.202E+01 0.121E+01 -.102E-02 0.920E-03 0.629E-02
0.174E+02 0.140E+02 0.830E+02 -.190E+02 -.160E+02 -.881E+02 0.160E+01 0.199E+01 0.502E+01 0.598E-03 -.466E-03 -.239E-03
-.144E+02 -.552E+02 0.584E+02 0.150E+02 0.585E+02 -.630E+02 -.655E+00 -.329E+01 0.457E+01 -.363E-04 -.100E-02 -.229E-03
-.298E+02 -.600E+02 -.358E+02 0.315E+02 0.623E+02 0.409E+02 -.164E+01 -.229E+01 -.501E+01 0.107E-03 0.143E-03 -.151E-02
-.334E+02 0.771E+02 -.145E+02 0.374E+02 -.809E+02 0.150E+02 -.398E+01 0.387E+01 -.558E+00 0.310E-03 0.900E-03 -.155E-02
0.313E+02 0.182E+02 -.728E+02 -.326E+02 -.163E+02 0.779E+02 0.125E+01 -.192E+01 -.509E+01 0.535E-03 0.277E-03 -.128E-02
0.656E+02 0.563E+02 0.176E+02 -.701E+02 -.588E+02 -.197E+02 0.459E+01 0.249E+01 0.208E+01 0.111E-02 0.534E-03 -.142E-02
-.488E+02 0.703E+02 -.966E+01 0.500E+02 -.756E+02 0.106E+02 -.124E+01 0.537E+01 -.946E+00 -.865E-03 0.461E-03 0.786E-03
-.435E+02 0.128E+01 0.679E+02 0.436E+02 -.369E+00 -.735E+02 -.110E-01 -.908E+00 0.554E+01 -.117E-03 -.315E-03 -.965E-04
-.787E+02 -.302E+02 -.257E+02 0.827E+02 0.334E+02 0.280E+02 -.403E+01 -.320E+01 -.226E+01 -.345E-03 -.588E-03 0.863E-03
0.781E+02 0.314E+02 -.152E+02 -.818E+02 -.355E+02 0.159E+02 0.364E+01 0.417E+01 -.655E+00 -.461E-03 -.909E-03 0.118E-02
0.445E+02 -.618E+02 -.459E+02 -.459E+02 0.661E+02 0.494E+02 0.146E+01 -.423E+01 -.347E+01 -.876E-06 0.329E-03 0.172E-02
0.446E+02 -.410E+02 0.553E+02 -.451E+02 0.429E+02 -.605E+02 0.368E+00 -.190E+01 0.523E+01 -.384E-03 0.855E-03 -.109E-02
0.744E+02 0.150E+03 0.211E+03 -.771E+02 -.150E+03 -.246E+03 0.273E+01 -.302E+00 0.344E+02 -.410E-02 -.192E-02 0.834E-02
-.141E+03 -.102E+01 -.214E+03 0.136E+03 0.679E+01 0.248E+03 0.501E+01 -.580E+01 -.340E+02 0.220E-02 0.193E-01 0.382E-03
0.296E+02 -.112E+03 -.243E+03 -.123E+02 0.117E+03 0.275E+03 -.173E+02 -.464E+01 -.317E+02 0.232E-01 0.393E-02 0.527E-02
-----------------------------------------------------------------------------------------------
0.549E+01 0.530E+01 0.265E+02 -.924E-13 0.000E+00 -.568E-13 -.552E+01 -.529E+01 -.265E+02 0.265E-01 0.187E-01 -.393E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23983 10.37010 10.27618 -0.068139 0.007663 0.032777
6.46011 11.38709 8.73362 0.008630 0.083173 0.065947
6.97300 12.62615 8.80262 -0.044758 -0.067629 -0.105915
5.11730 7.93054 10.67147 -0.049085 -0.094481 0.092888
8.89664 9.82740 10.48077 -0.018942 0.010672 0.077905
3.97161 11.54255 11.07134 0.011623 0.020231 0.035340
6.15181 11.00360 7.75704 -0.005856 -0.058019 -0.053875
7.10043 13.26297 7.92199 -0.001495 -0.006944 -0.025242
7.28576 13.06167 9.75391 0.039840 0.051579 0.075632
5.90673 7.16871 10.77973 0.010565 0.006752 -0.010210
4.87312 8.32220 11.67462 0.013821 0.015867 -0.029767
4.21761 7.44554 10.26070 0.041766 0.034894 -0.036035
9.13769 8.76786 10.66669 -0.018396 0.010994 0.006015
8.88437 10.00377 9.39367 0.016229 0.001369 -0.053663
9.68730 10.45406 10.92317 -0.017219 -0.033817 0.005870
3.25595 10.71377 11.20008 -0.015137 -0.010499 -0.004856
3.68926 12.36260 11.74669 -0.000864 -0.001862 0.028223
3.90741 11.90965 10.03280 -0.042148 0.013697 -0.008591
5.53563 8.96037 9.77687 0.053469 0.037320 -0.063092
7.65286 10.16614 11.09434 0.023662 -0.011079 -0.014590
5.29740 11.12858 11.40269 0.062434 -0.009880 -0.014760
-----------------------------------------------------------------------------------
total drift: -0.006552 0.025764 -0.011714
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5137525348 eV
energy without entropy= -116.5254680853 energy(sigma->0) = -116.51765772
d Force = 0.1446629E-04[ 0.167E-06, 0.288E-04] d Energy = 0.2338689E-04-0.892E-05
d Force =-0.1795353E-01[-0.179E-01,-0.180E-01] d Ewald =-0.1795353E-01 0.117E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9086264E-03 (-0.2723203E-01)
number of electron 54.0000026 magnetization 0.0000000
augmentation part 2.4803005 magnetization 0.0000000
free energy = -0.116514651480E+03 energy without entropy= -0.116526364736E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4134034E-03 (-0.6012483E-03)
number of electron 54.0000026 magnetization 0.0000000
augmentation part 2.4806105 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0237
1.0237
free energy = -0.116515064884E+03 energy without entropy= -0.116526773778E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.4887519E-04 (-0.2366693E-04)
number of electron 54.0000026 magnetization 0.0000000
augmentation part 2.4805684 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5340
0.9982 2.0698
free energy = -0.116515016009E+03 energy without entropy= -0.116526721952E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2617655E-04 (-0.1387147E-04)
number of electron 54.0000026 magnetization 0.0000000
augmentation part 2.4803212 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3871
2.2139 0.9737 0.9737
free energy = -0.116515042185E+03 energy without entropy= -0.116526747538E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1580083E-05 (-0.2749664E-05)
number of electron 54.0000026 magnetization 0.0000000
augmentation part 2.4803212 magnetization -0.0000000
free energy = -0.116515043765E+03 energy without entropy= -0.116526748844E+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 -93.7848 2 -58.4519 3 -58.8609 4 -59.5575 5 -59.5365
6 -59.5170 7 -41.9442 8 -42.1017 9 -42.0422 10 -41.8158
11 -41.8611 12 -41.8450 13 -41.7851 14 -41.8450 15 -41.7819
16 -41.7709 17 -41.7983 18 -41.8119 19 -80.3260 20 -80.2612
21 -80.2132
E-fermi : -6.0320 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 -25.4513 1.00000
2 -24.8116 1.00000
3 -24.7377 1.00000
4 -18.8284 1.00000
5 -17.0962 1.00000
6 -16.6977 1.00000
7 -16.4133 1.00000
8 -14.1720 1.00000
9 -12.9174 1.00000
10 -11.8283 1.00000
11 -11.5611 1.00000
12 -11.4444 1.00000
13 -10.8668 1.00000
14 -10.8055 1.00000
15 -10.6727 1.00000
16 -10.5002 1.00000
17 -10.3958 1.00000
18 -10.2308 1.00000
19 -9.6679 1.00000
20 -8.2991 1.00000
21 -7.7273 1.00000
22 -7.5020 1.00000
23 -6.9428 1.00000
24 -6.8324 1.00000
25 -6.7452 1.00000
26 -6.6244 1.00012
27 -6.2003 0.99988
28 -1.6491 -0.00000
29 -0.5257 0.00000
30 -0.1906 0.00000
31 -0.1407 0.00000
32 0.0499 0.00000
33 0.0868 0.00000
34 0.1066 0.00000
35 0.2509 0.00000
36 0.2903 0.00000
37 0.2923 0.00000
38 0.3524 0.00000
39 0.4484 0.00000
40 0.4562 0.00000
41 0.4646 0.00000
42 0.4722 0.00000
43 0.4977 0.00000
44 0.5122 0.00000
45 0.5576 0.00000
46 0.5941 0.00000
47 0.6509 0.00000
48 0.6632 0.00000
49 0.6949 0.00000
50 0.7206 0.00000
51 0.7337 0.00000
52 0.7858 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 -24.8116 1.00000
3 -24.7377 1.00000
4 -18.8284 1.00000
5 -17.0962 1.00000
6 -16.6977 1.00000
7 -16.4133 1.00000
8 -14.1720 1.00000
9 -12.9174 1.00000
10 -11.8283 1.00000
11 -11.5611 1.00000
12 -11.4444 1.00000
13 -10.8668 1.00000
14 -10.8055 1.00000
15 -10.6727 1.00000
16 -10.5002 1.00000
17 -10.3958 1.00000
18 -10.2308 1.00000
19 -9.6679 1.00000
20 -8.2991 1.00000
21 -7.7273 1.00000
22 -7.5020 1.00000
23 -6.9428 1.00000
24 -6.8324 1.00000
25 -6.7452 1.00000
26 -6.6244 1.00012
27 -6.2003 0.99988
28 -1.6491 -0.00000
29 -0.5257 0.00000
30 -0.1906 0.00000
31 -0.1408 0.00000
32 0.0499 0.00000
33 0.0868 0.00000
34 0.1066 0.00000
35 0.2509 0.00000
36 0.2903 0.00000
37 0.2923 0.00000
38 0.3524 0.00000
39 0.4484 0.00000
40 0.4562 0.00000
41 0.4646 0.00000
42 0.4722 0.00000
43 0.4977 0.00000
44 0.5122 0.00000
45 0.5576 0.00000
46 0.5941 0.00000
47 0.6509 0.00000
48 0.6632 0.00000
49 0.6949 0.00000
50 0.7206 0.00000
51 0.7337 0.00000
52 0.7858 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.639 27.408 -0.005 0.008 -0.000 -0.010 0.014 -0.000
27.408 38.254 -0.007 0.011 -0.000 -0.013 0.020 -0.000
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.124 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.010 -0.013 8.123 0.004 -0.000 15.164 0.007 -0.001
0.014 0.020 0.004 8.124 0.002 0.007 15.165 0.003
-0.000 -0.000 -0.000 0.002 8.125 -0.001 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.639 27.408 -0.005 0.008 -0.000 -0.010 0.014 -0.000
27.408 38.254 -0.007 0.011 -0.000 -0.013 0.020 -0.000
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.124 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.010 -0.013 8.123 0.004 -0.000 15.164 0.007 -0.001
0.014 0.020 0.004 8.124 0.002 0.007 15.165 0.003
-0.000 -0.000 -0.000 0.002 8.125 -0.001 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.549 -5.952 -0.661 1.184 -0.161 0.283 -0.501 0.071
-5.952 3.258 0.492 -0.872 0.111 -0.194 0.339 -0.046
-0.661 0.492 5.226 0.580 0.064 -1.636 -0.295 -0.022
1.184 -0.872 0.580 5.299 0.251 -0.294 -1.652 -0.125
-0.161 0.111 0.064 0.251 5.617 -0.023 -0.125 -1.813
0.283 -0.194 -1.636 -0.294 -0.023 0.536 0.129 0.007
-0.501 0.339 -0.295 -1.652 -0.125 0.129 0.537 0.053
0.071 -0.046 -0.022 -0.125 -1.813 0.007 0.053 0.612
total augmentation occupancy for first ion, spin component: 2
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0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
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0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
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0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
------------------------ 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 1206.85887 2161.52275 1277.51299 19.69110 -228.19221 -227.33514
Hartree 1770.38205 2762.58573 2030.60132 -4.49122 -197.23530 -191.98217
E(xc) -215.73425 -215.51148 -215.59944 0.25174 -0.04608 0.02494
Local -3535.25740 -5494.30412 -3880.45288 -14.07710 426.35292 418.12651
n-local -87.79990 -93.85587 -95.48302 -1.69583 -1.69231 -1.86512
augment 13.54836 15.41807 15.58510 0.39974 0.30963 0.41812
Kinetic 843.94288 860.18985 863.94038 -0.22180 0.51547 2.50797
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1152337 -3.0109157 -2.9513991 -0.1433748 0.0121153 -0.1048819
in kB -0.4159297 -0.4020017 -0.3940554 -0.0191427 0.0016176 -0.0140033
external PRESSURE = -0.4039956 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
-----------------------------------------------------------------------------------------------
-.133E+02 -.233E+02 0.501E+02 0.131E+02 0.247E+02 -.521E+02 0.181E+00 -.135E+01 0.204E+01 -.591E-02 -.304E-02 0.217E-02
0.151E+02 -.429E+01 0.152E+03 -.159E+02 0.166E+01 -.150E+03 0.757E+00 0.264E+01 -.188E+01 -.375E-02 -.230E-03 -.160E-02
-.683E+02 -.191E+03 0.794E+02 0.684E+02 0.191E+03 -.795E+02 -.159E+00 -.454E+00 0.167E+00 -.371E-02 -.997E-03 -.529E-02
0.882E+02 0.211E+03 -.761E+02 -.902E+02 -.216E+03 0.800E+02 0.196E+01 0.492E+01 -.389E+01 -.316E-02 -.216E-02 0.622E-03
-.235E+03 0.561E+02 0.290E+02 0.241E+03 -.576E+02 -.316E+02 -.599E+01 0.156E+01 0.256E+01 -.310E-02 -.261E-02 0.381E-02
0.222E+03 -.101E+03 -.242E+02 -.228E+03 0.103E+03 0.231E+02 0.609E+01 -.204E+01 0.117E+01 -.329E-02 -.145E-02 0.213E-02
0.172E+02 0.141E+02 0.829E+02 -.188E+02 -.161E+02 -.879E+02 0.158E+01 0.198E+01 0.500E+01 -.704E-03 0.152E-04 0.113E-03
-.144E+02 -.552E+02 0.585E+02 0.150E+02 0.586E+02 -.632E+02 -.659E+00 -.331E+01 0.461E+01 -.476E-03 0.104E-03 -.408E-03
-.298E+02 -.600E+02 -.357E+02 0.314E+02 0.623E+02 0.407E+02 -.163E+01 -.228E+01 -.498E+01 -.556E-03 0.496E-03 0.615E-04
-.335E+02 0.770E+02 -.144E+02 0.376E+02 -.809E+02 0.149E+02 -.401E+01 0.387E+01 -.552E+00 -.140E-02 0.201E-03 0.378E-04
0.314E+02 0.181E+02 -.728E+02 -.326E+02 -.162E+02 0.780E+02 0.126E+01 -.194E+01 -.511E+01 -.533E-03 -.408E-03 -.625E-03
0.656E+02 0.563E+02 0.178E+02 -.702E+02 -.588E+02 -.199E+02 0.460E+01 0.249E+01 0.210E+01 0.241E-03 0.290E-03 0.521E-03
-.487E+02 0.704E+02 -.973E+01 0.499E+02 -.758E+02 0.107E+02 -.123E+01 0.538E+01 -.949E+00 -.410E-03 -.706E-03 0.403E-03
-.436E+02 0.140E+01 0.678E+02 0.437E+02 -.511E+00 -.733E+02 -.237E-01 -.890E+00 0.550E+01 -.528E-03 -.469E-03 -.372E-03
-.788E+02 -.301E+02 -.258E+02 0.829E+02 0.333E+02 0.281E+02 -.405E+01 -.319E+01 -.227E+01 -.723E-04 -.261E-03 0.516E-03
0.779E+02 0.314E+02 -.152E+02 -.815E+02 -.355E+02 0.159E+02 0.361E+01 0.416E+01 -.647E+00 -.152E-02 -.136E-02 0.214E-03
0.444E+02 -.617E+02 -.460E+02 -.458E+02 0.659E+02 0.495E+02 0.145E+01 -.422E+01 -.349E+01 -.121E-02 0.776E-03 0.800E-03
0.447E+02 -.409E+02 0.551E+02 -.452E+02 0.428E+02 -.603E+02 0.386E+00 -.189E+01 0.521E+01 -.970E-03 0.149E-03 -.126E-02
0.745E+02 0.151E+03 0.211E+03 -.772E+02 -.150E+03 -.245E+03 0.273E+01 -.214E+00 0.343E+02 -.535E-02 -.246E-02 0.256E-02
-.140E+03 -.161E+01 -.213E+03 0.135E+03 0.757E+01 0.247E+03 0.514E+01 -.595E+01 -.339E+02 -.427E-02 -.166E-02 0.249E-02
0.300E+02 -.113E+03 -.243E+03 -.128E+02 0.117E+03 0.275E+03 -.173E+02 -.474E+01 -.317E+02 0.570E-02 -.616E-02 0.321E-02
-----------------------------------------------------------------------------------------------
0.530E+01 0.551E+01 0.266E+02 0.568E-13 0.000E+00 -.568E-13 -.527E+01 -.547E+01 -.267E+02 -.350E-01 -.220E-01 0.101E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23843 10.37080 10.27546 0.023047 0.008571 0.030695
6.45952 11.38740 8.73273 -0.022993 0.013345 -0.007592
6.97248 12.62559 8.79915 -0.019080 -0.043176 0.023559
5.11726 7.92928 10.67096 -0.002564 -0.033650 0.031423
8.89582 9.82794 10.48340 -0.017596 -0.000739 -0.023469
3.97144 11.54362 11.07417 0.038564 -0.029911 0.014634
6.15317 11.00181 7.75403 0.004751 -0.037426 0.007123
7.09966 13.26032 7.92000 0.010339 0.036735 -0.088714
7.28578 13.06248 9.75177 0.021027 0.032003 0.022969
5.90812 7.16991 10.77781 0.017616 -0.012954 -0.003454
4.87312 8.32165 11.67196 0.000244 0.022943 0.017229
4.21937 7.44631 10.25761 0.010423 0.010497 -0.042750
9.13362 8.76842 10.66962 -0.006210 -0.012255 0.008639
8.88614 10.00269 9.39360 0.018246 -0.002910 0.014967
9.68695 10.45184 10.92623 0.006995 -0.012377 0.014787
3.25658 10.71194 11.20231 0.020188 0.029812 -0.002158
3.69012 12.36220 11.75185 0.002465 -0.009606 0.021306
3.90375 11.91130 10.03452 -0.026271 0.003507 0.037965
5.53625 8.96148 9.77668 0.030793 -0.007546 -0.055411
7.65334 10.16885 11.09415 -0.047257 0.003858 -0.017328
5.30090 11.12950 11.40296 -0.062727 0.041278 -0.004420
-----------------------------------------------------------------------------------
total drift: -0.003116 0.021705 -0.012651
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5150437652 eV
energy without entropy= -116.5267488437 energy(sigma->0) = -116.51894546
d Force = 0.1285502E-02[ 0.340E-03, 0.223E-02] d Energy = 0.1291230E-02-0.573E-05
d Force = 0.4934156E+00[ 0.496E+00, 0.491E+00] d Ewald = 0.4934158E+00-0.208E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001291 1 .order -0.001286 -0.002231 -0.000340
(g-gl).g = 0.496E-02 g.g = 0.519E-02 gl.gl = 0.827E-02
g(Force) = 0.519E-02 g(Stress)= 0.000E+00 ortho =-0.448E-05
gamma = 0.59938
trial = 0.42962
opt step = 0.50699 (harmonic = 0.50699) maximal distance =0.00609141
next E = -116.515069 (d E = -0.00132)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1969174E-04 (-0.8831763E-03)
number of electron 54.0000026 magnetization 0.0000000
augmentation part 2.4803636 magnetization -0.0000000
free energy = -0.116515061877E+03 energy without entropy= -0.116526766223E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1365204E-04 (-0.2005297E-04)
number of electron 54.0000026 magnetization 0.0000000
augmentation part 2.4804142 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0388
1.0388
free energy = -0.116515075529E+03 energy without entropy= -0.116526779166E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 3) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1621536E-05 (-0.6106299E-06)
number of electron 54.0000026 magnetization 0.0000000
augmentation part 2.4804142 magnetization -0.0000000
free energy = -0.116515073907E+03 energy without entropy= -0.116526777056E+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 -93.7840 2 -58.4518 3 -58.8597 4 -59.5591 5 -59.5342
6 -59.5171 7 -41.9404 8 -42.1057 9 -42.0359 10 -41.8192
11 -41.8651 12 -41.8493 13 -41.7837 14 -41.8376 15 -41.7815
16 -41.7702 17 -41.8009 18 -41.8104 19 -80.3267 20 -80.2592
21 -80.2148
E-fermi : -6.0321 XC(G=0): -0.2599 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4506 1.00000
2 -24.8109 1.00000
3 -24.7361 1.00000
4 -18.8283 1.00000
5 -17.0961 1.00000
6 -16.7000 1.00000
7 -16.4121 1.00000
8 -14.1702 1.00000
9 -12.9159 1.00000
10 -11.8283 1.00000
11 -11.5597 1.00000
12 -11.4438 1.00000
13 -10.8671 1.00000
14 -10.8060 1.00000
15 -10.6724 1.00000
16 -10.5004 1.00000
17 -10.3957 1.00000
18 -10.2299 1.00000
19 -9.6659 1.00000
20 -8.2982 1.00000
21 -7.7289 1.00000
22 -7.5023 1.00000
23 -6.9426 1.00000
24 -6.8321 1.00000
25 -6.7452 1.00000
26 -6.6251 1.00011
27 -6.2004 0.99988
28 -1.6475 -0.00000
29 -0.5261 0.00000
30 -0.1907 0.00000
31 -0.1413 0.00000
32 0.0494 0.00000
33 0.0878 0.00000
34 0.1056 0.00000
35 0.2489 0.00000
36 0.2891 0.00000
37 0.2934 0.00000
38 0.3503 0.00000
39 0.4467 0.00000
40 0.4563 0.00000
41 0.4636 0.00000
42 0.4725 0.00000
43 0.4966 0.00000
44 0.5133 0.00000
45 0.5547 0.00000
46 0.5922 0.00000
47 0.6491 0.00000
48 0.6627 0.00000
49 0.6969 0.00000
50 0.7188 0.00000
51 0.7330 0.00000
52 0.7871 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4506 1.00000
2 -24.8109 1.00000
3 -24.7361 1.00000
4 -18.8283 1.00000
5 -17.0961 1.00000
6 -16.7000 1.00000
7 -16.4121 1.00000
8 -14.1702 1.00000
9 -12.9159 1.00000
10 -11.8283 1.00000
11 -11.5597 1.00000
12 -11.4438 1.00000
13 -10.8671 1.00000
14 -10.8060 1.00000
15 -10.6724 1.00000
16 -10.5004 1.00000
17 -10.3957 1.00000
18 -10.2299 1.00000
19 -9.6659 1.00000
20 -8.2982 1.00000
21 -7.7289 1.00000
22 -7.5023 1.00000
23 -6.9426 1.00000
24 -6.8321 1.00000
25 -6.7452 1.00000
26 -6.6251 1.00011
27 -6.2004 0.99988
28 -1.6475 -0.00000
29 -0.5261 0.00000
30 -0.1907 0.00000
31 -0.1413 0.00000
32 0.0493 0.00000
33 0.0878 0.00000
34 0.1056 0.00000
35 0.2489 0.00000
36 0.2891 0.00000
37 0.2934 0.00000
38 0.3502 0.00000
39 0.4467 0.00000
40 0.4562 0.00000
41 0.4636 0.00000
42 0.4725 0.00000
43 0.4966 0.00000
44 0.5133 0.00000
45 0.5547 0.00000
46 0.5922 0.00000
47 0.6491 0.00000
48 0.6627 0.00000
49 0.6969 0.00000
50 0.7188 0.00000
51 0.7330 0.00000
52 0.7871 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.639 27.408 -0.005 0.008 -0.000 -0.010 0.014 -0.000
27.408 38.254 -0.007 0.011 -0.000 -0.013 0.020 -0.000
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.124 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.010 -0.013 8.123 0.004 -0.000 15.164 0.007 -0.001
0.014 0.020 0.004 8.124 0.002 0.007 15.165 0.003
-0.000 -0.000 -0.000 0.002 8.125 -0.001 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.639 27.408 -0.005 0.008 -0.000 -0.010 0.014 -0.000
27.408 38.254 -0.007 0.011 -0.000 -0.013 0.020 -0.000
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.124 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.010 -0.013 8.123 0.004 -0.000 15.164 0.007 -0.001
0.014 0.020 0.004 8.124 0.002 0.007 15.165 0.003
-0.000 -0.000 -0.000 0.002 8.125 -0.001 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.557 -5.957 -0.660 1.186 -0.168 0.283 -0.502 0.073
-5.957 3.261 0.491 -0.873 0.115 -0.193 0.339 -0.048
-0.660 0.491 5.230 0.584 0.066 -1.638 -0.296 -0.023
1.186 -0.873 0.584 5.303 0.248 -0.296 -1.653 -0.124
-0.168 0.115 0.066 0.248 5.616 -0.023 -0.124 -1.813
0.283 -0.193 -1.638 -0.296 -0.023 0.537 0.129 0.007
-0.502 0.339 -0.296 -1.653 -0.124 0.129 0.537 0.053
0.073 -0.048 -0.023 -0.124 -1.813 0.007 0.053 0.612
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
------------------------ 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 1206.61753 2161.50228 1277.68542 19.71931 -227.90656 -227.37552
Hartree 1770.23546 2762.49482 2030.79349 -4.47650 -197.12001 -191.92897
E(xc) -215.73320 -215.51094 -215.59850 0.25165 -0.04573 0.02516
Local -3534.86776 -5494.16859 -3880.83118 -14.12049 425.97578 418.09925
n-local -87.80362 -93.84609 -95.47603 -1.69441 -1.68812 -1.87008
augment 13.54957 15.41805 15.58651 0.39975 0.30859 0.41851
Kinetic 843.94871 860.18517 863.93976 -0.22185 0.49376 2.50338
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1091697 -2.9811521 -2.9563792 -0.1425383 0.0177160 -0.1282706
in kB -0.4151201 -0.3980279 -0.3947203 -0.0190310 0.0023653 -0.0171260
external PRESSURE = -0.4026228 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
-----------------------------------------------------------------------------------------------
-.133E+02 -.233E+02 0.501E+02 0.131E+02 0.247E+02 -.521E+02 0.206E+00 -.135E+01 0.203E+01 -.584E-02 -.249E-02 0.361E-03
0.152E+02 -.425E+01 0.152E+03 -.159E+02 0.162E+01 -.150E+03 0.756E+00 0.264E+01 -.188E+01 -.359E-02 -.940E-03 0.185E-02
-.683E+02 -.191E+03 0.794E+02 0.684E+02 0.191E+03 -.795E+02 -.160E+00 -.454E+00 0.177E+00 -.117E-02 0.255E-02 0.497E-02
0.882E+02 0.211E+03 -.760E+02 -.902E+02 -.216E+03 0.799E+02 0.196E+01 0.492E+01 -.390E+01 -.356E-02 -.854E-03 0.250E-02
-.235E+03 0.561E+02 0.290E+02 0.241E+03 -.577E+02 -.316E+02 -.599E+01 0.156E+01 0.255E+01 -.305E-03 -.112E-02 -.455E-02
0.222E+03 -.101E+03 -.243E+02 -.228E+03 0.103E+03 0.231E+02 0.609E+01 -.205E+01 0.116E+01 -.458E-02 -.170E-02 -.419E-02
0.172E+02 0.141E+02 0.829E+02 -.188E+02 -.161E+02 -.879E+02 0.157E+01 0.198E+01 0.499E+01 -.102E-02 -.237E-03 0.357E-04
-.144E+02 -.552E+02 0.585E+02 0.150E+02 0.586E+02 -.633E+02 -.660E+00 -.332E+01 0.461E+01 -.815E-04 0.125E-02 0.508E-04
-.298E+02 -.600E+02 -.357E+02 0.314E+02 0.623E+02 0.407E+02 -.163E+01 -.228E+01 -.498E+01 -.668E-03 0.222E-03 0.784E-04
-.336E+02 0.770E+02 -.144E+02 0.376E+02 -.809E+02 0.149E+02 -.401E+01 0.387E+01 -.551E+00 -.880E-03 -.474E-03 0.630E-03
0.314E+02 0.181E+02 -.729E+02 -.326E+02 -.162E+02 0.780E+02 0.126E+01 -.194E+01 -.511E+01 -.835E-03 -.131E-03 0.439E-03
0.656E+02 0.563E+02 0.178E+02 -.702E+02 -.588E+02 -.199E+02 0.460E+01 0.249E+01 0.211E+01 -.854E-03 -.117E-03 0.731E-03
-.486E+02 0.704E+02 -.974E+01 0.499E+02 -.758E+02 0.107E+02 -.123E+01 0.538E+01 -.950E+00 0.291E-03 -.105E-02 -.590E-03
-.436E+02 0.142E+01 0.678E+02 0.437E+02 -.537E+00 -.733E+02 -.260E-01 -.886E+00 0.549E+01 -.291E-03 -.349E-03 -.106E-04
-.788E+02 -.301E+02 -.258E+02 0.829E+02 0.333E+02 0.281E+02 -.405E+01 -.319E+01 -.227E+01 0.464E-03 0.278E-03 -.478E-03
0.779E+02 0.314E+02 -.152E+02 -.815E+02 -.355E+02 0.159E+02 0.361E+01 0.416E+01 -.645E+00 0.116E-04 0.625E-03 -.945E-03
0.443E+02 -.617E+02 -.460E+02 -.458E+02 0.659E+02 0.495E+02 0.145E+01 -.422E+01 -.349E+01 -.803E-03 -.653E-03 -.149E-02
0.448E+02 -.409E+02 0.551E+02 -.452E+02 0.428E+02 -.602E+02 0.389E+00 -.189E+01 0.521E+01 -.603E-03 -.104E-02 0.110E-02
0.745E+02 0.151E+03 0.211E+03 -.772E+02 -.150E+03 -.245E+03 0.273E+01 -.197E+00 0.343E+02 -.105E-01 -.951E-02 0.338E-02
-.140E+03 -.172E+01 -.213E+03 0.135E+03 0.772E+01 0.247E+03 0.517E+01 -.598E+01 -.339E+02 -.876E-02 -.131E-01 0.155E-02
0.301E+02 -.113E+03 -.243E+03 -.129E+02 0.117E+03 0.275E+03 -.173E+02 -.476E+01 -.317E+02 -.288E-01 -.233E-02 0.308E-03
-----------------------------------------------------------------------------------------------
0.528E+01 0.555E+01 0.267E+02 0.426E-13 0.000E+00 0.000E+00 -.522E+01 -.550E+01 -.267E+02 -.723E-01 -.312E-01 0.574E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23818 10.37092 10.27533 0.040223 0.009317 0.031503
6.45941 11.38746 8.73257 -0.028305 0.001722 -0.021132
6.97238 12.62549 8.79853 -0.015297 -0.040147 0.045494
5.11725 7.92906 10.67087 0.006091 -0.022467 0.019766
8.89567 9.82803 10.48388 -0.016397 -0.002044 -0.039505
3.97141 11.54381 11.07468 0.042746 -0.038201 0.012670
6.15342 11.00149 7.75348 0.006822 -0.033576 0.018299
7.09952 13.25984 7.91965 0.012425 0.044146 -0.100032
7.28578 13.06262 9.75138 0.018043 0.028902 0.014455
5.90838 7.17012 10.77746 0.018324 -0.015906 -0.002396
4.87312 8.32155 11.67148 -0.001994 0.023894 0.025060
4.21968 7.44645 10.25705 0.005596 0.006479 -0.043734
9.13289 8.76852 10.67015 -0.004098 -0.016123 0.009274
8.88645 10.00250 9.39358 0.018570 -0.003570 0.026819
9.68689 10.45145 10.92678 0.011052 -0.008734 0.016660
3.25669 10.71161 11.20271 0.024883 0.035114 -0.001067
3.69028 12.36213 11.75278 0.002625 -0.009373 0.021583
3.90309 11.91160 10.03484 -0.023528 0.002653 0.043809
5.53636 8.96168 9.77664 0.026296 -0.016069 -0.054056
7.65342 10.16933 11.09412 -0.059637 0.004903 -0.018910
5.30153 11.12967 11.40301 -0.084440 0.049080 -0.004558
-----------------------------------------------------------------------------------
total drift: -0.003594 0.021483 -0.013446
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5150739073 eV
energy without entropy= -116.5267770561 energy(sigma->0) = -116.51897496
d Force = 0.3289895E-04[ 0.448E-05, 0.613E-04] d Energy = 0.3014217E-04 0.276E-05
d Force = 0.8937488E-01[ 0.895E-01, 0.893E-01] d Ewald = 0.8937488E-01-0.112E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6993815E-03 (-0.9937072E-02)
number of electron 54.0000022 magnetization 0.0000000
augmentation part 2.4798890 magnetization -0.0000000
free energy = -0.116515774910E+03 energy without entropy= -0.116527483423E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 2) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1697645E-03 (-0.2352371E-03)
number of electron 54.0000022 magnetization 0.0000000
augmentation part 2.4802650 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9668
0.9668
free energy = -0.116515944675E+03 energy without entropy= -0.116527654442E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1321103E-04 (-0.6609238E-05)
number of electron 54.0000022 magnetization 0.0000000
augmentation part 2.4801540 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5411
0.9682 2.1140
free energy = -0.116515931464E+03 energy without entropy= -0.116527641300E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1128531E-04 (-0.5387669E-05)
number of electron 54.0000022 magnetization 0.0000000
augmentation part 2.4800362 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4080
2.2091 1.0074 1.0074
free energy = -0.116515942749E+03 energy without entropy= -0.116527652333E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6270097E-06 (-0.9565277E-06)
number of electron 54.0000022 magnetization 0.0000000
augmentation part 2.4800362 magnetization -0.0000000
free energy = -0.116515943376E+03 energy without entropy= -0.116527652998E+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 -93.7811 2 -58.4469 3 -58.8584 4 -59.5614 5 -59.5371
6 -59.5163 7 -41.9338 8 -42.0799 9 -42.0259 10 -41.8286
11 -41.8771 12 -41.8589 13 -41.7816 14 -41.8409 15 -41.7792
16 -41.7688 17 -41.7896 18 -41.8034 19 -80.3192 20 -80.2647
21 -80.2181
E-fermi : -6.0334 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 -25.4498 1.00000
2 -24.8064 1.00000
3 -24.7412 1.00000
4 -18.8269 1.00000
5 -17.0974 1.00000
6 -16.7028 1.00000
7 -16.4104 1.00000
8 -14.1580 1.00000
9 -12.9154 1.00000
10 -11.8213 1.00000
11 -11.5644 1.00000
12 -11.4395 1.00000
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18 -10.2315 1.00000
19 -9.6637 1.00000
20 -8.2904 1.00000
21 -7.7309 1.00000
22 -7.5033 1.00000
23 -6.9427 1.00000
24 -6.8311 1.00000
25 -6.7468 1.00000
26 -6.6241 1.00012
27 -6.2017 0.99988
28 -1.6371 -0.00000
29 -0.5259 0.00000
30 -0.1899 0.00000
31 -0.1391 0.00000
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35 0.2464 0.00000
36 0.2891 0.00000
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45 0.5509 0.00000
46 0.5934 0.00000
47 0.6425 0.00000
48 0.6633 0.00000
49 0.6998 0.00000
50 0.7149 0.00000
51 0.7335 0.00000
52 0.7916 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4498 1.00000
2 -24.8064 1.00000
3 -24.7412 1.00000
4 -18.8269 1.00000
5 -17.0974 1.00000
6 -16.7028 1.00000
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8 -14.1580 1.00000
9 -12.9154 1.00000
10 -11.8213 1.00000
11 -11.5644 1.00000
12 -11.4395 1.00000
13 -10.8647 1.00000
14 -10.8051 1.00000
15 -10.6717 1.00000
16 -10.5002 1.00000
17 -10.3971 1.00000
18 -10.2315 1.00000
19 -9.6637 1.00000
20 -8.2904 1.00000
21 -7.7309 1.00000
22 -7.5033 1.00000
23 -6.9427 1.00000
24 -6.8311 1.00000
25 -6.7468 1.00000
26 -6.6241 1.00012
27 -6.2017 0.99988
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31 -0.1391 0.00000
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48 0.6632 0.00000
49 0.6998 0.00000
50 0.7149 0.00000
51 0.7335 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
19.639 27.407 -0.005 0.008 -0.000 -0.009 0.015 -0.000
27.407 38.253 -0.007 0.011 -0.000 -0.013 0.020 -0.000
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.124 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.009 -0.013 8.123 0.004 -0.000 15.163 0.007 -0.001
0.015 0.020 0.004 8.124 0.002 0.007 15.165 0.003
-0.000 -0.000 -0.000 0.002 8.125 -0.001 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.639 27.407 -0.005 0.008 -0.000 -0.009 0.015 -0.000
27.407 38.253 -0.007 0.011 -0.000 -0.013 0.020 -0.000
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.124 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.009 -0.013 8.123 0.004 -0.000 15.163 0.007 -0.001
0.015 0.020 0.004 8.124 0.002 0.007 15.165 0.003
-0.000 -0.000 -0.000 0.002 8.125 -0.001 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.563 -5.961 -0.658 1.194 -0.149 0.282 -0.504 0.066
-5.961 3.263 0.490 -0.878 0.104 -0.193 0.341 -0.044
-0.658 0.490 5.226 0.585 0.061 -1.637 -0.297 -0.021
1.194 -0.878 0.585 5.304 0.258 -0.296 -1.654 -0.127
-0.149 0.104 0.061 0.258 5.626 -0.021 -0.127 -1.816
0.282 -0.193 -1.637 -0.296 -0.021 0.537 0.129 0.007
-0.504 0.341 -0.297 -1.654 -0.127 0.129 0.538 0.054
0.066 -0.044 -0.021 -0.127 -1.816 0.007 0.054 0.613
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000
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-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000
------------------------ 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 1206.69192 2160.76078 1278.12841 19.26611 -226.66761 -226.99884
Hartree 1769.68932 2762.15829 2031.45811 -4.65674 -196.54347 -191.95152
E(xc) -215.72493 -215.50403 -215.59050 0.25132 -0.04299 0.02509
Local -3534.26597 -5493.14034 -3882.05637 -13.52253 424.29085 417.80181
n-local -87.77580 -93.83099 -95.43982 -1.69787 -1.68549 -1.84974
augment 13.54618 15.41708 15.58634 0.40060 0.30525 0.41725
Kinetic 843.87997 860.19270 863.85224 -0.19987 0.36691 2.46428
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0151622 -3.0023646 -3.1174503 -0.1589870 0.0234601 -0.0916713
in kB -0.4025687 -0.4008600 -0.4162257 -0.0212271 0.0031323 -0.0122395
external PRESSURE = -0.4065515 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
-----------------------------------------------------------------------------------------------
-.129E+02 -.233E+02 0.501E+02 0.128E+02 0.246E+02 -.521E+02 0.130E+00 -.133E+01 0.202E+01 0.742E-03 -.259E-02 0.376E-02
0.155E+02 -.415E+01 0.152E+03 -.163E+02 0.147E+01 -.150E+03 0.768E+00 0.262E+01 -.188E+01 0.153E-03 -.209E-02 0.572E-03
-.684E+02 -.191E+03 0.795E+02 0.686E+02 0.191E+03 -.796E+02 -.149E+00 -.400E+00 0.157E+00 -.977E-04 -.229E-02 -.173E-03
0.881E+02 0.211E+03 -.760E+02 -.900E+02 -.216E+03 0.798E+02 0.197E+01 0.494E+01 -.391E+01 -.116E-03 -.309E-02 0.197E-02
-.235E+03 0.561E+02 0.289E+02 0.241E+03 -.577E+02 -.315E+02 -.599E+01 0.156E+01 0.256E+01 -.121E-02 -.216E-02 0.264E-02
0.222E+03 -.101E+03 -.244E+02 -.228E+03 0.103E+03 0.233E+02 0.608E+01 -.203E+01 0.115E+01 0.141E-02 -.295E-02 0.359E-02
0.171E+02 0.142E+02 0.829E+02 -.187E+02 -.162E+02 -.878E+02 0.156E+01 0.199E+01 0.499E+01 0.998E-05 -.380E-03 -.397E-04
-.144E+02 -.551E+02 0.585E+02 0.150E+02 0.584E+02 -.631E+02 -.656E+00 -.329E+01 0.458E+01 0.146E-03 0.118E-03 -.395E-03
-.298E+02 -.600E+02 -.356E+02 0.314E+02 0.623E+02 0.405E+02 -.163E+01 -.228E+01 -.496E+01 0.258E-03 -.109E-03 0.844E-03
-.336E+02 0.770E+02 -.143E+02 0.377E+02 -.809E+02 0.149E+02 -.402E+01 0.387E+01 -.543E+00 -.564E-04 -.253E-03 0.332E-03
0.314E+02 0.181E+02 -.728E+02 -.327E+02 -.161E+02 0.780E+02 0.126E+01 -.195E+01 -.511E+01 0.104E-03 -.291E-03 0.482E-03
0.656E+02 0.563E+02 0.179E+02 -.702E+02 -.588E+02 -.201E+02 0.461E+01 0.248E+01 0.213E+01 0.163E-04 -.410E-03 0.371E-03
-.486E+02 0.704E+02 -.983E+01 0.498E+02 -.758E+02 0.108E+02 -.122E+01 0.538E+01 -.956E+00 -.120E-03 -.450E-03 0.393E-03
-.437E+02 0.146E+01 0.678E+02 0.438E+02 -.579E+00 -.732E+02 -.378E-01 -.881E+00 0.550E+01 -.395E-04 -.454E-03 0.536E-04
-.789E+02 -.300E+02 -.259E+02 0.829E+02 0.332E+02 0.282E+02 -.406E+01 -.318E+01 -.227E+01 0.915E-04 -.266E-03 0.450E-03
0.779E+02 0.314E+02 -.152E+02 -.815E+02 -.355E+02 0.159E+02 0.361E+01 0.416E+01 -.641E+00 0.140E-03 -.536E-03 0.467E-03
0.443E+02 -.616E+02 -.461E+02 -.458E+02 0.658E+02 0.496E+02 0.145E+01 -.420E+01 -.349E+01 0.871E-04 -.499E-03 0.395E-03
0.449E+02 -.409E+02 0.550E+02 -.453E+02 0.428E+02 -.601E+02 0.407E+00 -.189E+01 0.519E+01 -.712E-04 -.466E-03 0.331E-03
0.745E+02 0.151E+03 0.211E+03 -.772E+02 -.151E+03 -.245E+03 0.273E+01 -.126E+00 0.343E+02 0.187E-02 -.374E-02 0.444E-03
-.140E+03 -.198E+01 -.213E+03 0.135E+03 0.801E+01 0.247E+03 0.514E+01 -.602E+01 -.339E+02 -.421E-02 -.146E-02 0.281E-02
0.297E+02 -.113E+03 -.243E+03 -.124E+02 0.118E+03 0.275E+03 -.174E+02 -.480E+01 -.316E+02 -.827E-03 -.123E-02 0.495E-02
-----------------------------------------------------------------------------------------------
0.542E+01 0.544E+01 0.267E+02 0.426E-13 -.284E-13 -.114E-12 -.542E+01 -.539E+01 -.267E+02 -.172E-02 -.256E-01 0.242E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23830 10.37149 10.27562 0.000664 0.013760 -0.003307
6.45849 11.38766 8.73164 -0.043324 -0.063210 -0.014203
6.97178 12.62433 8.79765 0.023930 0.076889 0.007741
5.11736 7.92790 10.67102 0.031265 0.031858 -0.032813
8.89488 9.82828 10.48444 -0.003181 -0.012238 -0.023572
3.97224 11.54356 11.07647 -0.003971 0.004096 0.006295
6.15429 10.99982 7.75227 0.006002 -0.024837 0.031402
7.09937 13.25938 7.91644 0.006763 0.003154 -0.039664
7.28618 13.06367 9.75055 0.002581 0.008397 -0.017664
5.90951 7.17042 10.77639 0.018378 -0.025648 0.004543
4.87308 8.32177 11.67060 -0.005897 0.019880 0.034143
4.22074 7.44701 10.25447 -0.004740 -0.006156 -0.037155
9.13063 8.76847 10.67192 -0.005874 -0.013282 0.005382
8.88780 10.00185 9.39412 0.013491 0.000211 0.025339
9.68694 10.45008 10.92878 0.002023 -0.008861 0.010810
3.25757 10.71139 11.20387 0.023444 0.028818 0.004034
3.69079 12.36171 11.75600 0.004334 -0.028003 0.004508
3.90063 11.91253 10.03670 -0.014084 -0.001196 0.056450
5.53725 8.96192 9.77538 0.016338 -0.035948 -0.013098
7.65240 10.17088 11.09361 -0.021162 0.003438 -0.003320
5.30158 11.13121 11.40306 -0.046979 0.028877 -0.005851
-----------------------------------------------------------------------------------
total drift: -0.003696 0.026708 -0.009836
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5159433762 eV
energy without entropy= -116.5276529983 energy(sigma->0) = -116.51984658
d Force = 0.8627306E-03[ 0.488E-03, 0.124E-02] d Energy = 0.8694688E-03-0.674E-05
d Force = 0.2241035E+00[ 0.225E+00, 0.223E+00] d Ewald = 0.2241029E+00 0.552E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000869 1 .order -0.000863 -0.001238 -0.000488
(g-gl).g = 0.268E-02 g.g = 0.275E-02 gl.gl = 0.519E-02
g(Force) = 0.275E-02 g(Stress)= 0.000E+00 ortho = 0.579E-04
gamma = 0.51514
trial = 0.44509
opt step = 0.73445 (harmonic = 0.73445) maximal distance =0.00531051
next E = -116.516095 (d E = -0.00102)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9268001E-04 (-0.4213630E-02)
number of electron 54.0000020 magnetization 0.0000001
augmentation part 2.4798194 magnetization -0.0000000
free energy = -0.116516035429E+03 energy without entropy= -0.116527749207E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 2) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.7490661E-04 (-0.1020114E-03)
number of electron 54.0000020 magnetization 0.0000001
augmentation part 2.4800633 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9609
0.9609
free energy = -0.116516110336E+03 energy without entropy= -0.116527825062E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.8045948E-05 (-0.2856863E-05)
number of electron 54.0000020 magnetization 0.0000001
augmentation part 2.4800633 magnetization -0.0000000
free energy = -0.116516102290E+03 energy without entropy= -0.116527817217E+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 -93.7801 2 -58.4446 3 -58.8575 4 -59.5616 5 -59.5382
6 -59.5153 7 -41.9316 8 -42.0647 9 -42.0167 10 -41.8344
11 -41.8818 12 -41.8641 13 -41.7809 14 -41.8417 15 -41.7780
16 -41.7677 17 -41.7838 18 -41.7955 19 -80.3149 20 -80.2687
21 -80.2204
E-fermi : -6.0345 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 -25.4497 1.00000
2 -24.8046 1.00000
3 -24.7433 1.00000
4 -18.8270 1.00000
5 -17.0983 1.00000
6 -16.7043 1.00000
7 -16.4089 1.00000
8 -14.1499 1.00000
9 -12.9150 1.00000
10 -11.8167 1.00000
11 -11.5673 1.00000
12 -11.4370 1.00000
13 -10.8629 1.00000
14 -10.8043 1.00000
15 -10.6714 1.00000
16 -10.4999 1.00000
17 -10.3975 1.00000
18 -10.2326 1.00000
19 -9.6627 1.00000
20 -8.2855 1.00000
21 -7.7322 1.00000
22 -7.5040 1.00000
23 -6.9435 1.00000
24 -6.8305 1.00000
25 -6.7479 1.00000
26 -6.6233 1.00013
27 -6.2027 0.99987
28 -1.6307 -0.00000
29 -0.5257 0.00000
30 -0.1897 0.00000
31 -0.1373 0.00000
32 0.0536 0.00000
33 0.0893 0.00000
34 0.1056 0.00000
35 0.2462 0.00000
36 0.2890 0.00000
37 0.2956 0.00000
38 0.3476 0.00000
39 0.4480 0.00000
40 0.4619 0.00000
41 0.4653 0.00000
42 0.4753 0.00000
43 0.4998 0.00000
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45 0.5522 0.00000
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48 0.6649 0.00000
49 0.6992 0.00000
50 0.7140 0.00000
51 0.7348 0.00000
52 0.7928 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4497 1.00000
2 -24.8046 1.00000
3 -24.7433 1.00000
4 -18.8270 1.00000
5 -17.0983 1.00000
6 -16.7043 1.00000
7 -16.4089 1.00000
8 -14.1499 1.00000
9 -12.9150 1.00000
10 -11.8167 1.00000
11 -11.5673 1.00000
12 -11.4370 1.00000
13 -10.8629 1.00000
14 -10.8043 1.00000
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17 -10.3975 1.00000
18 -10.2326 1.00000
19 -9.6627 1.00000
20 -8.2855 1.00000
21 -7.7322 1.00000
22 -7.5040 1.00000
23 -6.9435 1.00000
24 -6.8305 1.00000
25 -6.7479 1.00000
26 -6.6233 1.00013
27 -6.2027 0.99987
28 -1.6307 -0.00000
29 -0.5257 0.00000
30 -0.1897 0.00000
31 -0.1374 0.00000
32 0.0536 0.00000
33 0.0893 0.00000
34 0.1055 0.00000
35 0.2462 0.00000
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46 0.5935 0.00000
47 0.6420 0.00000
48 0.6649 0.00000
49 0.6991 0.00000
50 0.7140 0.00000
51 0.7348 0.00000
52 0.7928 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.639 27.407 -0.005 0.008 -0.000 -0.009 0.015 -0.000
27.407 38.253 -0.007 0.011 -0.000 -0.013 0.020 -0.000
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.009 -0.013 8.123 0.004 -0.000 15.163 0.007 -0.001
0.015 0.020 0.004 8.123 0.002 0.007 15.165 0.003
-0.000 -0.000 -0.000 0.002 8.125 -0.001 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.639 27.407 -0.005 0.008 -0.000 -0.009 0.015 -0.000
27.407 38.253 -0.007 0.011 -0.000 -0.013 0.020 -0.000
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.009 -0.013 8.123 0.004 -0.000 15.163 0.007 -0.001
0.015 0.020 0.004 8.123 0.002 0.007 15.165 0.003
-0.000 -0.000 -0.000 0.002 8.125 -0.001 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.567 -5.964 -0.659 1.200 -0.136 0.282 -0.507 0.060
-5.964 3.265 0.489 -0.882 0.095 -0.193 0.342 -0.040
-0.659 0.489 5.223 0.587 0.058 -1.635 -0.297 -0.020
1.200 -0.882 0.587 5.305 0.265 -0.297 -1.654 -0.130
-0.136 0.095 0.058 0.265 5.632 -0.020 -0.130 -1.819
0.282 -0.193 -1.635 -0.297 -0.020 0.536 0.130 0.006
-0.507 0.342 -0.297 -1.654 -0.130 0.130 0.538 0.055
0.060 -0.040 -0.020 -0.130 -1.819 0.006 0.055 0.614
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
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-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
------------------------ 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 1206.73974 2160.27880 1278.41597 18.97209 -225.86352 -226.75526
Hartree 1769.33801 2761.93616 2031.90650 -4.78110 -196.15675 -191.96363
E(xc) -215.72025 -215.50013 -215.58565 0.25107 -0.04109 0.02492
Local -3533.87989 -5492.45603 -3882.85931 -13.12247 423.17815 417.60369
n-local -87.75782 -93.82144 -95.41703 -1.69982 -1.68184 -1.83676
augment 13.54490 15.41792 15.58784 0.40128 0.30290 0.41637
Kinetic 843.83112 860.20008 863.80584 -0.18305 0.28235 2.43739
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9600467 -3.0004929 -3.2016906 -0.1619919 0.0202005 -0.0732790
in kB -0.3952100 -0.4006101 -0.4274730 -0.0216283 0.0026971 -0.0097838
external PRESSURE = -0.4077644 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
-----------------------------------------------------------------------------------------------
-.127E+02 -.233E+02 0.500E+02 0.126E+02 0.246E+02 -.521E+02 0.795E-01 -.131E+01 0.201E+01 0.432E-03 -.326E-02 0.438E-02
0.157E+02 -.407E+01 0.152E+03 -.165E+02 0.137E+01 -.150E+03 0.775E+00 0.261E+01 -.188E+01 0.272E-02 -.818E-02 0.727E-02
-.685E+02 -.191E+03 0.795E+02 0.687E+02 0.191E+03 -.797E+02 -.142E+00 -.365E+00 0.141E+00 0.593E-02 0.320E-02 0.896E-02
0.880E+02 0.211E+03 -.759E+02 -.900E+02 -.216E+03 0.797E+02 0.198E+01 0.494E+01 -.391E+01 -.142E-02 0.195E-03 0.946E-02
-.235E+03 0.561E+02 0.289E+02 0.241E+03 -.577E+02 -.314E+02 -.599E+01 0.156E+01 0.256E+01 0.309E-02 0.734E-03 -.291E-02
0.222E+03 -.101E+03 -.245E+02 -.228E+03 0.103E+03 0.233E+02 0.607E+01 -.201E+01 0.115E+01 -.570E-03 -.191E-02 -.851E-02
0.170E+02 0.142E+02 0.829E+02 -.186E+02 -.162E+02 -.878E+02 0.155E+01 0.200E+01 0.498E+01 0.244E-03 -.352E-03 0.112E-02
-.144E+02 -.550E+02 0.585E+02 0.150E+02 0.583E+02 -.630E+02 -.653E+00 -.328E+01 0.457E+01 0.763E-03 0.540E-03 0.223E-02
-.298E+02 -.600E+02 -.355E+02 0.314E+02 0.623E+02 0.404E+02 -.163E+01 -.228E+01 -.494E+01 0.426E-03 -.103E-02 0.915E-03
-.337E+02 0.770E+02 -.143E+02 0.377E+02 -.809E+02 0.149E+02 -.403E+01 0.387E+01 -.538E+00 -.746E-03 -.158E-03 0.191E-02
0.314E+02 0.180E+02 -.728E+02 -.327E+02 -.160E+02 0.780E+02 0.126E+01 -.196E+01 -.512E+01 0.354E-03 -.623E-03 0.588E-03
0.656E+02 0.562E+02 0.180E+02 -.702E+02 -.587E+02 -.202E+02 0.461E+01 0.248E+01 0.215E+01 -.528E-03 -.583E-03 0.262E-02
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-.438E+02 0.149E+01 0.678E+02 0.438E+02 -.607E+00 -.732E+02 -.454E-01 -.878E+00 0.550E+01 0.189E-03 -.286E-03 0.135E-02
-.789E+02 -.299E+02 -.260E+02 0.829E+02 0.331E+02 0.283E+02 -.406E+01 -.317E+01 -.228E+01 -.453E-03 -.451E-03 -.154E-02
0.779E+02 0.314E+02 -.152E+02 -.815E+02 -.356E+02 0.159E+02 0.361E+01 0.416E+01 -.638E+00 -.233E-03 -.113E-02 -.134E-02
0.443E+02 -.615E+02 -.461E+02 -.458E+02 0.657E+02 0.496E+02 0.144E+01 -.420E+01 -.348E+01 -.243E-03 0.598E-04 -.186E-02
0.450E+02 -.409E+02 0.549E+02 -.454E+02 0.428E+02 -.601E+02 0.418E+00 -.189E+01 0.519E+01 0.956E-03 -.156E-02 0.114E-03
0.745E+02 0.151E+03 0.210E+03 -.773E+02 -.151E+03 -.245E+03 0.274E+01 -.759E-01 0.343E+02 -.130E-01 -.117E-01 0.345E-01
-.141E+03 -.212E+01 -.213E+03 0.135E+03 0.820E+01 0.247E+03 0.511E+01 -.605E+01 -.339E+02 0.242E-01 -.263E-01 0.137E-01
0.295E+02 -.113E+03 -.243E+03 -.121E+02 0.118E+03 0.274E+03 -.174E+02 -.482E+01 -.316E+02 0.733E-02 -.326E-01 0.383E-02
-----------------------------------------------------------------------------------------------
0.551E+01 0.540E+01 0.266E+02 -.853E-13 -.853E-13 0.171E-12 -.555E+01 -.529E+01 -.267E+02 0.307E-01 -.849E-01 0.758E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23838 10.37187 10.27581 -0.024196 0.014878 -0.024624
6.45789 11.38780 8.73104 -0.053269 -0.103961 -0.010831
6.97138 12.62358 8.79708 0.049421 0.152559 -0.018465
5.11743 7.92715 10.67112 0.047969 0.065327 -0.065072
8.89436 9.82843 10.48480 0.004779 -0.019677 -0.011094
3.97278 11.54340 11.07763 -0.033941 0.031491 0.004684
6.15486 10.99874 7.75148 0.005464 -0.018766 0.039807
7.09927 13.25908 7.91435 0.003378 -0.022380 -0.001158
7.28644 13.06436 9.75001 -0.006865 -0.003883 -0.036698
5.91025 7.17061 10.77569 0.018462 -0.031268 0.008981
4.87305 8.32191 11.67002 -0.008274 0.017746 0.040385
4.22143 7.44737 10.25278 -0.010945 -0.013702 -0.032558
9.12917 8.76844 10.67307 -0.007082 -0.011028 0.003306
8.88867 10.00142 9.39447 0.010247 0.003107 0.023384
9.68698 10.44918 10.93008 -0.003273 -0.008181 0.007846
3.25814 10.71125 11.20463 0.022427 0.024762 0.007826
3.69113 12.36144 11.75809 0.005662 -0.039315 -0.005559
3.89904 11.91314 10.03791 -0.007926 -0.002792 0.063509
5.53783 8.96208 9.77455 0.008616 -0.047431 0.012391
7.65173 10.17189 11.09328 0.003743 0.000233 0.003855
5.30161 11.13222 11.40309 -0.024397 0.012280 -0.009918
-----------------------------------------------------------------------------------
total drift: -0.007083 0.022535 -0.011859
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5161022898 eV
energy without entropy= -116.5278172170 energy(sigma->0) = -116.52000727
d Force = 0.1615596E-03[ 0.608E-05, 0.317E-03] d Energy = 0.1589137E-03 0.265E-05
d Force = 0.1466220E+00[ 0.147E+00, 0.146E+00] d Ewald = 0.1466219E+00 0.150E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5507229E-03 (-0.6020689E-02)
number of electron 54.0000017 magnetization 0.0000001
augmentation part 2.4796228 magnetization -0.0000000
free energy = -0.116516661059E+03 energy without entropy= -0.116528373020E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.6665250E-04 (-0.1236056E-03)
number of electron 54.0000017 magnetization 0.0000001
augmentation part 2.4798418 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0696
1.0696
free energy = -0.116516727711E+03 energy without entropy= -0.116528441165E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1014518E-04 (-0.5961958E-05)
number of electron 54.0000017 magnetization 0.0000001
augmentation part 2.4797762 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4922
1.0494 1.9351
free energy = -0.116516717566E+03 energy without entropy= -0.116528431218E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6488030E-05 (-0.2345790E-05)
number of electron 54.0000017 magnetization 0.0000001
augmentation part 2.4797762 magnetization 0.0000000
free energy = -0.116516724054E+03 energy without entropy= -0.116528437863E+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 -93.7800 2 -58.4472 3 -58.8617 4 -59.5646 5 -59.5410
6 -59.5104 7 -41.9370 8 -42.0627 9 -42.0235 10 -41.8324
11 -41.8792 12 -41.8604 13 -41.7825 14 -41.8495 15 -41.7779
16 -41.7673 17 -41.7804 18 -41.7966 19 -80.3128 20 -80.2711
21 -80.2215
E-fermi : -6.0339 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 -25.4514 1.00000
2 -24.8056 1.00000
3 -24.7476 1.00000
4 -18.8148 1.00000
5 -17.0990 1.00000
6 -16.7013 1.00000
7 -16.4100 1.00000
8 -14.1538 1.00000
9 -12.9171 1.00000
10 -11.8155 1.00000
11 -11.5711 1.00000
12 -11.4362 1.00000
13 -10.8612 1.00000
14 -10.8032 1.00000
15 -10.6722 1.00000
16 -10.5004 1.00000
17 -10.3982 1.00000
18 -10.2338 1.00000
19 -9.6584 1.00000
20 -8.2905 1.00000
21 -7.7320 1.00000
22 -7.5038 1.00000
23 -6.9360 1.00000
24 -6.8324 1.00000
25 -6.7474 1.00000
26 -6.6231 1.00013
27 -6.2022 0.99987
28 -1.6406 -0.00000
29 -0.5243 0.00000
30 -0.1881 0.00000
31 -0.1327 0.00000
32 0.0550 0.00000
33 0.0912 0.00000
34 0.1068 0.00000
35 0.2451 0.00000
36 0.2874 0.00000
37 0.2961 0.00000
38 0.3488 0.00000
39 0.4464 0.00000
40 0.4616 0.00000
41 0.4685 0.00000
42 0.4777 0.00000
43 0.5009 0.00000
44 0.5164 0.00000
45 0.5500 0.00000
46 0.5928 0.00000
47 0.6433 0.00000
48 0.6656 0.00000
49 0.6968 0.00000
50 0.7137 0.00000
51 0.7358 0.00000
52 0.7910 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4514 1.00000
2 -24.8056 1.00000
3 -24.7476 1.00000
4 -18.8148 1.00000
5 -17.0990 1.00000
6 -16.7013 1.00000
7 -16.4100 1.00000
8 -14.1538 1.00000
9 -12.9171 1.00000
10 -11.8155 1.00000
11 -11.5711 1.00000
12 -11.4362 1.00000
13 -10.8612 1.00000
14 -10.8032 1.00000
15 -10.6722 1.00000
16 -10.5004 1.00000
17 -10.3982 1.00000
18 -10.2338 1.00000
19 -9.6584 1.00000
20 -8.2905 1.00000
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24 -6.8324 1.00000
25 -6.7474 1.00000
26 -6.6231 1.00013
27 -6.2022 0.99987
28 -1.6406 -0.00000
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32 0.0549 0.00000
33 0.0912 0.00000
34 0.1067 0.00000
35 0.2450 0.00000
36 0.2874 0.00000
37 0.2961 0.00000
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47 0.6433 0.00000
48 0.6655 0.00000
49 0.6967 0.00000
50 0.7136 0.00000
51 0.7357 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
19.639 27.407 -0.005 0.008 -0.000 -0.009 0.015 -0.000
27.407 38.253 -0.007 0.011 -0.000 -0.013 0.021 -0.000
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0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
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-0.009 -0.013 8.123 0.004 -0.000 15.163 0.007 -0.001
0.015 0.021 0.004 8.123 0.002 0.007 15.165 0.003
-0.000 -0.000 -0.000 0.002 8.125 -0.001 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.639 27.407 -0.005 0.008 -0.000 -0.009 0.015 -0.000
27.407 38.253 -0.007 0.011 -0.000 -0.013 0.021 -0.000
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0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
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-0.009 -0.013 8.123 0.004 -0.000 15.163 0.007 -0.001
0.015 0.021 0.004 8.123 0.002 0.007 15.165 0.003
-0.000 -0.000 -0.000 0.002 8.125 -0.001 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.567 -5.964 -0.653 1.199 -0.123 0.280 -0.506 0.056
-5.964 3.265 0.486 -0.882 0.088 -0.192 0.342 -0.037
-0.653 0.486 5.218 0.584 0.054 -1.634 -0.296 -0.019
1.199 -0.882 0.584 5.308 0.269 -0.296 -1.655 -0.131
-0.123 0.088 0.054 0.269 5.634 -0.019 -0.132 -1.819
0.280 -0.192 -1.634 -0.296 -0.019 0.536 0.129 0.006
-0.506 0.342 -0.296 -1.655 -0.132 0.129 0.538 0.055
0.056 -0.037 -0.019 -0.131 -1.819 0.006 0.055 0.614
total augmentation occupancy for first ion, spin component: 2
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-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1206.32455 2159.58993 1279.09020 18.43794 -225.19383 -226.67554
Hartree 1768.81722 2761.74220 2032.19237 -4.97222 -195.64640 -191.99502
E(xc) -215.71207 -215.49282 -215.57726 0.25077 -0.04005 0.02454
Local -3532.90648 -5491.70916 -3883.76084 -12.48212 422.02114 417.56749
n-local -87.74508 -93.81689 -95.40468 -1.70989 -1.67762 -1.82982
augment 13.54659 15.41960 15.58769 0.40304 0.30113 0.41675
Kinetic 843.78947 860.17902 863.71597 -0.15201 0.21065 2.43652
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9416473 -3.1439782 -3.2124069 -0.2244802 -0.0249708 -0.0550879
in kB -0.3927534 -0.4197675 -0.4289038 -0.0299714 -0.0033340 -0.0073550
external PRESSURE = -0.4138082 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
-----------------------------------------------------------------------------------------------
-.124E+02 -.232E+02 0.500E+02 0.123E+02 0.246E+02 -.520E+02 0.357E-01 -.132E+01 0.202E+01 0.165E-02 -.276E-02 0.392E-02
0.157E+02 -.444E+01 0.152E+03 -.165E+02 0.182E+01 -.150E+03 0.807E+00 0.265E+01 -.187E+01 0.133E-02 -.219E-02 0.227E-03
-.684E+02 -.191E+03 0.795E+02 0.685E+02 0.191E+03 -.797E+02 -.165E+00 -.407E+00 0.129E+00 0.355E-02 0.356E-02 0.988E-03
0.880E+02 0.211E+03 -.760E+02 -.900E+02 -.216E+03 0.799E+02 0.198E+01 0.494E+01 -.391E+01 0.147E-02 -.873E-03 0.402E-03
-.235E+03 0.561E+02 0.288E+02 0.241E+03 -.577E+02 -.314E+02 -.599E+01 0.156E+01 0.258E+01 0.231E-03 -.105E-02 0.165E-02
0.222E+03 -.101E+03 -.246E+02 -.228E+03 0.103E+03 0.234E+02 0.607E+01 -.201E+01 0.115E+01 0.302E-02 -.209E-02 0.253E-02
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-.143E+02 -.549E+02 0.585E+02 0.150E+02 0.581E+02 -.631E+02 -.651E+00 -.326E+01 0.457E+01 0.565E-03 0.564E-03 0.674E-04
-.298E+02 -.600E+02 -.355E+02 0.314E+02 0.623E+02 0.404E+02 -.163E+01 -.228E+01 -.495E+01 0.650E-03 0.228E-03 0.794E-03
-.337E+02 0.770E+02 -.143E+02 0.377E+02 -.808E+02 0.148E+02 -.403E+01 0.386E+01 -.536E+00 0.661E-03 -.376E-03 0.210E-03
0.314E+02 0.180E+02 -.727E+02 -.327E+02 -.161E+02 0.779E+02 0.126E+01 -.196E+01 -.510E+01 0.285E-03 0.122E-03 0.851E-03
0.656E+02 0.562E+02 0.181E+02 -.702E+02 -.587E+02 -.203E+02 0.460E+01 0.247E+01 0.215E+01 -.290E-03 -.442E-03 0.716E-04
-.485E+02 0.705E+02 -.996E+01 0.497E+02 -.759E+02 0.109E+02 -.121E+01 0.538E+01 -.966E+00 0.241E-03 0.136E-03 0.932E-04
-.438E+02 0.150E+01 0.678E+02 0.439E+02 -.612E+00 -.733E+02 -.539E-01 -.877E+00 0.551E+01 0.144E-03 -.336E-03 0.439E-03
-.789E+02 -.298E+02 -.260E+02 0.829E+02 0.330E+02 0.283E+02 -.406E+01 -.316E+01 -.228E+01 -.113E-03 -.260E-03 0.108E-04
0.779E+02 0.315E+02 -.152E+02 -.815E+02 -.356E+02 0.159E+02 0.362E+01 0.416E+01 -.637E+00 0.618E-03 0.659E-04 0.178E-03
0.443E+02 -.615E+02 -.462E+02 -.458E+02 0.657E+02 0.497E+02 0.144E+01 -.419E+01 -.349E+01 0.548E-03 -.724E-03 -.208E-03
0.451E+02 -.409E+02 0.549E+02 -.455E+02 0.428E+02 -.601E+02 0.430E+00 -.189E+01 0.519E+01 0.416E-03 -.674E-03 0.721E-03
0.744E+02 0.151E+03 0.210E+03 -.771E+02 -.151E+03 -.245E+03 0.270E+01 -.791E-01 0.343E+02 0.281E-02 -.212E-02 -.451E-03
-.141E+03 -.238E+01 -.213E+03 0.136E+03 0.846E+01 0.247E+03 0.509E+01 -.608E+01 -.339E+02 0.239E-02 -.342E-02 0.370E-02
0.293E+02 -.113E+03 -.243E+03 -.117E+02 0.118E+03 0.274E+03 -.175E+02 -.485E+01 -.316E+02 -.111E-02 -.695E-03 0.565E-02
-----------------------------------------------------------------------------------------------
0.567E+01 0.538E+01 0.266E+02 -.497E-13 0.568E-13 0.000E+00 -.569E+01 -.535E+01 -.266E+02 0.190E-01 -.140E-01 0.208E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23818 10.37243 10.27573 -0.046117 0.009527 -0.034731
6.45664 11.38675 8.73027 0.009527 0.022179 0.017553
6.97152 12.62451 8.79626 -0.002630 0.034855 -0.044901
5.11805 7.92709 10.67049 0.037831 0.060228 -0.058933
8.89386 9.82838 10.48506 0.011775 -0.020936 0.012739
3.97297 11.54358 11.07893 -0.050907 0.041697 0.005329
6.15553 10.99735 7.75108 -0.003895 -0.023281 0.021612
7.09921 13.25849 7.91210 0.004964 -0.024917 0.011358
7.28664 13.06505 9.74901 -0.008028 -0.000818 -0.034906
5.91126 7.17046 10.77504 0.008433 -0.025411 0.011359
4.87293 8.32226 11.66987 -0.003953 0.006611 0.019120
4.22205 7.44760 10.25061 -0.000100 -0.012039 -0.019451
9.12751 8.76828 10.67434 -0.007656 -0.011132 -0.000014
8.88972 10.00100 9.39511 0.006278 0.006264 0.012500
9.68697 10.44813 10.93156 -0.011087 -0.010945 0.002100
3.25900 10.71137 11.20553 0.011742 0.012724 0.012020
3.69156 12.36070 11.76028 -0.000101 -0.033344 -0.003362
3.89723 11.91377 10.03993 -0.004311 0.003338 0.051009
5.53855 8.96171 9.77381 0.014567 -0.027066 0.023833
7.65106 10.17297 11.09297 0.022440 -0.001047 0.008577
5.30137 11.13344 11.40301 0.011230 -0.006489 -0.012811
-----------------------------------------------------------------------------------
total drift: -0.003731 0.023450 -0.009672
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5167240541 eV
energy without entropy= -116.5284378629 energy(sigma->0) = -116.52062866
d Force = 0.6044589E-03[ 0.353E-03, 0.856E-03] d Energy = 0.6217642E-03-0.173E-04
d Force = 0.4298687E+00[ 0.430E+00, 0.429E+00] d Ewald = 0.4298681E+00 0.612E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000622 1 .order -0.000604 -0.000856 -0.000353
(g-gl).g = 0.362E-02 g.g = 0.360E-02 gl.gl = 0.275E-02
g(Force) = 0.360E-02 g(Stress)= 0.000E+00 ortho = 0.210E-04
gamma = 1.31751
trial = 0.23604
opt step = 0.40123 (harmonic = 0.40123) maximal distance =0.00371463
next E = -116.516830 (d E = -0.00073)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1180702E-03 (-0.2992144E-02)
number of electron 54.0000015 magnetization 0.0000001
augmentation part 2.4795610 magnetization 0.0000000
free energy = -0.116516835636E+03 energy without entropy= -0.116528547768E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3798688E-04 (-0.6367351E-04)
number of electron 54.0000015 magnetization 0.0000001
augmentation part 2.4797245 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0366
1.0366
free energy = -0.116516873623E+03 energy without entropy= -0.116528586784E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.5460876E-05 (-0.2681989E-05)
number of electron 54.0000015 magnetization 0.0000001
augmentation part 2.4797245 magnetization 0.0000000
free energy = -0.116516868162E+03 energy without entropy= -0.116528581496E+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 -93.7801 2 -58.4462 3 -58.8638 4 -59.5636 5 -59.5416
6 -59.5094 7 -41.9430 8 -42.0635 9 -42.0264 10 -41.8308
11 -41.8742 12 -41.8567 13 -41.7832 14 -41.8527 15 -41.7765
16 -41.7683 17 -41.7810 18 -41.7956 19 -80.3118 20 -80.2734
21 -80.2234
E-fermi : -6.0337 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 -25.4528 1.00000
2 -24.8063 1.00000
3 -24.7510 1.00000
4 -18.8056 1.00000
5 -17.0993 1.00000
6 -16.6983 1.00000
7 -16.4109 1.00000
8 -14.1565 1.00000
9 -12.9184 1.00000
10 -11.8142 1.00000
11 -11.5738 1.00000
12 -11.4355 1.00000
13 -10.8598 1.00000
14 -10.8017 1.00000
15 -10.6728 1.00000
16 -10.5000 1.00000
17 -10.3987 1.00000
18 -10.2349 1.00000
19 -9.6550 1.00000
20 -8.2940 1.00000
21 -7.7318 1.00000
22 -7.5036 1.00000
23 -6.9306 1.00000
24 -6.8337 1.00000
25 -6.7469 1.00000
26 -6.6230 1.00013
27 -6.2019 0.99987
28 -1.6475 -0.00000
29 -0.5241 0.00000
30 -0.1876 0.00000
31 -0.1320 0.00000
32 0.0547 0.00000
33 0.0913 0.00000
34 0.1076 0.00000
35 0.2454 0.00000
36 0.2875 0.00000
37 0.2969 0.00000
38 0.3503 0.00000
39 0.4464 0.00000
40 0.4617 0.00000
41 0.4687 0.00000
42 0.4787 0.00000
43 0.5005 0.00000
44 0.5163 0.00000
45 0.5501 0.00000
46 0.5926 0.00000
47 0.6462 0.00000
48 0.6675 0.00000
49 0.6964 0.00000
50 0.7145 0.00000
51 0.7374 0.00000
52 0.7897 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4528 1.00000
2 -24.8063 1.00000
3 -24.7510 1.00000
4 -18.8056 1.00000
5 -17.0993 1.00000
6 -16.6983 1.00000
7 -16.4109 1.00000
8 -14.1565 1.00000
9 -12.9184 1.00000
10 -11.8142 1.00000
11 -11.5738 1.00000
12 -11.4355 1.00000
13 -10.8598 1.00000
14 -10.8017 1.00000
15 -10.6728 1.00000
16 -10.5000 1.00000
17 -10.3987 1.00000
18 -10.2349 1.00000
19 -9.6550 1.00000
20 -8.2940 1.00000
21 -7.7318 1.00000
22 -7.5036 1.00000
23 -6.9306 1.00000
24 -6.8337 1.00000
25 -6.7469 1.00000
26 -6.6230 1.00013
27 -6.2019 0.99987
28 -1.6475 -0.00000
29 -0.5241 0.00000
30 -0.1876 0.00000
31 -0.1320 0.00000
32 0.0547 0.00000
33 0.0913 0.00000
34 0.1075 0.00000
35 0.2454 0.00000
36 0.2875 0.00000
37 0.2968 0.00000
38 0.3503 0.00000
39 0.4464 0.00000
40 0.4617 0.00000
41 0.4686 0.00000
42 0.4787 0.00000
43 0.5004 0.00000
44 0.5163 0.00000
45 0.5501 0.00000
46 0.5926 0.00000
47 0.6461 0.00000
48 0.6675 0.00000
49 0.6963 0.00000
50 0.7144 0.00000
51 0.7373 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
19.639 27.407 -0.005 0.008 -0.000 -0.009 0.015 -0.000
27.407 38.253 -0.007 0.011 -0.000 -0.013 0.021 -0.000
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.009 -0.013 8.123 0.004 -0.000 15.163 0.007 -0.001
0.015 0.021 0.004 8.123 0.002 0.007 15.165 0.003
-0.000 -0.000 -0.000 0.002 8.125 -0.001 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.639 27.407 -0.005 0.008 -0.000 -0.009 0.015 -0.000
27.407 38.253 -0.007 0.011 -0.000 -0.013 0.021 -0.000
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.009 -0.013 8.123 0.004 -0.000 15.163 0.007 -0.001
0.015 0.021 0.004 8.123 0.002 0.007 15.165 0.003
-0.000 -0.000 -0.000 0.002 8.125 -0.001 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.566 -5.963 -0.651 1.199 -0.114 0.279 -0.506 0.052
-5.963 3.264 0.485 -0.882 0.082 -0.191 0.342 -0.035
-0.651 0.485 5.215 0.583 0.052 -1.632 -0.296 -0.018
1.199 -0.882 0.583 5.309 0.272 -0.296 -1.656 -0.132
-0.114 0.082 0.052 0.272 5.634 -0.018 -0.133 -1.820
0.279 -0.191 -1.632 -0.296 -0.018 0.535 0.129 0.005
-0.506 0.342 -0.296 -1.656 -0.133 0.129 0.538 0.056
0.052 -0.035 -0.018 -0.132 -1.820 0.005 0.056 0.615
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
-0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
------------------------ 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 1206.03367 2159.10835 1279.56136 18.06450 -224.72491 -226.62020
Hartree 1768.44839 2761.59685 2032.39373 -5.11821 -195.27051 -192.01447
E(xc) -215.70679 -215.48797 -215.57166 0.25058 -0.03912 0.02413
Local -3532.22281 -5491.16220 -3884.38712 -12.01589 421.18748 417.53576
n-local -87.73594 -93.81630 -95.39163 -1.71916 -1.67367 -1.82424
augment 13.54881 15.42280 15.58949 0.40452 0.29974 0.41684
Kinetic 843.75157 860.16819 863.65585 -0.12549 0.15862 2.43372
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9389557 -3.2261377 -3.2058287 -0.2591506 -0.0623697 -0.0484666
in kB -0.3923940 -0.4307371 -0.4280255 -0.0346004 -0.0083273 -0.0064710
external PRESSURE = -0.4170522 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
-----------------------------------------------------------------------------------------------
-.122E+02 -.233E+02 0.499E+02 0.122E+02 0.246E+02 -.520E+02 0.101E-02 -.132E+01 0.203E+01 0.894E-03 -.822E-03 0.219E-02
0.158E+02 -.471E+01 0.152E+03 -.165E+02 0.213E+01 -.150E+03 0.829E+00 0.268E+01 -.186E+01 0.772E-02 0.593E-02 0.525E-02
-.683E+02 -.190E+03 0.795E+02 0.684E+02 0.191E+03 -.797E+02 -.179E+00 -.432E+00 0.117E+00 0.171E-03 -.100E-01 0.624E-02
0.881E+02 0.211E+03 -.761E+02 -.900E+02 -.216E+03 0.800E+02 0.198E+01 0.494E+01 -.391E+01 -.245E-02 -.190E-03 0.838E-02
-.235E+03 0.562E+02 0.287E+02 0.241E+03 -.578E+02 -.313E+02 -.599E+01 0.157E+01 0.259E+01 0.230E-02 0.210E-02 -.193E-02
0.222E+03 -.101E+03 -.246E+02 -.229E+03 0.103E+03 0.235E+02 0.607E+01 -.201E+01 0.114E+01 0.324E-02 -.285E-02 -.687E-02
0.169E+02 0.143E+02 0.829E+02 -.185E+02 -.163E+02 -.879E+02 0.154E+01 0.201E+01 0.500E+01 0.471E-03 0.478E-03 0.315E-03
-.143E+02 -.548E+02 0.585E+02 0.150E+02 0.581E+02 -.631E+02 -.649E+00 -.326E+01 0.457E+01 0.505E-03 0.258E-03 0.929E-03
-.298E+02 -.600E+02 -.355E+02 0.314E+02 0.623E+02 0.404E+02 -.163E+01 -.228E+01 -.495E+01 0.403E-03 -.115E-02 0.132E-02
-.337E+02 0.769E+02 -.143E+02 0.377E+02 -.808E+02 0.148E+02 -.403E+01 0.386E+01 -.536E+00 -.923E-03 0.587E-03 0.116E-02
0.314E+02 0.180E+02 -.727E+02 -.327E+02 -.161E+02 0.778E+02 0.126E+01 -.196E+01 -.510E+01 0.426E-03 -.570E-03 -.569E-03
0.655E+02 0.562E+02 0.182E+02 -.701E+02 -.587E+02 -.203E+02 0.460E+01 0.247E+01 0.216E+01 0.172E-03 0.214E-03 0.216E-02
-.484E+02 0.705E+02 -.100E+02 0.496E+02 -.759E+02 0.110E+02 -.120E+01 0.538E+01 -.970E+00 0.116E-02 0.591E-03 -.791E-03
-.439E+02 0.150E+01 0.678E+02 0.439E+02 -.615E+00 -.733E+02 -.599E-01 -.877E+00 0.551E+01 0.586E-04 0.152E-03 0.571E-03
-.788E+02 -.298E+02 -.261E+02 0.829E+02 0.329E+02 0.284E+02 -.405E+01 -.316E+01 -.228E+01 -.299E-03 -.215E-04 -.125E-02
0.779E+02 0.315E+02 -.152E+02 -.815E+02 -.357E+02 0.159E+02 0.362E+01 0.417E+01 -.635E+00 -.174E-03 -.122E-02 -.123E-02
0.443E+02 -.615E+02 -.463E+02 -.458E+02 0.657E+02 0.498E+02 0.144E+01 -.419E+01 -.350E+01 0.700E-04 0.787E-03 -.870E-03
0.451E+02 -.409E+02 0.549E+02 -.456E+02 0.428E+02 -.601E+02 0.438E+00 -.190E+01 0.519E+01 0.125E-02 -.111E-02 -.105E-02
0.743E+02 0.151E+03 0.210E+03 -.769E+02 -.151E+03 -.245E+03 0.268E+01 -.821E-01 0.343E+02 -.746E-02 0.707E-02 0.162E-01
-.141E+03 -.253E+01 -.213E+03 0.136E+03 0.865E+01 0.247E+03 0.507E+01 -.610E+01 -.339E+02 0.145E-01 -.160E-01 0.517E-02
0.290E+02 -.113E+03 -.242E+03 -.115E+02 0.118E+03 0.274E+03 -.175E+02 -.486E+01 -.316E+02 0.112E-01 -.233E-01 0.163E-02
-----------------------------------------------------------------------------------------------
0.577E+01 0.542E+01 0.265E+02 -.213E-13 0.568E-13 0.114E-12 -.581E+01 -.536E+01 -.265E+02 0.331E-01 -.390E-01 0.370E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23805 10.37283 10.27568 -0.060348 0.002118 -0.039966
6.45576 11.38603 8.72973 0.051668 0.107965 0.036315
6.97162 12.62516 8.79569 -0.037175 -0.043111 -0.063569
5.11849 7.92704 10.67004 0.030892 0.056151 -0.056714
8.89351 9.82834 10.48525 0.016691 -0.022442 0.031499
3.97310 11.54371 11.07984 -0.062679 0.047581 0.008470
6.15600 10.99639 7.75080 -0.010690 -0.026788 0.008065
7.09916 13.25809 7.91052 0.006438 -0.026186 0.019738
7.28678 13.06553 9.74831 -0.008406 0.001923 -0.032740
5.91196 7.17036 10.77459 0.002693 -0.022031 0.012878
4.87284 8.32251 11.66976 -0.000919 -0.000443 0.005888
4.22248 7.44776 10.24908 0.006921 -0.011203 -0.011076
9.12635 8.76816 10.67523 -0.008279 -0.011026 -0.001836
8.89046 10.00071 9.39556 0.003488 0.008404 0.004751
9.68697 10.44740 10.93260 -0.016122 -0.012716 -0.001180
3.25961 10.71146 11.20617 0.005421 0.005426 0.015682
3.69185 12.36019 11.76181 -0.003722 -0.030008 -0.001555
3.89597 11.91420 10.04135 -0.001885 0.007797 0.042796
5.53905 8.96146 9.77329 0.020264 -0.013840 0.029995
7.65059 10.17373 11.09276 0.033080 -0.000312 0.009406
5.30120 11.13429 11.40296 0.032667 -0.017261 -0.016848
-----------------------------------------------------------------------------------
total drift: -0.004963 0.025162 -0.013537
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5168681622 eV
energy without entropy= -116.5285814960 energy(sigma->0) = -116.52077261
d Force = 0.1352358E-03[ 0.237E-04, 0.247E-03] d Energy = 0.1441082E-03-0.887E-05
d Force = 0.3013430E+00[ 0.302E+00, 0.301E+00] d Ewald = 0.3013428E+00 0.208E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5405557E-03 (-0.4742284E-02)
number of electron 54.0000012 magnetization 0.0000001
augmentation part 2.4797544 magnetization 0.0000000
free energy = -0.116517414179E+03 energy without entropy= -0.116529126488E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5730063E-04 (-0.8915959E-04)
number of electron 54.0000012 magnetization 0.0000000
augmentation part 2.4799465 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0946
1.0946
free energy = -0.116517471479E+03 energy without entropy= -0.116529183418E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.4648986E-05 (-0.3734455E-05)
number of electron 54.0000012 magnetization 0.0000000
augmentation part 2.4799465 magnetization 0.0000001
free energy = -0.116517466830E+03 energy without entropy= -0.116529178328E+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 -93.7815 2 -58.4477 3 -58.8641 4 -59.5658 5 -59.5391
6 -59.5084 7 -41.9373 8 -42.0692 9 -42.0204 10 -41.8221
11 -41.8625 12 -41.8474 13 -41.7855 14 -41.8509 15 -41.7772
16 -41.7732 17 -41.7935 18 -41.8044 19 -80.3180 20 -80.2681
21 -80.2248
E-fermi : -6.0332 XC(G=0): -0.2573 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4547 1.00000
2 -24.8076 1.00000
3 -24.7548 1.00000
4 -18.8083 1.00000
5 -17.1000 1.00000
6 -16.6939 1.00000
7 -16.4146 1.00000
8 -14.1556 1.00000
9 -12.9180 1.00000
10 -11.8185 1.00000
11 -11.5740 1.00000
12 -11.4349 1.00000
13 -10.8614 1.00000
14 -10.8027 1.00000
15 -10.6746 1.00000
16 -10.4998 1.00000
17 -10.4000 1.00000
18 -10.2349 1.00000
19 -9.6566 1.00000
20 -8.2952 1.00000
21 -7.7293 1.00000
22 -7.5039 1.00000
23 -6.9323 1.00000
24 -6.8326 1.00000
25 -6.7456 1.00000
26 -6.6232 1.00012
27 -6.2014 0.99987
28 -1.6467 -0.00000
29 -0.5239 0.00000
30 -0.1871 0.00000
31 -0.1322 0.00000
32 0.0546 0.00000
33 0.0901 0.00000
34 0.1085 0.00000
35 0.2461 0.00000
36 0.2887 0.00000
37 0.2983 0.00000
38 0.3525 0.00000
39 0.4486 0.00000
40 0.4636 0.00000
41 0.4683 0.00000
42 0.4794 0.00000
43 0.5015 0.00000
44 0.5173 0.00000
45 0.5499 0.00000
46 0.5952 0.00000
47 0.6474 0.00000
48 0.6687 0.00000
49 0.6975 0.00000
50 0.7161 0.00000
51 0.7374 0.00000
52 0.7891 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 -24.8076 1.00000
3 -24.7548 1.00000
4 -18.8083 1.00000
5 -17.1000 1.00000
6 -16.6939 1.00000
7 -16.4146 1.00000
8 -14.1556 1.00000
9 -12.9180 1.00000
10 -11.8185 1.00000
11 -11.5740 1.00000
12 -11.4349 1.00000
13 -10.8614 1.00000
14 -10.8027 1.00000
15 -10.6746 1.00000
16 -10.4998 1.00000
17 -10.4000 1.00000
18 -10.2349 1.00000
19 -9.6566 1.00000
20 -8.2952 1.00000
21 -7.7293 1.00000
22 -7.5039 1.00000
23 -6.9323 1.00000
24 -6.8326 1.00000
25 -6.7456 1.00000
26 -6.6232 1.00012
27 -6.2014 0.99987
28 -1.6467 -0.00000
29 -0.5239 0.00000
30 -0.1871 0.00000
31 -0.1322 0.00000
32 0.0546 0.00000
33 0.0901 0.00000
34 0.1085 0.00000
35 0.2461 0.00000
36 0.2887 0.00000
37 0.2983 0.00000
38 0.3525 0.00000
39 0.4486 0.00000
40 0.4636 0.00000
41 0.4683 0.00000
42 0.4794 0.00000
43 0.5015 0.00000
44 0.5173 0.00000
45 0.5499 0.00000
46 0.5952 0.00000
47 0.6474 0.00000
48 0.6686 0.00000
49 0.6975 0.00000
50 0.7161 0.00000
51 0.7374 0.00000
52 0.7891 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.639 27.407 -0.005 0.008 -0.000 -0.009 0.015 -0.000
27.407 38.253 -0.007 0.011 -0.000 -0.013 0.021 -0.000
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.009 -0.013 8.123 0.004 -0.000 15.163 0.007 -0.001
0.015 0.021 0.004 8.123 0.002 0.007 15.165 0.003
-0.000 -0.000 -0.000 0.002 8.125 -0.001 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.639 27.407 -0.005 0.008 -0.000 -0.009 0.015 -0.000
27.407 38.253 -0.007 0.011 -0.000 -0.013 0.021 -0.000
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.009 -0.013 8.123 0.004 -0.000 15.163 0.007 -0.001
0.015 0.021 0.004 8.123 0.002 0.007 15.165 0.003
-0.000 -0.000 -0.000 0.002 8.125 -0.001 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.562 -5.961 -0.649 1.196 -0.122 0.278 -0.505 0.055
-5.961 3.263 0.484 -0.880 0.087 -0.191 0.341 -0.037
-0.649 0.484 5.219 0.584 0.052 -1.634 -0.297 -0.018
1.196 -0.880 0.584 5.310 0.266 -0.296 -1.656 -0.130
-0.122 0.087 0.052 0.266 5.624 -0.018 -0.130 -1.816
0.278 -0.191 -1.634 -0.296 -0.018 0.536 0.129 0.005
-0.505 0.341 -0.297 -1.656 -0.130 0.129 0.538 0.055
0.055 -0.037 -0.018 -0.130 -1.816 0.005 0.055 0.613
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
------------------------ 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 1205.18657 2159.62337 1279.80839 17.92231 -224.45923 -227.06907
Hartree 1768.10664 2761.65524 2032.57340 -5.35078 -194.99022 -192.07622
E(xc) -215.71085 -215.49083 -215.57496 0.25114 -0.03912 0.02380
Local -3531.11030 -5491.64228 -3884.81338 -11.61626 420.62611 417.98070
n-local -87.75991 -93.81682 -95.40093 -1.72673 -1.66337 -1.83599
augment 13.55204 15.41965 15.59045 0.40531 0.29775 0.41938
Kinetic 843.83321 860.13941 863.68464 -0.12084 0.11880 2.46520
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9584562 -3.1681270 -3.1882425 -0.2358444 -0.1092806 -0.0921914
in kB -0.3949976 -0.4229918 -0.4256775 -0.0314887 -0.0145906 -0.0123089
external PRESSURE = -0.4145556 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 -.232E+02 0.500E+02 0.121E+02 0.246E+02 -.521E+02 0.313E-01 -.135E+01 0.204E+01 -.461E-02 -.246E-02 -.185E-02
0.159E+02 -.470E+01 0.152E+03 -.167E+02 0.212E+01 -.150E+03 0.822E+00 0.266E+01 -.188E+01 -.126E-03 -.399E-02 0.187E-02
-.683E+02 -.190E+03 0.796E+02 0.684E+02 0.191E+03 -.798E+02 -.178E+00 -.434E+00 0.132E+00 0.303E-02 0.103E-02 0.105E-01
0.882E+02 0.211E+03 -.763E+02 -.901E+02 -.216E+03 0.802E+02 0.197E+01 0.493E+01 -.390E+01 -.712E-02 -.103E-02 0.894E-02
-.235E+03 0.562E+02 0.287E+02 0.241E+03 -.578E+02 -.313E+02 -.598E+01 0.158E+01 0.258E+01 0.744E-03 0.333E-02 -.722E-02
0.222E+03 -.101E+03 -.248E+02 -.228E+03 0.103E+03 0.237E+02 0.608E+01 -.203E+01 0.114E+01 0.390E-02 -.584E-02 -.114E-01
0.169E+02 0.144E+02 0.829E+02 -.184E+02 -.164E+02 -.879E+02 0.153E+01 0.202E+01 0.499E+01 -.591E-03 -.182E-03 0.421E-03
-.143E+02 -.548E+02 0.586E+02 0.150E+02 0.580E+02 -.632E+02 -.652E+00 -.326E+01 0.458E+01 0.403E-03 0.120E-02 0.135E-02
-.298E+02 -.600E+02 -.354E+02 0.314E+02 0.623E+02 0.403E+02 -.163E+01 -.228E+01 -.494E+01 -.215E-03 -.897E-03 0.494E-03
-.336E+02 0.769E+02 -.143E+02 0.376E+02 -.808E+02 0.149E+02 -.401E+01 0.385E+01 -.539E+00 -.241E-02 0.140E-02 0.766E-03
0.315E+02 0.181E+02 -.727E+02 -.327E+02 -.161E+02 0.777E+02 0.126E+01 -.194E+01 -.508E+01 -.370E-03 -.972E-03 -.192E-02
0.655E+02 0.562E+02 0.182E+02 -.701E+02 -.587E+02 -.203E+02 0.459E+01 0.246E+01 0.215E+01 0.340E-03 0.124E-02 0.266E-02
-.484E+02 0.705E+02 -.100E+02 0.496E+02 -.759E+02 0.110E+02 -.120E+01 0.538E+01 -.973E+00 0.134E-02 0.722E-04 -.141E-02
-.439E+02 0.150E+01 0.677E+02 0.440E+02 -.610E+00 -.732E+02 -.651E-01 -.877E+00 0.551E+01 -.432E-03 0.372E-03 -.165E-03
-.789E+02 -.297E+02 -.261E+02 0.829E+02 0.329E+02 0.284E+02 -.406E+01 -.316E+01 -.229E+01 0.378E-03 0.834E-03 -.172E-02
0.779E+02 0.316E+02 -.153E+02 -.815E+02 -.358E+02 0.159E+02 0.362E+01 0.418E+01 -.635E+00 -.466E-03 -.142E-02 -.242E-02
0.443E+02 -.615E+02 -.464E+02 -.458E+02 0.657E+02 0.499E+02 0.144E+01 -.420E+01 -.351E+01 -.456E-03 0.165E-02 -.109E-02
0.452E+02 -.409E+02 0.549E+02 -.456E+02 0.429E+02 -.601E+02 0.444E+00 -.190E+01 0.521E+01 0.115E-02 -.164E-02 -.238E-02
0.741E+02 0.151E+03 0.211E+03 -.766E+02 -.151E+03 -.245E+03 0.261E+01 -.977E-01 0.344E+02 -.204E-01 0.133E-01 -.180E-02
-.141E+03 -.279E+01 -.213E+03 0.135E+03 0.897E+01 0.247E+03 0.510E+01 -.615E+01 -.339E+02 -.257E-02 -.193E-01 -.457E-02
0.291E+02 -.113E+03 -.242E+03 -.115E+02 0.118E+03 0.274E+03 -.175E+02 -.490E+01 -.316E+02 -.144E-01 -.137E-01 0.429E-02
-----------------------------------------------------------------------------------------------
0.586E+01 0.557E+01 0.265E+02 0.711E-14 0.568E-13 0.114E-12 -.582E+01 -.552E+01 -.265E+02 -.428E-01 -.269E-01 -.669E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23711 10.37332 10.27510 -0.025216 0.000420 -0.025696
6.45542 11.38659 8.72957 0.038292 0.078204 0.011218
6.97125 12.62535 8.79420 -0.026745 -0.031682 -0.034337
5.11939 7.92772 10.66879 0.007878 0.015310 -0.015332
8.89333 9.82800 10.48587 0.011084 -0.015814 0.026631
3.97244 11.54447 11.08100 -0.033697 0.013547 0.014518
6.15641 10.99492 7.75059 -0.007790 -0.016642 0.021332
7.09919 13.25728 7.90896 0.008382 -0.018207 0.008006
7.28683 13.06612 9.74707 -0.014123 -0.000830 -0.046578
5.91281 7.16995 10.77423 -0.011529 -0.006264 0.010483
4.87273 8.32279 11.66971 0.006373 -0.011433 -0.024848
4.22306 7.44780 10.24718 0.023521 -0.002805 -0.000240
9.12490 8.76789 10.67623 -0.004884 -0.018690 -0.002753
8.89136 10.00048 9.39614 0.003032 0.007363 0.005335
9.68677 10.44638 10.93378 -0.011206 -0.010501 -0.000183
3.26038 10.71163 11.20710 -0.006266 -0.003817 0.018862
3.69215 12.35920 11.76355 -0.013491 -0.003994 0.017924
3.89448 11.91481 10.04354 -0.003204 0.020341 0.017391
5.53990 8.96098 9.77308 0.028271 0.017570 0.012206
7.65047 10.17460 11.09263 0.010612 0.002500 0.001032
5.30143 11.13506 11.40268 0.020706 -0.014577 -0.014971
-----------------------------------------------------------------------------------
total drift: -0.006135 0.024232 -0.006210
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5174668304 eV
energy without entropy= -116.5291783275 energy(sigma->0) = -116.52137066
d Force = 0.5967308E-03[ 0.441E-03, 0.752E-03] d Energy = 0.5986682E-03-0.194E-05
d Force = 0.8503526E-01[ 0.857E-01, 0.844E-01] d Ewald = 0.8503528E-01-0.238E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000599 1 .order -0.000597 -0.000752 -0.000441
(g-gl).g = 0.255E-02 g.g = 0.269E-02 gl.gl = 0.360E-02
g(Force) = 0.269E-02 g(Stress)= 0.000E+00 ortho = 0.144E-03
gamma = 0.70893
trial = 0.26908
opt step = 0.65001 (harmonic = 0.65001) maximal distance =0.00529204
next E = -116.517777 (d E = -0.00091)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1890945E-03 (-0.9454875E-02)
number of electron 54.0000008 magnetization 0.0000000
augmentation part 2.4800501 magnetization 0.0000000
free energy = -0.116517660574E+03 energy without entropy= -0.116529370247E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1133028E-03 (-0.1799413E-03)
number of electron 54.0000008 magnetization 0.0000000
augmentation part 2.4803120 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0558
1.0558
free energy = -0.116517773877E+03 energy without entropy= -0.116529482769E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1422274E-04 (-0.6729536E-05)
number of electron 54.0000008 magnetization 0.0000000
augmentation part 2.4802145 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6172
0.9407 2.2937
free energy = -0.116517759654E+03 energy without entropy= -0.116529467803E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8096667E-05 (-0.6792626E-05)
number of electron 54.0000008 magnetization 0.0000000
augmentation part 2.4802145 magnetization 0.0000000
free energy = -0.116517767751E+03 energy without entropy= -0.116529475770E+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 -93.7835 2 -58.4474 3 -58.8641 4 -59.5738 5 -59.5339
6 -59.5043 7 -41.9302 8 -42.0734 9 -42.0167 10 -41.8098
11 -41.8500 12 -41.8361 13 -41.7833 14 -41.8481 15 -41.7750
16 -41.7822 17 -41.8086 18 -41.8219 19 -80.3233 20 -80.2622
21 -80.2266
E-fermi : -6.0320 XC(G=0): -0.2590 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4574 1.00000
2 -24.8109 1.00000
3 -24.7577 1.00000
4 -18.8108 1.00000
5 -17.1007 1.00000
6 -16.6894 1.00000
7 -16.4185 1.00000
8 -14.1552 1.00000
9 -12.9177 1.00000
10 -11.8249 1.00000
11 -11.5742 1.00000
12 -11.4338 1.00000
13 -10.8643 1.00000
14 -10.8040 1.00000
15 -10.6760 1.00000
16 -10.4991 1.00000
17 -10.4028 1.00000
18 -10.2338 1.00000
19 -9.6589 1.00000
20 -8.2969 1.00000
21 -7.7263 1.00000
22 -7.5042 1.00000
23 -6.9344 1.00000
24 -6.8311 1.00000
25 -6.7432 1.00000
26 -6.6233 1.00012
27 -6.2002 0.99988
28 -1.6460 -0.00000
29 -0.5238 0.00000
30 -0.1882 0.00000
31 -0.1328 0.00000
32 0.0513 0.00000
33 0.0894 0.00000
34 0.1087 0.00000
35 0.2459 0.00000
36 0.2894 0.00000
37 0.2953 0.00000
38 0.3530 0.00000
39 0.4508 0.00000
40 0.4611 0.00000
41 0.4662 0.00000
42 0.4767 0.00000
43 0.5002 0.00000
44 0.5152 0.00000
45 0.5518 0.00000
46 0.5941 0.00000
47 0.6477 0.00000
48 0.6653 0.00000
49 0.6885 0.00000
50 0.7164 0.00000
51 0.7343 0.00000
52 0.7868 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4574 1.00000
2 -24.8109 1.00000
3 -24.7577 1.00000
4 -18.8108 1.00000
5 -17.1007 1.00000
6 -16.6894 1.00000
7 -16.4185 1.00000
8 -14.1552 1.00000
9 -12.9177 1.00000
10 -11.8249 1.00000
11 -11.5742 1.00000
12 -11.4338 1.00000
13 -10.8643 1.00000
14 -10.8040 1.00000
15 -10.6760 1.00000
16 -10.4991 1.00000
17 -10.4028 1.00000
18 -10.2338 1.00000
19 -9.6589 1.00000
20 -8.2969 1.00000
21 -7.7263 1.00000
22 -7.5042 1.00000
23 -6.9344 1.00000
24 -6.8311 1.00000
25 -6.7432 1.00000
26 -6.6233 1.00012
27 -6.2002 0.99988
28 -1.6460 -0.00000
29 -0.5238 0.00000
30 -0.1882 0.00000
31 -0.1328 0.00000
32 0.0513 0.00000
33 0.0894 0.00000
34 0.1087 0.00000
35 0.2459 0.00000
36 0.2894 0.00000
37 0.2953 0.00000
38 0.3530 0.00000
39 0.4508 0.00000
40 0.4611 0.00000
41 0.4662 0.00000
42 0.4767 0.00000
43 0.5002 0.00000
44 0.5152 0.00000
45 0.5518 0.00000
46 0.5942 0.00000
47 0.6478 0.00000
48 0.6653 0.00000
49 0.6885 0.00000
50 0.7164 0.00000
51 0.7343 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
19.639 27.408 -0.005 0.008 -0.000 -0.010 0.015 -0.001
27.408 38.254 -0.007 0.011 -0.000 -0.013 0.020 -0.001
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.010 -0.013 8.123 0.004 -0.000 15.163 0.007 -0.001
0.015 0.020 0.004 8.123 0.002 0.007 15.165 0.003
-0.001 -0.001 -0.000 0.002 8.125 -0.001 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.639 27.408 -0.005 0.008 -0.000 -0.010 0.015 -0.001
27.408 38.254 -0.007 0.011 -0.000 -0.013 0.020 -0.001
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.010 -0.013 8.123 0.004 -0.000 15.163 0.007 -0.001
0.015 0.020 0.004 8.123 0.002 0.007 15.165 0.003
-0.001 -0.001 -0.000 0.002 8.125 -0.001 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.554 -5.955 -0.643 1.193 -0.132 0.276 -0.504 0.059
-5.955 3.260 0.481 -0.878 0.093 -0.190 0.341 -0.039
-0.643 0.481 5.225 0.588 0.052 -1.636 -0.298 -0.018
1.193 -0.878 0.588 5.310 0.256 -0.298 -1.656 -0.126
-0.132 0.093 0.052 0.256 5.608 -0.018 -0.126 -1.810
0.276 -0.190 -1.636 -0.298 -0.018 0.537 0.130 0.005
-0.504 0.341 -0.298 -1.656 -0.126 0.130 0.538 0.053
0.059 -0.039 -0.018 -0.126 -1.810 0.005 0.053 0.611
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
------------------------ 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 1203.98530 2160.35042 1280.16004 17.72067 -224.08530 -227.70380
Hartree 1767.62898 2761.72531 2032.81116 -5.67180 -194.59812 -192.16040
E(xc) -215.71728 -215.49549 -215.58026 0.25199 -0.03923 0.02335
Local -3529.56057 -5492.29237 -3885.40364 -11.04598 419.83379 418.60134
n-local -87.78763 -93.81326 -95.40945 -1.73868 -1.64686 -1.85117
augment 13.55541 15.41542 15.59119 0.40713 0.29473 0.42230
Kinetic 843.93727 860.10374 863.70990 -0.10992 0.06006 2.50507
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0143737 -3.0620917 -3.1769182 -0.1865917 -0.1809259 -0.1633103
in kB -0.4024634 -0.4088345 -0.4241655 -0.0249128 -0.0241563 -0.0218043
external PRESSURE = -0.4118212 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
-----------------------------------------------------------------------------------------------
-.120E+02 -.232E+02 0.501E+02 0.120E+02 0.246E+02 -.522E+02 0.788E-01 -.138E+01 0.205E+01 -.760E-02 -.328E-02 -.587E-02
0.160E+02 -.471E+01 0.152E+03 -.168E+02 0.212E+01 -.150E+03 0.811E+00 0.262E+01 -.190E+01 -.363E-02 0.637E-04 -.249E-02
-.682E+02 -.190E+03 0.797E+02 0.684E+02 0.191E+03 -.798E+02 -.174E+00 -.436E+00 0.159E+00 -.377E-02 -.189E-02 -.513E-02
0.883E+02 0.211E+03 -.766E+02 -.903E+02 -.216E+03 0.805E+02 0.197E+01 0.492E+01 -.389E+01 0.417E-02 0.912E-02 -.134E-01
-.235E+03 0.564E+02 0.286E+02 0.241E+03 -.580E+02 -.312E+02 -.598E+01 0.159E+01 0.257E+01 0.360E-02 -.265E-02 -.171E-02
0.222E+03 -.100E+03 -.250E+02 -.228E+03 0.103E+03 0.239E+02 0.610E+01 -.206E+01 0.112E+01 -.551E-02 0.288E-02 0.194E-02
0.168E+02 0.145E+02 0.828E+02 -.183E+02 -.165E+02 -.878E+02 0.152E+01 0.203E+01 0.498E+01 -.432E-03 0.134E-03 0.370E-03
-.144E+02 -.548E+02 0.587E+02 0.150E+02 0.580E+02 -.633E+02 -.657E+00 -.326E+01 0.459E+01 -.482E-03 -.384E-03 -.276E-03
-.298E+02 -.600E+02 -.354E+02 0.314E+02 0.622E+02 0.402E+02 -.163E+01 -.228E+01 -.493E+01 -.629E-03 0.131E-03 -.296E-03
-.335E+02 0.769E+02 -.144E+02 0.375E+02 -.807E+02 0.149E+02 -.400E+01 0.385E+01 -.543E+00 0.160E-02 -.346E-03 -.145E-02
0.315E+02 0.181E+02 -.726E+02 -.327E+02 -.162E+02 0.776E+02 0.126E+01 -.193E+01 -.506E+01 -.449E-03 0.188E-02 0.965E-03
0.654E+02 0.562E+02 0.182E+02 -.700E+02 -.586E+02 -.203E+02 0.457E+01 0.246E+01 0.215E+01 -.116E-02 0.350E-03 -.233E-02
-.483E+02 0.706E+02 -.101E+02 0.495E+02 -.760E+02 0.111E+02 -.119E+01 0.539E+01 -.978E+00 0.228E-03 -.220E-03 -.211E-03
-.440E+02 0.149E+01 0.677E+02 0.441E+02 -.602E+00 -.732E+02 -.729E-01 -.878E+00 0.551E+01 -.219E-03 -.241E-03 -.683E-03
-.789E+02 -.297E+02 -.262E+02 0.829E+02 0.328E+02 0.285E+02 -.406E+01 -.315E+01 -.230E+01 0.340E-03 -.184E-03 -.527E-04
0.778E+02 0.317E+02 -.153E+02 -.815E+02 -.359E+02 0.159E+02 0.361E+01 0.420E+01 -.635E+00 0.730E-03 0.224E-02 -.156E-03
0.443E+02 -.615E+02 -.466E+02 -.458E+02 0.657E+02 0.502E+02 0.144E+01 -.421E+01 -.354E+01 -.859E-04 -.164E-02 -.143E-02
0.452E+02 -.410E+02 0.549E+02 -.457E+02 0.429E+02 -.602E+02 0.452E+00 -.191E+01 0.522E+01 -.413E-03 -.580E-03 0.188E-02
0.737E+02 0.150E+03 0.211E+03 -.761E+02 -.150E+03 -.245E+03 0.250E+01 -.114E+00 0.344E+02 0.189E-02 -.344E-02 -.117E-01
-.140E+03 -.318E+01 -.213E+03 0.135E+03 0.941E+01 0.247E+03 0.514E+01 -.623E+01 -.338E+02 -.142E-02 0.298E-02 -.240E-02
0.290E+02 -.113E+03 -.242E+03 -.115E+02 0.118E+03 0.274E+03 -.176E+02 -.495E+01 -.315E+02 -.112E-01 0.809E-02 -.271E-02
-----------------------------------------------------------------------------------------------
0.588E+01 0.574E+01 0.264E+02 -.142E-13 0.142E-13 0.000E+00 -.587E+01 -.573E+01 -.264E+02 -.244E-01 0.130E-01 -.471E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23578 10.37401 10.27427 0.029062 0.002811 -0.003997
6.45493 11.38738 8.72936 0.019179 0.031828 -0.022882
6.97072 12.62562 8.79209 -0.007952 -0.011556 0.014002
5.12067 7.92868 10.66702 -0.025825 -0.047498 0.049409
8.89306 9.82753 10.48675 0.002292 -0.005961 0.021330
3.97151 11.54556 11.08264 0.009838 -0.035260 0.015072
6.15698 10.99285 7.75028 -0.003512 -0.002059 0.040987
7.09924 13.25613 7.90674 0.011558 -0.005923 -0.008518
7.28690 13.06694 9.74533 -0.022724 -0.005772 -0.067134
5.91400 7.16938 10.77372 -0.034723 0.018276 0.008247
4.87257 8.32319 11.66964 0.017287 -0.028687 -0.070998
4.22390 7.44786 10.24448 0.049309 0.010317 0.017804
9.12286 8.76751 10.67765 -0.000516 -0.030280 -0.003008
8.89263 10.00015 9.39696 0.002161 0.006043 0.007214
9.68647 10.44495 10.93545 -0.003691 -0.006875 0.002268
3.26147 10.71188 11.20842 -0.024298 -0.018888 0.023918
3.69257 12.35780 11.76602 -0.028630 0.035873 0.048682
3.89238 11.91567 10.04664 -0.005036 0.038770 -0.020915
5.54110 8.96030 9.77278 0.037613 0.064490 -0.021339
7.65031 10.17583 11.09245 -0.019669 0.003349 -0.015848
5.30176 11.13613 11.40228 -0.001724 -0.012998 -0.014294
-----------------------------------------------------------------------------------
total drift: -0.006156 0.021849 -0.011816
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5177677507 eV
energy without entropy= -116.5294757698 energy(sigma->0) = -116.52167042
d Force = 0.2737262E-03[-0.768E-04, 0.624E-03] d Energy = 0.3009203E-03-0.272E-04
d Force = 0.1225354E+00[ 0.124E+00, 0.121E+00] d Ewald = 0.1225356E+00-0.145E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 141( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5220226E-03 (-0.7237409E-02)
number of electron 54.0000004 magnetization 0.0000000
augmentation part 2.4805019 magnetization 0.0000000
free energy = -0.116518281677E+03 energy without entropy= -0.116529992240E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 141( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.8351262E-04 (-0.1378695E-03)
number of electron 54.0000004 magnetization 0.0000000
augmentation part 2.4805914 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0939
1.0939
free energy = -0.116518365189E+03 energy without entropy= -0.116530075417E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 141( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.4739925E-05 (-0.5052074E-05)
number of electron 54.0000004 magnetization 0.0000000
augmentation part 2.4805914 magnetization 0.0000000
free energy = -0.116518360449E+03 energy without entropy= -0.116530069813E+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 -93.7813 2 -58.4466 3 -58.8609 4 -59.5718 5 -59.5318
6 -59.5089 7 -41.9301 8 -42.0758 9 -42.0177 10 -41.8118
11 -41.8541 12 -41.8395 13 -41.7835 14 -41.8410 15 -41.7768
16 -41.7884 17 -41.8132 18 -41.8215 19 -80.3309 20 -80.2539
21 -80.2260
E-fermi : -6.0322 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 -25.4567 1.00000
2 -24.8079 1.00000
3 -24.7567 1.00000
4 -18.8175 1.00000
5 -17.1026 1.00000
6 -16.6935 1.00000
7 -16.4194 1.00000
8 -14.1551 1.00000
9 -12.9169 1.00000
10 -11.8260 1.00000
11 -11.5726 1.00000
12 -11.4340 1.00000
13 -10.8666 1.00000
14 -10.8044 1.00000
15 -10.6761 1.00000
16 -10.4984 1.00000
17 -10.4058 1.00000
18 -10.2328 1.00000
19 -9.6659 1.00000
20 -8.2937 1.00000
21 -7.7298 1.00000
22 -7.5051 1.00000
23 -6.9383 1.00000
24 -6.8287 1.00000
25 -6.7432 1.00000
26 -6.6231 1.00012
27 -6.2005 0.99988
28 -1.6401 -0.00000
29 -0.5254 0.00000
30 -0.1901 0.00000
31 -0.1349 0.00000
32 0.0500 0.00000
33 0.0879 0.00000
34 0.1080 0.00000
35 0.2472 0.00000
36 0.2900 0.00000
37 0.2949 0.00000
38 0.3512 0.00000
39 0.4495 0.00000
40 0.4601 0.00000
41 0.4657 0.00000
42 0.4763 0.00000
43 0.4986 0.00000
44 0.5142 0.00000
45 0.5527 0.00000
46 0.5933 0.00000
47 0.6488 0.00000
48 0.6658 0.00000
49 0.6905 0.00000
50 0.7175 0.00000
51 0.7341 0.00000
52 0.7869 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 -24.8079 1.00000
3 -24.7567 1.00000
4 -18.8175 1.00000
5 -17.1026 1.00000
6 -16.6935 1.00000
7 -16.4194 1.00000
8 -14.1551 1.00000
9 -12.9169 1.00000
10 -11.8260 1.00000
11 -11.5726 1.00000
12 -11.4340 1.00000
13 -10.8666 1.00000
14 -10.8044 1.00000
15 -10.6761 1.00000
16 -10.4984 1.00000
17 -10.4058 1.00000
18 -10.2328 1.00000
19 -9.6659 1.00000
20 -8.2937 1.00000
21 -7.7298 1.00000
22 -7.5051 1.00000
23 -6.9383 1.00000
24 -6.8287 1.00000
25 -6.7432 1.00000
26 -6.6231 1.00012
27 -6.2005 0.99988
28 -1.6401 -0.00000
29 -0.5254 0.00000
30 -0.1901 0.00000
31 -0.1349 0.00000
32 0.0500 0.00000
33 0.0879 0.00000
34 0.1080 0.00000
35 0.2472 0.00000
36 0.2900 0.00000
37 0.2950 0.00000
38 0.3513 0.00000
39 0.4495 0.00000
40 0.4601 0.00000
41 0.4657 0.00000
42 0.4763 0.00000
43 0.4986 0.00000
44 0.5142 0.00000
45 0.5527 0.00000
46 0.5933 0.00000
47 0.6488 0.00000
48 0.6658 0.00000
49 0.6906 0.00000
50 0.7175 0.00000
51 0.7341 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
19.639 27.407 -0.005 0.008 -0.000 -0.010 0.015 -0.001
27.407 38.253 -0.007 0.011 -0.000 -0.014 0.020 -0.001
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.010 -0.014 8.123 0.004 -0.000 15.163 0.007 -0.001
0.015 0.020 0.004 8.123 0.002 0.007 15.165 0.003
-0.001 -0.001 -0.000 0.002 8.125 -0.001 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.639 27.407 -0.005 0.008 -0.000 -0.010 0.015 -0.001
27.407 38.253 -0.007 0.011 -0.000 -0.014 0.020 -0.001
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.010 -0.014 8.123 0.004 -0.000 15.163 0.007 -0.001
0.015 0.020 0.004 8.123 0.002 0.007 15.165 0.003
-0.001 -0.001 -0.000 0.002 8.125 -0.001 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.563 -5.961 -0.651 1.191 -0.138 0.279 -0.503 0.061
-5.961 3.263 0.486 -0.877 0.097 -0.191 0.340 -0.041
-0.651 0.486 5.236 0.593 0.054 -1.641 -0.300 -0.019
1.191 -0.877 0.593 5.312 0.253 -0.300 -1.657 -0.125
-0.138 0.097 0.054 0.253 5.605 -0.019 -0.126 -1.808
0.279 -0.191 -1.641 -0.300 -0.019 0.538 0.131 0.006
-0.503 0.340 -0.300 -1.657 -0.126 0.131 0.538 0.053
0.061 -0.041 -0.019 -0.125 -1.808 0.006 0.053 0.610
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
------------------------ 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 1203.49964 2160.89910 1280.22776 17.56983 -223.48153 -228.00881
Hartree 1767.36393 2761.85483 2033.13381 -5.95306 -194.37664 -192.31016
E(xc) -215.72864 -215.50608 -215.59215 0.25187 -0.03820 0.02262
Local -3528.81694 -5492.87201 -3885.84345 -10.57453 419.09199 419.03849
n-local -87.81513 -93.80591 -95.43471 -1.73799 -1.64243 -1.85885
augment 13.55592 15.41140 15.59389 0.40757 0.29220 0.42411
Kinetic 844.04035 860.10522 863.84911 -0.10705 0.01046 2.54069
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9567281 -2.9692995 -3.1215874 -0.1433670 -0.1441453 -0.1519265
in kB -0.3947669 -0.3964454 -0.4167781 -0.0191416 -0.0192455 -0.0202844
external PRESSURE = -0.4026634 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
-----------------------------------------------------------------------------------------------
-.119E+02 -.234E+02 0.502E+02 0.119E+02 0.248E+02 -.522E+02 0.980E-01 -.136E+01 0.205E+01 -.669E-02 -.124E-04 0.291E-02
0.162E+02 -.464E+01 0.152E+03 -.170E+02 0.202E+01 -.150E+03 0.796E+00 0.258E+01 -.190E+01 -.207E-02 -.396E-02 0.393E-02
-.682E+02 -.191E+03 0.798E+02 0.684E+02 0.191E+03 -.800E+02 -.168E+00 -.425E+00 0.143E+00 0.377E-02 0.591E-02 0.916E-02
0.883E+02 0.211E+03 -.764E+02 -.903E+02 -.216E+03 0.804E+02 0.198E+01 0.493E+01 -.390E+01 -.882E-02 -.228E-02 0.765E-02
-.235E+03 0.565E+02 0.285E+02 0.241E+03 -.581E+02 -.310E+02 -.598E+01 0.160E+01 0.255E+01 0.961E-03 0.304E-02 -.779E-02
0.222E+03 -.100E+03 -.253E+02 -.228E+03 0.102E+03 0.242E+02 0.611E+01 -.205E+01 0.111E+01 0.963E-03 -.294E-02 -.125E-01
0.168E+02 0.146E+02 0.828E+02 -.183E+02 -.166E+02 -.877E+02 0.152E+01 0.204E+01 0.497E+01 -.139E-02 -.594E-03 -.109E-02
-.144E+02 -.547E+02 0.587E+02 0.151E+02 0.580E+02 -.633E+02 -.661E+00 -.325E+01 0.460E+01 0.256E-03 0.157E-02 0.166E-02
-.298E+02 -.600E+02 -.353E+02 0.314E+02 0.623E+02 0.402E+02 -.164E+01 -.228E+01 -.494E+01 0.978E-04 -.226E-03 0.164E-02
-.335E+02 0.769E+02 -.144E+02 0.375E+02 -.807E+02 0.149E+02 -.400E+01 0.385E+01 -.546E+00 -.226E-02 0.102E-04 0.120E-02
0.315E+02 0.181E+02 -.726E+02 -.328E+02 -.162E+02 0.776E+02 0.127E+01 -.193E+01 -.507E+01 -.153E-02 -.864E-03 0.290E-03
0.654E+02 0.562E+02 0.183E+02 -.700E+02 -.587E+02 -.205E+02 0.457E+01 0.246E+01 0.216E+01 -.148E-02 0.241E-03 0.264E-02
-.482E+02 0.706E+02 -.101E+02 0.494E+02 -.760E+02 0.111E+02 -.118E+01 0.539E+01 -.978E+00 0.140E-02 0.145E-03 -.150E-02
-.440E+02 0.148E+01 0.677E+02 0.441E+02 -.594E+00 -.731E+02 -.785E-01 -.879E+00 0.550E+01 -.841E-04 0.365E-03 -.212E-03
-.789E+02 -.297E+02 -.262E+02 0.830E+02 0.328E+02 0.286E+02 -.406E+01 -.315E+01 -.230E+01 0.702E-03 0.127E-02 -.188E-02
0.778E+02 0.318E+02 -.153E+02 -.815E+02 -.360E+02 0.160E+02 0.361E+01 0.420E+01 -.635E+00 -.555E-03 -.135E-02 -.282E-02
0.443E+02 -.614E+02 -.467E+02 -.458E+02 0.657E+02 0.503E+02 0.144E+01 -.421E+01 -.355E+01 -.275E-03 0.910E-03 -.237E-02
0.453E+02 -.410E+02 0.549E+02 -.457E+02 0.430E+02 -.601E+02 0.457E+00 -.191E+01 0.522E+01 0.654E-03 -.208E-02 -.129E-02
0.736E+02 0.151E+03 0.211E+03 -.760E+02 -.151E+03 -.245E+03 0.247E+01 -.502E-01 0.344E+02 -.458E-01 -.230E-01 0.142E-01
-.140E+03 -.345E+01 -.213E+03 0.135E+03 0.976E+01 0.246E+03 0.517E+01 -.628E+01 -.338E+02 0.843E-02 -.218E-01 0.868E-02
0.291E+02 -.113E+03 -.242E+03 -.115E+02 0.118E+03 0.273E+03 -.176E+02 -.496E+01 -.315E+02 -.171E-01 -.119E-01 0.143E-01
-----------------------------------------------------------------------------------------------
0.595E+01 0.578E+01 0.263E+02 -.284E-13 0.426E-13 0.114E-12 -.587E+01 -.570E+01 -.264E+02 -.708E-01 -.575E-01 0.369E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23518 10.37461 10.27354 0.055506 0.017656 0.001826
6.45486 11.38855 8.72880 -0.010574 -0.042118 -0.021488
6.97016 12.62564 8.79062 0.012236 0.036169 -0.005168
5.12127 7.92866 10.66641 -0.007970 -0.038226 0.023006
8.89289 9.82704 10.48782 -0.011010 -0.007772 0.007015
3.97092 11.54585 11.08423 0.022181 -0.028313 0.018596
6.15739 10.99114 7.75072 -0.003498 0.006455 0.037685
7.09947 13.25511 7.90480 0.011280 -0.001970 -0.013092
7.28658 13.06752 9.74279 -0.019765 0.002916 -0.048631
5.91440 7.16922 10.77345 -0.031364 0.019667 0.006699
4.87273 8.32303 11.66840 0.012833 -0.022239 -0.058284
4.22539 7.44808 10.24259 0.039224 0.007173 0.014540
9.12119 8.76669 10.67875 -0.000098 -0.029604 -0.002825
8.89370 9.99999 9.39775 0.002246 0.002266 0.015018
9.68617 10.44367 10.93685 0.004809 -0.002365 0.009319
3.26195 10.71176 11.20989 -0.032114 -0.025465 0.026054
3.69243 12.35727 11.76884 -0.028240 0.032926 0.047496
3.89059 11.91701 10.04880 -0.007137 0.039845 -0.022911
5.54269 8.96083 9.77218 0.024689 0.032454 -0.014107
7.64985 10.17689 11.09203 -0.021153 0.007252 -0.012192
5.30199 11.13679 11.40172 -0.012083 -0.006708 -0.008556
-----------------------------------------------------------------------------------
total drift: 0.003657 0.027715 -0.010423
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5183604493 eV
energy without entropy= -116.5300698126 energy(sigma->0) = -116.52226357
d Force = 0.5876805E-03[ 0.500E-03, 0.676E-03] d Energy = 0.5926986E-03-0.502E-05
d Force =-0.1307777E+00[-0.129E+00,-0.132E+00] d Ewald =-0.1307777E+00-0.104E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000593 1 .order -0.000588 -0.000676 -0.000500
(g-gl).g = 0.241E-02 g.g = 0.214E-02 gl.gl = 0.269E-02
g(Force) = 0.214E-02 g(Stress)= 0.000E+00 ortho =-0.202E-03
gamma = 0.89484
trial = 0.34526
opt step = 1.32398 (harmonic = 1.32398) maximal distance =0.01079658
next E = -116.519063 (d E = -0.00130)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1073228E-03 (-0.5750574E-01)
number of electron 53.9999996 magnetization -0.0000000
augmentation part 2.4814162 magnetization 0.0000000
free energy = -0.116518257866E+03 energy without entropy= -0.116529975333E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6407082E-03 (-0.1031895E-02)
number of electron 53.9999996 magnetization -0.0000000
augmentation part 2.4816455 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1433
1.1433
free energy = -0.116518898575E+03 energy without entropy= -0.116530615914E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.5975789E-04 (-0.3903300E-04)
number of electron 53.9999996 magnetization -0.0000000
augmentation part 2.4815258 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5968
1.0094 2.1841
free energy = -0.116518838817E+03 energy without entropy= -0.116530554027E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2949815E-04 (-0.2163597E-04)
number of electron 53.9999996 magnetization -0.0000000
augmentation part 2.4813972 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4344
2.3186 0.9923 0.9923
free energy = -0.116518868315E+03 energy without entropy= -0.116530581948E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 5) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3437176E-06 (-0.3342913E-05)
number of electron 53.9999996 magnetization -0.0000000
augmentation part 2.4813972 magnetization 0.0000000
free energy = -0.116518868659E+03 energy without entropy= -0.116530582661E+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 -93.7686 2 -58.4327 3 -58.8451 4 -59.5800 5 -59.5246
6 -59.5110 7 -41.9209 8 -42.0663 9 -42.0269 10 -41.8206
11 -41.8800 12 -41.8567 13 -41.7763 14 -41.8272 15 -41.7800
16 -41.8030 17 -41.8132 18 -41.8304 19 -80.3341 20 -80.2370
21 -80.2252
E-fermi : -6.0301 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 -25.4513 1.00000
2 -24.7974 1.00000
3 -24.7506 1.00000
4 -18.8288 1.00000
5 -17.1061 1.00000
6 -16.7065 1.00000
7 -16.4186 1.00000
8 -14.1509 1.00000
9 -12.9128 1.00000
10 -11.8274 1.00000
11 -11.5669 1.00000
12 -11.4305 1.00000
13 -10.8725 1.00000
14 -10.8050 1.00000
15 -10.6737 1.00000
16 -10.4966 1.00000
17 -10.4136 1.00000
18 -10.2277 1.00000
19 -9.6799 1.00000
20 -8.2814 1.00000
21 -7.7369 1.00000
22 -7.5061 1.00000
23 -6.9447 1.00000
24 -6.8213 1.00000
25 -6.7401 1.00000
26 -6.6194 1.00013
27 -6.1984 0.99987
28 -1.6190 -0.00000
29 -0.5309 0.00000
30 -0.1970 0.00000
31 -0.1393 0.00000
32 0.0465 0.00000
33 0.0843 0.00000
34 0.1033 0.00000
35 0.2448 0.00000
36 0.2847 0.00000
37 0.2888 0.00000
38 0.3412 0.00000
39 0.4420 0.00000
40 0.4526 0.00000
41 0.4606 0.00000
42 0.4712 0.00000
43 0.4919 0.00000
44 0.5086 0.00000
45 0.5472 0.00000
46 0.5874 0.00000
47 0.6387 0.00000
48 0.6567 0.00000
49 0.6958 0.00000
50 0.7139 0.00000
51 0.7306 0.00000
52 0.7846 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 -24.7974 1.00000
3 -24.7506 1.00000
4 -18.8288 1.00000
5 -17.1061 1.00000
6 -16.7065 1.00000
7 -16.4186 1.00000
8 -14.1509 1.00000
9 -12.9128 1.00000
10 -11.8274 1.00000
11 -11.5669 1.00000
12 -11.4305 1.00000
13 -10.8725 1.00000
14 -10.8050 1.00000
15 -10.6737 1.00000
16 -10.4966 1.00000
17 -10.4136 1.00000
18 -10.2277 1.00000
19 -9.6799 1.00000
20 -8.2814 1.00000
21 -7.7369 1.00000
22 -7.5061 1.00000
23 -6.9447 1.00000
24 -6.8213 1.00000
25 -6.7401 1.00000
26 -6.6194 1.00013
27 -6.1984 0.99987
28 -1.6190 -0.00000
29 -0.5309 0.00000
30 -0.1970 0.00000
31 -0.1393 0.00000
32 0.0466 0.00000
33 0.0843 0.00000
34 0.1033 0.00000
35 0.2449 0.00000
36 0.2847 0.00000
37 0.2888 0.00000
38 0.3412 0.00000
39 0.4420 0.00000
40 0.4526 0.00000
41 0.4606 0.00000
42 0.4712 0.00000
43 0.4919 0.00000
44 0.5086 0.00000
45 0.5473 0.00000
46 0.5874 0.00000
47 0.6388 0.00000
48 0.6568 0.00000
49 0.6959 0.00000
50 0.7139 0.00000
51 0.7306 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
19.638 27.406 -0.005 0.008 -0.001 -0.010 0.015 -0.001
27.406 38.251 -0.007 0.011 -0.001 -0.014 0.020 -0.002
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.001 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.010 -0.014 8.123 0.004 -0.000 15.163 0.007 -0.001
0.015 0.020 0.004 8.123 0.002 0.007 15.165 0.003
-0.001 -0.002 -0.000 0.002 8.125 -0.001 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.005 0.008 -0.001 -0.010 0.015 -0.001
27.406 38.251 -0.007 0.011 -0.001 -0.014 0.020 -0.002
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.001 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.010 -0.014 8.123 0.004 -0.000 15.163 0.007 -0.001
0.015 0.020 0.004 8.123 0.002 0.007 15.165 0.003
-0.001 -0.002 -0.000 0.002 8.125 -0.001 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.591 -5.978 -0.669 1.193 -0.153 0.286 -0.504 0.067
-5.978 3.273 0.496 -0.878 0.106 -0.195 0.340 -0.044
-0.669 0.496 5.269 0.608 0.060 -1.653 -0.307 -0.021
1.193 -0.878 0.608 5.319 0.248 -0.306 -1.660 -0.123
-0.153 0.106 0.060 0.248 5.600 -0.021 -0.123 -1.806
0.286 -0.195 -1.653 -0.306 -0.021 0.543 0.133 0.007
-0.504 0.340 -0.307 -1.660 -0.123 0.133 0.540 0.052
0.067 -0.044 -0.021 -0.123 -1.806 0.007 0.052 0.609
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
------------------------ 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 1202.10044 2162.45456 1280.42413 17.13981 -221.78152 -228.87260
Hartree 1766.60751 2762.13584 2033.95809 -6.73537 -193.78254 -192.73028
E(xc) -215.76396 -215.53983 -215.62947 0.25162 -0.03549 0.02097
Local -3526.72681 -5494.40372 -3887.01826 -9.21672 417.04035 420.27269
n-local -87.87973 -93.78570 -95.49457 -1.72980 -1.62920 -1.87940
augment 13.55567 15.39974 15.59952 0.40993 0.28545 0.42918
Kinetic 844.28296 860.09616 864.17714 -0.08565 -0.12474 2.64221
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8797800 -2.6987895 -3.0392708 0.0338211 -0.0276858 -0.1172321
in kB -0.3844932 -0.3603283 -0.4057876 0.0045156 -0.0036965 -0.0156522
external PRESSURE = -0.3835363 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
-----------------------------------------------------------------------------------------------
-.116E+02 -.238E+02 0.504E+02 0.116E+02 0.252E+02 -.525E+02 0.163E+00 -.129E+01 0.206E+01 -.596E-02 -.667E-02 -.125E-02
0.166E+02 -.445E+01 0.151E+03 -.174E+02 0.173E+01 -.150E+03 0.752E+00 0.246E+01 -.190E+01 -.259E-02 0.120E-02 -.137E-02
-.681E+02 -.191E+03 0.801E+02 0.684E+02 0.192E+03 -.803E+02 -.149E+00 -.391E+00 0.121E+00 -.469E-02 -.513E-02 -.397E-02
0.883E+02 0.211E+03 -.761E+02 -.903E+02 -.216E+03 0.799E+02 0.202E+01 0.493E+01 -.392E+01 -.136E-02 -.114E-02 -.310E-02
-.235E+03 0.570E+02 0.280E+02 0.241E+03 -.586E+02 -.306E+02 -.599E+01 0.162E+01 0.249E+01 -.111E-02 -.396E-02 0.374E-02
0.222E+03 -.100E+03 -.259E+02 -.228E+03 0.102E+03 0.249E+02 0.613E+01 -.204E+01 0.107E+01 -.753E-02 -.221E-02 0.556E-02
0.167E+02 0.150E+02 0.827E+02 -.182E+02 -.170E+02 -.877E+02 0.151E+01 0.209E+01 0.495E+01 -.426E-03 -.249E-04 0.101E-02
-.145E+02 -.546E+02 0.589E+02 0.152E+02 0.579E+02 -.635E+02 -.674E+00 -.324E+01 0.461E+01 -.466E-03 -.700E-03 0.515E-03
-.299E+02 -.601E+02 -.353E+02 0.315E+02 0.625E+02 0.403E+02 -.165E+01 -.231E+01 -.495E+01 -.754E-03 -.243E-03 -.582E-03
-.335E+02 0.769E+02 -.144E+02 0.375E+02 -.807E+02 0.150E+02 -.399E+01 0.385E+01 -.550E+00 -.641E-03 -.459E-03 -.283E-03
0.317E+02 0.181E+02 -.726E+02 -.329E+02 -.162E+02 0.776E+02 0.128E+01 -.194E+01 -.509E+01 -.691E-03 -.194E-03 0.227E-03
0.654E+02 0.562E+02 0.186E+02 -.699E+02 -.587E+02 -.207E+02 0.457E+01 0.247E+01 0.219E+01 -.425E-03 -.264E-03 -.184E-03
-.480E+02 0.707E+02 -.102E+02 0.492E+02 -.761E+02 0.112E+02 -.116E+01 0.539E+01 -.978E+00 -.243E-03 -.109E-02 0.576E-03
-.442E+02 0.145E+01 0.675E+02 0.443E+02 -.570E+00 -.730E+02 -.951E-01 -.881E+00 0.549E+01 -.394E-03 -.508E-03 -.822E-03
-.790E+02 -.295E+02 -.264E+02 0.831E+02 0.327E+02 0.287E+02 -.408E+01 -.316E+01 -.231E+01 0.447E-03 -.223E-03 0.661E-03
0.777E+02 0.320E+02 -.154E+02 -.814E+02 -.362E+02 0.161E+02 0.361E+01 0.423E+01 -.637E+00 -.768E-03 -.492E-03 0.619E-03
0.442E+02 -.612E+02 -.469E+02 -.457E+02 0.655E+02 0.505E+02 0.143E+01 -.419E+01 -.356E+01 -.108E-02 -.693E-03 0.433E-03
0.454E+02 -.411E+02 0.547E+02 -.459E+02 0.431E+02 -.600E+02 0.474E+00 -.193E+01 0.522E+01 -.113E-02 -.540E-03 0.326E-04
0.732E+02 0.151E+03 0.210E+03 -.755E+02 -.151E+03 -.245E+03 0.232E+01 0.115E+00 0.343E+02 0.566E-02 0.126E-02 -.423E-02
-.140E+03 -.428E+01 -.212E+03 0.135E+03 0.107E+02 0.246E+03 0.526E+01 -.644E+01 -.337E+02 -.105E-01 -.501E-03 -.752E-03
0.291E+02 -.113E+03 -.241E+03 -.115E+02 0.118E+03 0.272E+03 -.177E+02 -.503E+01 -.314E+02 -.425E-02 -.297E-02 -.683E-03
-----------------------------------------------------------------------------------------------
0.601E+01 0.574E+01 0.264E+02 0.284E-13 -.114E-12 0.171E-12 -.597E+01 -.568E+01 -.264E+02 -.389E-01 -.256E-01 -.385E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23350 10.37633 10.27146 0.133970 0.067777 0.022573
6.45466 11.39188 8.72722 -0.094454 -0.258490 -0.012643
6.96858 12.62572 8.78643 0.077357 0.180447 -0.047436
5.12299 7.92863 10.66468 0.035945 -0.015858 -0.036218
8.89239 9.82567 10.49085 -0.051678 -0.009891 -0.043564
3.96924 11.54668 11.08872 0.065076 -0.009439 0.018122
6.15854 10.98627 7.75195 -0.002768 0.029730 0.025538
7.10012 13.25219 7.89931 0.012342 0.011072 -0.025827
7.28568 13.06914 9.73561 -0.009309 0.028456 0.004313
5.91552 7.16876 10.77268 -0.026408 0.026314 0.005411
4.87319 8.32259 11.66488 0.001057 -0.007336 -0.024431
4.22963 7.44870 10.23723 0.013470 -0.000542 0.010579
9.11645 8.76437 10.68188 0.002454 -0.026653 -0.002724
8.89672 9.99952 9.39998 0.002990 -0.007488 0.040201
9.68531 10.44004 10.94081 0.030905 0.012261 0.029218
3.26330 10.71143 11.21406 -0.055543 -0.048616 0.030108
3.69204 12.35575 11.77682 -0.026619 0.028542 0.045797
3.88552 11.92081 10.05495 -0.009842 0.042858 -0.029688
5.54722 8.96232 9.77049 -0.028215 -0.055222 -0.005608
7.64855 10.17988 11.09087 -0.018655 0.007497 -0.010244
5.30266 11.13866 11.40012 -0.052074 0.004583 0.006525
-----------------------------------------------------------------------------------
total drift: 0.002371 0.027303 -0.014842
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5188686586 eV
energy without entropy= -116.5305826607 energy(sigma->0) = -116.52277333
d Force = 0.5171076E-03[-0.382E-03, 0.142E-02] d Energy = 0.5082093E-03 0.890E-05
d Force =-0.3526391E+00[-0.339E+00,-0.366E+00] d Ewald =-0.3526387E+00-0.329E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2068142E-03 (-0.9911251E-03)
number of electron 53.9999995 magnetization -0.0000000
augmentation part 2.4815255 magnetization -0.0000000
free energy = -0.116519075129E+03 energy without entropy= -0.116530789767E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1487349E-04 (-0.1853559E-04)
number of electron 53.9999995 magnetization -0.0000000
augmentation part 2.4815637 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1306
1.1306
free energy = -0.116519090003E+03 energy without entropy= -0.116530804712E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 3) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1865504E-05 (-0.4565054E-06)
number of electron 53.9999995 magnetization -0.0000000
augmentation part 2.4815637 magnetization -0.0000000
free energy = -0.116519091868E+03 energy without entropy= -0.116530805939E+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 -93.7680 2 -58.4334 3 -58.8459 4 -59.5795 5 -59.5233
6 -59.5112 7 -41.9222 8 -42.0687 9 -42.0271 10 -41.8233
11 -41.8816 12 -41.8588 13 -41.7753 14 -41.8243 15 -41.7783
16 -41.8035 17 -41.8138 18 -41.8280 19 -80.3347 20 -80.2365
21 -80.2250
E-fermi : -6.0298 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 -25.4511 1.00000
2 -24.7967 1.00000
3 -24.7506 1.00000
4 -18.8280 1.00000
5 -17.1063 1.00000
6 -16.7077 1.00000
7 -16.4178 1.00000
8 -14.1525 1.00000
9 -12.9127 1.00000
10 -11.8276 1.00000
11 -11.5664 1.00000
12 -11.4306 1.00000
13 -10.8730 1.00000
14 -10.8050 1.00000
15 -10.6730 1.00000
16 -10.4963 1.00000
17 -10.4143 1.00000
18 -10.2273 1.00000
19 -9.6804 1.00000
20 -8.2816 1.00000
21 -7.7378 1.00000
22 -7.5057 1.00000
23 -6.9439 1.00000
24 -6.8211 1.00000
25 -6.7397 1.00000
26 -6.6191 1.00013
27 -6.1981 0.99987
28 -1.6199 -0.00000
29 -0.5304 0.00000
30 -0.1957 0.00000
31 -0.1380 0.00000
32 0.0479 0.00000
33 0.0866 0.00000
34 0.1041 0.00000
35 0.2451 0.00000
36 0.2855 0.00000
37 0.2894 0.00000
38 0.3409 0.00000
39 0.4425 0.00000
40 0.4538 0.00000
41 0.4609 0.00000
42 0.4724 0.00000
43 0.4929 0.00000
44 0.5101 0.00000
45 0.5470 0.00000
46 0.5876 0.00000
47 0.6409 0.00000
48 0.6574 0.00000
49 0.6967 0.00000
50 0.7136 0.00000
51 0.7313 0.00000
52 0.7854 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4511 1.00000
2 -24.7967 1.00000
3 -24.7506 1.00000
4 -18.8280 1.00000
5 -17.1063 1.00000
6 -16.7077 1.00000
7 -16.4178 1.00000
8 -14.1525 1.00000
9 -12.9127 1.00000
10 -11.8276 1.00000
11 -11.5664 1.00000
12 -11.4306 1.00000
13 -10.8730 1.00000
14 -10.8050 1.00000
15 -10.6730 1.00000
16 -10.4963 1.00000
17 -10.4143 1.00000
18 -10.2273 1.00000
19 -9.6804 1.00000
20 -8.2816 1.00000
21 -7.7378 1.00000
22 -7.5057 1.00000
23 -6.9439 1.00000
24 -6.8211 1.00000
25 -6.7397 1.00000
26 -6.6191 1.00013
27 -6.1981 0.99987
28 -1.6199 -0.00000
29 -0.5304 0.00000
30 -0.1956 0.00000
31 -0.1380 0.00000
32 0.0479 0.00000
33 0.0866 0.00000
34 0.1041 0.00000
35 0.2451 0.00000
36 0.2855 0.00000
37 0.2894 0.00000
38 0.3410 0.00000
39 0.4425 0.00000
40 0.4538 0.00000
41 0.4609 0.00000
42 0.4724 0.00000
43 0.4930 0.00000
44 0.5102 0.00000
45 0.5470 0.00000
46 0.5877 0.00000
47 0.6409 0.00000
48 0.6574 0.00000
49 0.6968 0.00000
50 0.7136 0.00000
51 0.7314 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
19.638 27.406 -0.005 0.008 -0.001 -0.010 0.015 -0.001
27.406 38.251 -0.007 0.011 -0.001 -0.014 0.020 -0.002
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.001 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.010 -0.014 8.123 0.004 -0.000 15.163 0.007 -0.001
0.015 0.020 0.004 8.123 0.002 0.007 15.165 0.003
-0.001 -0.002 -0.000 0.002 8.125 -0.001 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.005 0.008 -0.001 -0.010 0.015 -0.001
27.406 38.251 -0.007 0.011 -0.001 -0.014 0.020 -0.002
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.001 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.010 -0.014 8.123 0.004 -0.000 15.163 0.007 -0.001
0.015 0.020 0.004 8.123 0.002 0.007 15.165 0.003
-0.001 -0.002 -0.000 0.002 8.125 -0.001 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.600 -5.983 -0.672 1.192 -0.151 0.287 -0.503 0.066
-5.983 3.276 0.498 -0.878 0.105 -0.196 0.340 -0.044
-0.672 0.498 5.273 0.608 0.060 -1.654 -0.307 -0.021
1.192 -0.878 0.608 5.321 0.248 -0.306 -1.660 -0.123
-0.151 0.105 0.060 0.248 5.602 -0.021 -0.124 -1.807
0.287 -0.196 -1.654 -0.306 -0.021 0.543 0.133 0.007
-0.503 0.340 -0.307 -1.660 -0.124 0.133 0.540 0.052
0.066 -0.044 -0.021 -0.123 -1.807 0.007 0.052 0.610
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
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0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
------------------------ 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 1201.93510 2162.47950 1280.54083 16.97437 -221.62605 -228.96710
Hartree 1766.46131 2762.17574 2034.06773 -6.83537 -193.68369 -192.78916
E(xc) -215.76596 -215.54166 -215.63183 0.25148 -0.03518 0.02050
Local -3526.40275 -5494.47308 -3887.23807 -8.96722 416.80119 420.41982
n-local -87.88393 -93.78597 -95.49852 -1.73249 -1.63038 -1.87936
augment 13.55670 15.40010 15.60122 0.41060 0.28498 0.42969
Kinetic 844.30619 860.09117 864.21939 -0.07783 -0.13356 2.65822
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8491965 -2.7100470 -2.9951132 0.0235431 -0.0226877 -0.1073822
in kB -0.3804098 -0.3618313 -0.3998919 0.0031434 -0.0030291 -0.0143371
external PRESSURE = -0.3807110 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
-----------------------------------------------------------------------------------------------
-.115E+02 -.239E+02 0.504E+02 0.115E+02 0.252E+02 -.525E+02 0.156E+00 -.128E+01 0.207E+01 -.382E-02 -.165E-02 0.204E-02
0.166E+02 -.452E+01 0.151E+03 -.174E+02 0.181E+01 -.150E+03 0.754E+00 0.247E+01 -.190E+01 -.150E-03 0.129E-03 0.281E-02
-.681E+02 -.191E+03 0.801E+02 0.683E+02 0.191E+03 -.803E+02 -.154E+00 -.402E+00 0.116E+00 -.169E-03 -.171E-02 0.453E-02
0.883E+02 0.211E+03 -.760E+02 -.902E+02 -.216E+03 0.799E+02 0.202E+01 0.493E+01 -.392E+01 -.449E-02 -.193E-02 0.349E-02
-.235E+03 0.570E+02 0.280E+02 0.241E+03 -.586E+02 -.305E+02 -.599E+01 0.162E+01 0.249E+01 0.590E-03 0.177E-03 -.183E-02
0.222E+03 -.100E+03 -.260E+02 -.228E+03 0.102E+03 0.249E+02 0.613E+01 -.203E+01 0.107E+01 -.113E-02 -.235E-02 -.359E-02
0.167E+02 0.150E+02 0.827E+02 -.182E+02 -.171E+02 -.877E+02 0.151E+01 0.209E+01 0.495E+01 -.667E-03 -.488E-03 -.571E-03
-.145E+02 -.546E+02 0.589E+02 0.152E+02 0.578E+02 -.635E+02 -.675E+00 -.324E+01 0.461E+01 0.121E-03 0.775E-03 0.212E-03
-.299E+02 -.601E+02 -.353E+02 0.315E+02 0.625E+02 0.403E+02 -.165E+01 -.231E+01 -.495E+01 0.370E-04 -.188E-03 0.118E-02
-.335E+02 0.769E+02 -.144E+02 0.375E+02 -.807E+02 0.150E+02 -.399E+01 0.385E+01 -.552E+00 -.958E-03 -.417E-03 0.602E-03
0.317E+02 0.181E+02 -.726E+02 -.330E+02 -.162E+02 0.776E+02 0.128E+01 -.194E+01 -.509E+01 -.783E-03 -.587E-03 0.325E-03
0.654E+02 0.562E+02 0.186E+02 -.699E+02 -.587E+02 -.208E+02 0.457E+01 0.247E+01 0.219E+01 -.816E-03 -.225E-03 0.103E-02
-.480E+02 0.707E+02 -.102E+02 0.492E+02 -.761E+02 0.112E+02 -.116E+01 0.539E+01 -.978E+00 0.343E-03 -.129E-03 -.356E-03
-.442E+02 0.144E+01 0.675E+02 0.443E+02 -.564E+00 -.730E+02 -.980E-01 -.882E+00 0.549E+01 -.281E-04 -.655E-04 -.413E-04
-.790E+02 -.295E+02 -.264E+02 0.831E+02 0.327E+02 0.288E+02 -.408E+01 -.316E+01 -.231E+01 0.140E-03 0.204E-03 -.627E-03
0.777E+02 0.320E+02 -.154E+02 -.814E+02 -.362E+02 0.161E+02 0.361E+01 0.423E+01 -.637E+00 -.206E-03 -.598E-03 -.843E-03
0.442E+02 -.612E+02 -.470E+02 -.456E+02 0.654E+02 0.506E+02 0.143E+01 -.419E+01 -.356E+01 -.282E-03 -.391E-04 -.762E-03
0.454E+02 -.411E+02 0.547E+02 -.459E+02 0.431E+02 -.600E+02 0.477E+00 -.193E+01 0.522E+01 -.786E-04 -.110E-02 -.289E-04
0.731E+02 0.151E+03 0.210E+03 -.755E+02 -.151E+03 -.245E+03 0.231E+01 0.127E+00 0.343E+02 -.155E-01 -.690E-02 0.652E-02
-.140E+03 -.439E+01 -.212E+03 0.135E+03 0.109E+02 0.246E+03 0.526E+01 -.646E+01 -.337E+02 0.266E-02 -.961E-02 0.452E-02
0.291E+02 -.113E+03 -.241E+03 -.114E+02 0.118E+03 0.272E+03 -.177E+02 -.503E+01 -.314E+02 -.510E-02 -.674E-02 0.508E-02
-----------------------------------------------------------------------------------------------
0.604E+01 0.574E+01 0.264E+02 -.853E-13 0.568E-13 0.114E-12 -.601E+01 -.568E+01 -.264E+02 -.303E-01 -.334E-01 0.237E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23348 10.37666 10.27122 0.132971 0.066146 0.022714
6.45449 11.39192 8.72700 -0.087298 -0.243104 -0.008711
6.96849 12.62600 8.78581 0.067880 0.157194 -0.053528
5.12328 7.92860 10.66440 0.038781 -0.010831 -0.043168
8.89224 9.82547 10.49118 -0.051438 -0.010268 -0.042412
3.96912 11.54677 11.08933 0.062180 -0.005496 0.019204
6.15869 10.98568 7.75215 -0.004222 0.029690 0.019632
7.10022 13.25183 7.89854 0.012878 0.014886 -0.030853
7.28555 13.06940 9.73467 -0.007293 0.032871 0.011475
5.91562 7.16874 10.77258 -0.023086 0.024935 0.005068
4.87325 8.32252 11.66438 -0.000182 -0.005435 -0.020242
4.23021 7.44878 10.23654 0.010030 -0.002023 0.009485
9.11583 8.76403 10.68229 0.002029 -0.024853 -0.002928
8.89712 9.99945 9.40033 0.002514 -0.008060 0.038974
9.68524 10.43959 10.94137 0.031188 0.011782 0.030069
3.26340 10.71131 11.21466 -0.055601 -0.048005 0.030134
3.69195 12.35559 11.77794 -0.025285 0.025423 0.043699
3.88484 11.92137 10.05571 -0.009972 0.042540 -0.028724
5.54778 8.96243 9.77025 -0.029486 -0.058475 -0.001231
7.64835 10.18029 11.09070 -0.016250 0.006876 -0.007742
5.30267 11.13891 11.39992 -0.050338 0.004207 0.009081
-----------------------------------------------------------------------------------
total drift: -0.000250 0.026914 -0.013590
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5190918681 eV
energy without entropy= -116.5308059394 energy(sigma->0) = -116.52299656
d Force = 0.2194947E-03[ 0.213E-03, 0.226E-03] d Energy = 0.2232095E-03-0.371E-05
d Force = 0.2371030E-01[ 0.239E-01, 0.235E-01] d Ewald = 0.2371030E-01 0.434E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000223 1 .order -0.000219 -0.000226 -0.000213
(g-gl).g = 0.874E-02 g.g = 0.878E-02 gl.gl = 0.214E-02
g(Force) = 0.878E-02 g(Stress)= 0.000E+00 ortho =-0.390E-03
gamma = 4.09053
trial = 0.03146
opt step = 0.12584 (harmonic = 0.54572) maximal distance =0.00447562
next E = -116.520829 (d E = -0.00196)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4508541E-03 (-0.8817502E-02)
number of electron 53.9999993 magnetization -0.0000000
augmentation part 2.4817380 magnetization -0.0000000
free energy = -0.116519540857E+03 energy without entropy= -0.116531254890E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1049813E-03 (-0.1547948E-03)
number of electron 53.9999993 magnetization -0.0000000
augmentation part 2.4818405 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1790
1.1790
free energy = -0.116519645838E+03 energy without entropy= -0.116531360887E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1889017E-05 (-0.4519093E-05)
number of electron 53.9999993 magnetization -0.0000000
augmentation part 2.4818405 magnetization -0.0000000
free energy = -0.116519643949E+03 energy without entropy= -0.116531358020E+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 -93.7655 2 -58.4329 3 -58.8454 4 -59.5783 5 -59.5225
6 -59.5124 7 -41.9279 8 -42.0767 9 -42.0333 10 -41.8276
11 -41.8857 12 -41.8624 13 -41.7741 14 -41.8216 15 -41.7766
16 -41.8036 17 -41.8123 18 -41.8240 19 -80.3342 20 -80.2348
21 -80.2244
E-fermi : -6.0289 XC(G=0): -0.2631 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4504 1.00000
2 -24.7943 1.00000
3 -24.7511 1.00000
4 -18.8257 1.00000
5 -17.1073 1.00000
6 -16.7102 1.00000
7 -16.4165 1.00000
8 -14.1584 1.00000
9 -12.9129 1.00000
10 -11.8276 1.00000
11 -11.5659 1.00000
12 -11.4314 1.00000
13 -10.8737 1.00000
14 -10.8050 1.00000
15 -10.6719 1.00000
16 -10.4961 1.00000
17 -10.4154 1.00000
18 -10.2267 1.00000
19 -9.6821 1.00000
20 -8.2830 1.00000
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22 -7.5051 1.00000
23 -6.9418 1.00000
24 -6.8204 1.00000
25 -6.7386 1.00000
26 -6.6181 1.00013
27 -6.1971 0.99987
28 -1.6234 -0.00000
29 -0.5300 0.00000
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31 -0.1376 0.00000
32 0.0494 0.00000
33 0.0884 0.00000
34 0.1045 0.00000
35 0.2452 0.00000
36 0.2875 0.00000
37 0.2905 0.00000
38 0.3415 0.00000
39 0.4439 0.00000
40 0.4559 0.00000
41 0.4616 0.00000
42 0.4740 0.00000
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49 0.6975 0.00000
50 0.7133 0.00000
51 0.7337 0.00000
52 0.7868 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4504 1.00000
2 -24.7943 1.00000
3 -24.7511 1.00000
4 -18.8257 1.00000
5 -17.1073 1.00000
6 -16.7102 1.00000
7 -16.4165 1.00000
8 -14.1584 1.00000
9 -12.9129 1.00000
10 -11.8276 1.00000
11 -11.5659 1.00000
12 -11.4314 1.00000
13 -10.8737 1.00000
14 -10.8050 1.00000
15 -10.6719 1.00000
16 -10.4961 1.00000
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18 -10.2267 1.00000
19 -9.6821 1.00000
20 -8.2830 1.00000
21 -7.7399 1.00000
22 -7.5051 1.00000
23 -6.9418 1.00000
24 -6.8204 1.00000
25 -6.7386 1.00000
26 -6.6181 1.00013
27 -6.1971 0.99987
28 -1.6234 -0.00000
29 -0.5300 0.00000
30 -0.1945 0.00000
31 -0.1376 0.00000
32 0.0494 0.00000
33 0.0884 0.00000
34 0.1045 0.00000
35 0.2452 0.00000
36 0.2875 0.00000
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47 0.6433 0.00000
48 0.6588 0.00000
49 0.6975 0.00000
50 0.7134 0.00000
51 0.7338 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
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27.405 38.251 -0.007 0.011 -0.001 -0.014 0.020 -0.002
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0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
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-0.001 -0.002 -0.000 0.002 8.125 -0.000 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.638 27.405 -0.005 0.008 -0.001 -0.010 0.015 -0.001
27.405 38.251 -0.007 0.011 -0.001 -0.014 0.020 -0.002
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0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
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0.015 0.020 0.004 8.123 0.002 0.007 15.165 0.003
-0.001 -0.002 -0.000 0.002 8.125 -0.000 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.610 -5.989 -0.674 1.191 -0.147 0.288 -0.503 0.064
-5.989 3.279 0.500 -0.878 0.102 -0.197 0.340 -0.043
-0.674 0.500 5.277 0.607 0.059 -1.656 -0.307 -0.020
1.191 -0.878 0.607 5.327 0.249 -0.306 -1.662 -0.124
-0.147 0.102 0.059 0.249 5.603 -0.021 -0.124 -1.807
0.288 -0.197 -1.656 -0.306 -0.021 0.544 0.133 0.006
-0.503 0.340 -0.307 -1.662 -0.124 0.133 0.541 0.053
0.064 -0.043 -0.020 -0.124 -1.807 0.006 0.053 0.610
total augmentation occupancy for first ion, spin component: 2
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0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
------------------------ 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 1201.43620 2162.55374 1280.89161 16.47800 -221.16016 -229.25054
Hartree 1766.02869 2762.25223 2034.36939 -7.15039 -193.38263 -192.96372
E(xc) -215.77274 -215.54769 -215.63957 0.25103 -0.03409 0.01916
Local -3525.45641 -5494.63434 -3887.88284 -8.19090 416.07785 420.86031
n-local -87.89482 -93.78439 -95.51297 -1.73903 -1.63653 -1.88069
augment 13.55802 15.39961 15.60439 0.41276 0.28364 0.43133
Kinetic 844.34920 860.06996 864.31049 -0.04775 -0.16194 2.70351
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8077105 -2.7467479 -2.9153485 0.0137133 -0.0138631 -0.0806323
in kB -0.3748708 -0.3667314 -0.3892421 0.0018309 -0.0018509 -0.0107656
external PRESSURE = -0.3769481 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
-----------------------------------------------------------------------------------------------
-.113E+02 -.240E+02 0.505E+02 0.113E+02 0.254E+02 -.525E+02 0.136E+00 -.128E+01 0.208E+01 -.340E-02 0.737E-03 0.442E-02
0.166E+02 -.473E+01 0.151E+03 -.174E+02 0.206E+01 -.149E+03 0.760E+00 0.247E+01 -.190E+01 0.389E-02 0.411E-02 0.597E-02
-.679E+02 -.191E+03 0.802E+02 0.681E+02 0.191E+03 -.804E+02 -.164E+00 -.430E+00 0.111E+00 0.209E-02 -.324E-02 0.118E-01
0.883E+02 0.211E+03 -.759E+02 -.902E+02 -.216E+03 0.798E+02 0.203E+01 0.493E+01 -.392E+01 -.776E-02 -.296E-02 0.966E-02
-.235E+03 0.572E+02 0.278E+02 0.241E+03 -.588E+02 -.303E+02 -.599E+01 0.163E+01 0.249E+01 0.324E-02 0.367E-02 -.636E-02
0.222E+03 -.100E+03 -.262E+02 -.228E+03 0.102E+03 0.252E+02 0.613E+01 -.203E+01 0.106E+01 0.301E-02 -.312E-02 -.118E-01
0.166E+02 0.151E+02 0.827E+02 -.182E+02 -.172E+02 -.877E+02 0.151E+01 0.211E+01 0.496E+01 -.726E-03 -.107E-03 -.139E-02
-.146E+02 -.545E+02 0.590E+02 0.153E+02 0.578E+02 -.637E+02 -.680E+00 -.324E+01 0.463E+01 0.503E-03 0.176E-02 0.123E-02
-.299E+02 -.602E+02 -.353E+02 0.316E+02 0.625E+02 0.403E+02 -.166E+01 -.231E+01 -.497E+01 0.559E-03 -.806E-03 0.266E-02
-.335E+02 0.769E+02 -.145E+02 0.375E+02 -.808E+02 0.150E+02 -.400E+01 0.386E+01 -.556E+00 -.157E-02 -.496E-03 0.161E-02
0.317E+02 0.181E+02 -.725E+02 -.330E+02 -.162E+02 0.776E+02 0.128E+01 -.194E+01 -.509E+01 -.111E-02 -.114E-02 0.854E-03
0.654E+02 0.562E+02 0.187E+02 -.699E+02 -.587E+02 -.209E+02 0.457E+01 0.247E+01 0.220E+01 -.165E-02 -.378E-03 0.291E-02
-.479E+02 0.707E+02 -.103E+02 0.491E+02 -.761E+02 0.112E+02 -.115E+01 0.539E+01 -.978E+00 0.157E-02 0.637E-03 -.135E-02
-.443E+02 0.142E+01 0.675E+02 0.444E+02 -.545E+00 -.729E+02 -.106E+00 -.884E+00 0.548E+01 0.154E-03 0.521E-03 0.734E-04
-.790E+02 -.295E+02 -.265E+02 0.831E+02 0.326E+02 0.288E+02 -.408E+01 -.315E+01 -.232E+01 0.249E-03 0.103E-02 -.211E-02
0.777E+02 0.320E+02 -.154E+02 -.813E+02 -.363E+02 0.161E+02 0.361E+01 0.423E+01 -.636E+00 -.623E-04 -.111E-02 -.262E-02
0.442E+02 -.611E+02 -.471E+02 -.456E+02 0.653E+02 0.507E+02 0.143E+01 -.418E+01 -.357E+01 0.263E-03 0.816E-03 -.233E-02
0.455E+02 -.412E+02 0.546E+02 -.460E+02 0.432E+02 -.599E+02 0.484E+00 -.194E+01 0.521E+01 0.124E-02 -.217E-02 -.969E-03
0.730E+02 0.151E+03 0.210E+03 -.753E+02 -.152E+03 -.245E+03 0.227E+01 0.157E+00 0.343E+02 -.347E-01 -.131E-01 0.175E-01
-.141E+03 -.471E+01 -.212E+03 0.135E+03 0.112E+02 0.246E+03 0.527E+01 -.651E+01 -.336E+02 0.141E-01 -.216E-01 0.116E-01
0.291E+02 -.113E+03 -.241E+03 -.113E+02 0.118E+03 0.272E+03 -.178E+02 -.503E+01 -.313E+02 -.342E-02 -.134E-01 0.137E-01
-----------------------------------------------------------------------------------------------
0.613E+01 0.575E+01 0.263E+02 0.142E-13 -.426E-13 -.171E-12 -.611E+01 -.567E+01 -.263E+02 -.235E-01 -.504E-01 0.551E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23342 10.37765 10.27050 0.128091 0.062189 0.029174
6.45398 11.39205 8.72632 -0.065894 -0.202108 0.006963
6.96822 12.62685 8.78394 0.044364 0.094612 -0.063135
5.12412 7.92851 10.66355 0.045737 0.004301 -0.060345
8.89181 9.82488 10.49218 -0.049348 -0.009655 -0.042511
3.96876 11.54705 11.09119 0.054711 0.004074 0.016430
6.15913 10.98390 7.75276 -0.010184 0.027899 -0.001822
7.10053 13.25073 7.89626 0.014921 0.028868 -0.047256
7.28515 13.07017 9.73185 -0.000536 0.046978 0.034804
5.91594 7.16868 10.77230 -0.013420 0.020381 0.004655
4.87343 8.32231 11.66288 -0.004162 -0.000154 -0.008143
4.23194 7.44902 10.23448 -0.000794 -0.006611 0.006824
9.11398 8.76299 10.68351 0.000588 -0.018893 -0.004174
8.89833 9.99923 9.40139 0.001216 -0.010016 0.037512
9.68505 10.43821 10.94307 0.031384 0.010218 0.031626
3.26368 10.71096 11.21644 -0.055324 -0.046099 0.029154
3.69167 12.35513 11.78130 -0.021307 0.016937 0.037055
3.88280 11.92307 10.05800 -0.009944 0.040411 -0.024019
5.54943 8.96277 9.76956 -0.038906 -0.069910 0.005019
7.64775 10.18151 11.09019 -0.003753 0.004489 -0.001379
5.30269 11.13967 11.39933 -0.047441 0.002089 0.013567
-----------------------------------------------------------------------------------
total drift: -0.002613 0.024245 -0.010383
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5196439489 eV
energy without entropy= -116.5313580199 energy(sigma->0) = -116.52354864
d Force = 0.5527515E-03[ 0.467E-03, 0.639E-03] d Energy = 0.5520808E-03 0.671E-06
d Force = 0.7388970E-01[ 0.760E-01, 0.718E-01] d Ewald = 0.7388956E-01 0.149E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 145( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2044390E-03 (-0.3522514E-01)
number of electron 53.9999991 magnetization -0.0000000
augmentation part 2.4821654 magnetization -0.0000000
free energy = -0.116519850277E+03 energy without entropy= -0.116531564277E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 145( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4137959E-03 (-0.6138931E-03)
number of electron 53.9999991 magnetization -0.0000000
augmentation part 2.4823981 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1926
1.1926
free energy = -0.116520264073E+03 energy without entropy= -0.116531980105E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 145( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1759393E-04 (-0.1817410E-04)
number of electron 53.9999991 magnetization 0.0000000
augmentation part 2.4822887 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6419
0.9875 2.2963
free energy = -0.116520246479E+03 energy without entropy= -0.116531960446E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 145( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2791440E-04 (-0.1102704E-04)
number of electron 53.9999991 magnetization 0.0000000
augmentation part 2.4821867 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4374
2.3498 0.9812 0.9812
free energy = -0.116520274393E+03 energy without entropy= -0.116531986561E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 145( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1739193E-05 (-0.1604800E-05)
number of electron 53.9999991 magnetization 0.0000000
augmentation part 2.4821867 magnetization -0.0000000
free energy = -0.116520276133E+03 energy without entropy= -0.116531989359E+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 -93.7580 2 -58.4289 3 -58.8426 4 -59.5771 5 -59.5227
6 -59.5135 7 -41.9354 8 -42.0846 9 -42.0510 10 -41.8342
11 -41.8984 12 -41.8705 13 -41.7694 14 -41.8218 15 -41.7749
16 -41.8013 17 -41.8021 18 -41.8215 19 -80.3280 20 -80.2317
21 -80.2255
E-fermi : -6.0264 XC(G=0): -0.2616 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4480 1.00000
2 -24.7879 1.00000
3 -24.7518 1.00000
4 -18.8201 1.00000
5 -17.1088 1.00000
6 -16.7143 1.00000
7 -16.4139 1.00000
8 -14.1682 1.00000
9 -12.9131 1.00000
10 -11.8267 1.00000
11 -11.5650 1.00000
12 -11.4318 1.00000
13 -10.8743 1.00000
14 -10.8046 1.00000
15 -10.6697 1.00000
16 -10.4957 1.00000
17 -10.4169 1.00000
18 -10.2254 1.00000
19 -9.6843 1.00000
20 -8.2848 1.00000
21 -7.7427 1.00000
22 -7.5036 1.00000
23 -6.9371 1.00000
24 -6.8186 1.00000
25 -6.7358 1.00000
26 -6.6159 1.00012
27 -6.1946 0.99987
28 -1.6293 -0.00000
29 -0.5302 0.00000
30 -0.1951 0.00000
31 -0.1372 0.00000
32 0.0518 0.00000
33 0.0889 0.00000
34 0.1044 0.00000
35 0.2455 0.00000
36 0.2902 0.00000
37 0.2913 0.00000
38 0.3423 0.00000
39 0.4457 0.00000
40 0.4582 0.00000
41 0.4625 0.00000
42 0.4753 0.00000
43 0.4967 0.00000
44 0.5135 0.00000
45 0.5523 0.00000
46 0.5912 0.00000
47 0.6426 0.00000
48 0.6612 0.00000
49 0.6992 0.00000
50 0.7118 0.00000
51 0.7391 0.00000
52 0.7891 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 -24.7879 1.00000
3 -24.7518 1.00000
4 -18.8201 1.00000
5 -17.1088 1.00000
6 -16.7143 1.00000
7 -16.4139 1.00000
8 -14.1682 1.00000
9 -12.9131 1.00000
10 -11.8267 1.00000
11 -11.5650 1.00000
12 -11.4318 1.00000
13 -10.8743 1.00000
14 -10.8046 1.00000
15 -10.6697 1.00000
16 -10.4957 1.00000
17 -10.4169 1.00000
18 -10.2254 1.00000
19 -9.6843 1.00000
20 -8.2848 1.00000
21 -7.7427 1.00000
22 -7.5036 1.00000
23 -6.9371 1.00000
24 -6.8186 1.00000
25 -6.7358 1.00000
26 -6.6159 1.00012
27 -6.1946 0.99987
28 -1.6293 -0.00000
29 -0.5302 0.00000
30 -0.1951 0.00000
31 -0.1372 0.00000
32 0.0518 0.00000
33 0.0889 0.00000
34 0.1044 0.00000
35 0.2455 0.00000
36 0.2902 0.00000
37 0.2913 0.00000
38 0.3423 0.00000
39 0.4457 0.00000
40 0.4582 0.00000
41 0.4625 0.00000
42 0.4753 0.00000
43 0.4967 0.00000
44 0.5135 0.00000
45 0.5523 0.00000
46 0.5912 0.00000
47 0.6425 0.00000
48 0.6612 0.00000
49 0.6992 0.00000
50 0.7118 0.00000
51 0.7392 0.00000
52 0.7891 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.637 27.405 -0.005 0.008 -0.001 -0.010 0.015 -0.001
27.405 38.250 -0.007 0.011 -0.001 -0.013 0.020 -0.002
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.001 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.010 -0.013 8.123 0.004 -0.000 15.163 0.007 -0.000
0.015 0.020 0.004 8.123 0.002 0.007 15.165 0.003
-0.001 -0.002 -0.000 0.002 8.125 -0.000 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.637 27.405 -0.005 0.008 -0.001 -0.010 0.015 -0.001
27.405 38.250 -0.007 0.011 -0.001 -0.013 0.020 -0.002
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.001 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.010 -0.013 8.123 0.004 -0.000 15.163 0.007 -0.000
0.015 0.020 0.004 8.123 0.002 0.007 15.165 0.003
-0.001 -0.002 -0.000 0.002 8.125 -0.000 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.629 -6.000 -0.675 1.194 -0.139 0.289 -0.504 0.061
-6.000 3.286 0.500 -0.880 0.098 -0.197 0.341 -0.041
-0.675 0.500 5.286 0.606 0.056 -1.660 -0.306 -0.019
1.194 -0.880 0.606 5.339 0.251 -0.306 -1.667 -0.124
-0.139 0.098 0.056 0.251 5.607 -0.019 -0.125 -1.809
0.289 -0.197 -1.660 -0.306 -0.019 0.545 0.133 0.006
-0.504 0.341 -0.306 -1.667 -0.125 0.133 0.542 0.053
0.061 -0.041 -0.019 -0.124 -1.809 0.006 0.053 0.610
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
------------------------ 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 1200.42543 2162.69960 1281.59637 15.48511 -220.23083 -229.81720
Hartree 1765.16486 2762.37713 2034.94011 -7.77463 -192.79174 -193.31179
E(xc) -215.78701 -215.56110 -215.65593 0.25010 -0.03201 0.01686
Local -3523.56107 -5494.93117 -3889.13933 -6.64067 414.64606 421.74233
n-local -87.92490 -93.78518 -95.54155 -1.75024 -1.64990 -1.88265
augment 13.56008 15.39811 15.60983 0.41749 0.28104 0.43454
Kinetic 844.42186 860.02393 864.47076 0.01447 -0.21925 2.79374
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7565958 -2.8345522 -2.7755827 0.0016308 0.0033819 -0.0241777
in kB -0.3680463 -0.3784546 -0.3705813 0.0002177 0.0004515 -0.0032281
external PRESSURE = -0.3723607 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 -.244E+02 0.506E+02 0.110E+02 0.257E+02 -.527E+02 0.964E-01 -.127E+01 0.211E+01 0.351E-04 -.507E-02 -.411E-03
0.167E+02 -.513E+01 0.151E+03 -.175E+02 0.254E+01 -.149E+03 0.772E+00 0.248E+01 -.189E+01 -.147E-02 -.311E-02 -.297E-02
-.676E+02 -.190E+03 0.805E+02 0.678E+02 0.191E+03 -.806E+02 -.180E+00 -.482E+00 0.106E+00 0.208E-03 0.141E-02 -.488E-02
0.882E+02 0.211E+03 -.757E+02 -.902E+02 -.215E+03 0.795E+02 0.204E+01 0.493E+01 -.393E+01 0.176E-02 -.630E-03 -.268E-02
-.235E+03 0.576E+02 0.274E+02 0.241E+03 -.592E+02 -.299E+02 -.599E+01 0.166E+01 0.247E+01 -.157E-02 -.241E-02 0.339E-02
0.222E+03 -.100E+03 -.267E+02 -.228E+03 0.102E+03 0.257E+02 0.613E+01 -.202E+01 0.104E+01 -.338E-02 -.825E-03 0.504E-02
0.166E+02 0.153E+02 0.828E+02 -.181E+02 -.174E+02 -.878E+02 0.151E+01 0.214E+01 0.497E+01 0.664E-04 -.142E-03 0.358E-03
-.146E+02 -.544E+02 0.592E+02 0.154E+02 0.577E+02 -.639E+02 -.690E+00 -.323E+01 0.466E+01 0.112E-03 -.122E-03 0.863E-04
-.299E+02 -.602E+02 -.353E+02 0.316E+02 0.626E+02 0.404E+02 -.167E+01 -.233E+01 -.499E+01 0.142E-03 0.333E-03 -.272E-03
-.335E+02 0.770E+02 -.145E+02 0.375E+02 -.808E+02 0.151E+02 -.400E+01 0.387E+01 -.563E+00 -.369E-03 0.254E-03 -.257E-03
0.318E+02 0.181E+02 -.725E+02 -.331E+02 -.161E+02 0.776E+02 0.129E+01 -.195E+01 -.511E+01 0.222E-03 -.327E-03 -.219E-03
0.653E+02 0.563E+02 0.189E+02 -.699E+02 -.588E+02 -.211E+02 0.458E+01 0.247E+01 0.222E+01 0.522E-03 -.150E-04 0.145E-04
-.478E+02 0.708E+02 -.103E+02 0.489E+02 -.762E+02 0.113E+02 -.113E+01 0.539E+01 -.980E+00 -.114E-03 -.628E-03 0.547E-03
-.445E+02 0.138E+01 0.674E+02 0.446E+02 -.507E+00 -.729E+02 -.123E+00 -.888E+00 0.548E+01 -.228E-03 -.258E-03 -.490E-03
-.790E+02 -.293E+02 -.266E+02 0.831E+02 0.325E+02 0.290E+02 -.408E+01 -.314E+01 -.232E+01 0.293E-03 -.597E-04 0.614E-03
0.776E+02 0.321E+02 -.155E+02 -.812E+02 -.364E+02 0.161E+02 0.360E+01 0.424E+01 -.636E+00 -.729E-03 -.731E-03 0.750E-03
0.441E+02 -.609E+02 -.472E+02 -.455E+02 0.651E+02 0.508E+02 0.143E+01 -.416E+01 -.357E+01 -.554E-03 0.120E-03 0.928E-03
0.456E+02 -.413E+02 0.545E+02 -.461E+02 0.433E+02 -.597E+02 0.500E+00 -.195E+01 0.520E+01 -.423E-03 0.740E-04 -.643E-03
0.726E+02 0.152E+03 0.210E+03 -.749E+02 -.152E+03 -.245E+03 0.217E+01 0.209E+00 0.343E+02 0.743E-02 -.218E-02 -.232E-02
-.141E+03 -.540E+01 -.212E+03 0.135E+03 0.120E+02 0.246E+03 0.530E+01 -.661E+01 -.336E+02 -.683E-02 0.129E-02 -.164E-03
0.290E+02 -.113E+03 -.240E+03 -.112E+02 0.118E+03 0.271E+03 -.178E+02 -.503E+01 -.312E+02 0.220E-02 -.110E-02 0.102E-02
-----------------------------------------------------------------------------------------------
0.631E+01 0.571E+01 0.262E+02 0.355E-13 0.284E-13 -.568E-13 -.631E+01 -.567E+01 -.262E+02 -.267E-02 -.141E-01 -.256E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23331 10.37962 10.26907 0.116874 0.056667 0.039867
6.45295 11.39232 8.72496 -0.021823 -0.118106 0.040935
6.96768 12.62855 8.78021 -0.001330 -0.031977 -0.079393
5.12580 7.92834 10.66185 0.061024 0.032245 -0.094540
8.89094 9.82371 10.49417 -0.046727 -0.008337 -0.044447
3.96803 11.54762 11.09489 0.038590 0.022597 0.010491
6.16001 10.98033 7.75396 -0.023016 0.022688 -0.046530
7.10116 13.24853 7.89169 0.019327 0.058232 -0.082405
7.28435 13.07172 9.72623 0.012878 0.074983 0.082178
5.91658 7.16855 10.77174 0.005584 0.010072 0.004851
4.87380 8.32190 11.65989 -0.012639 0.009504 0.016385
4.23541 7.44951 10.23035 -0.023339 -0.016597 0.001870
9.11027 8.76092 10.68595 -0.002597 -0.006980 -0.006669
8.90074 9.99880 9.40352 -0.001419 -0.014373 0.037124
9.68465 10.43546 10.94645 0.031085 0.006542 0.034358
3.26425 10.71026 11.22000 -0.054397 -0.042451 0.027290
3.69112 12.35419 11.78801 -0.013680 -0.000140 0.023901
3.87871 11.92645 10.06257 -0.009555 0.034560 -0.011433
5.55275 8.96344 9.76817 -0.053996 -0.094559 0.013635
7.64655 10.18394 11.08918 0.023227 0.003935 0.012600
5.30274 11.14118 11.39813 -0.044073 0.001496 0.019934
-----------------------------------------------------------------------------------
total drift: 0.000159 0.023798 -0.011906
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5202761325 eV
energy without entropy= -116.5319893593 energy(sigma->0) = -116.52418054
d Force = 0.6070079E-03[ 0.281E-03, 0.933E-03] d Energy = 0.6321836E-03-0.252E-04
d Force = 0.1601987E+00[ 0.168E+00, 0.152E+00] d Ewald = 0.1601978E+00 0.872E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 146( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.7073816E-05 (-0.6606234E-02)
number of electron 53.9999991 magnetization 0.0000000
augmentation part 2.4824252 magnetization -0.0000000
free energy = -0.116520267320E+03 energy without entropy= -0.116531981853E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 146( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.8404948E-04 (-0.1198171E-03)
number of electron 53.9999991 magnetization 0.0000000
augmentation part 2.4825146 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1445
1.1445
free energy = -0.116520351369E+03 energy without entropy= -0.116532066446E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 146( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2779848E-05 (-0.3196175E-05)
number of electron 53.9999991 magnetization 0.0000000
augmentation part 2.4825146 magnetization 0.0000000
free energy = -0.116520348589E+03 energy without entropy= -0.116532062255E+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 -93.7565 2 -58.4296 3 -58.8433 4 -59.5761 5 -59.5218
6 -59.5135 7 -41.9414 8 -42.0936 9 -42.0555 10 -41.8382
11 -41.9007 12 -41.8730 13 -41.7694 14 -41.8187 15 -41.7736
16 -41.8011 17 -41.8016 18 -41.8160 19 -80.3280 20 -80.2309
21 -80.2248
E-fermi : -6.0257 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 -25.4476 1.00000
2 -24.7860 1.00000
3 -24.7521 1.00000
4 -18.8186 1.00000
5 -17.1096 1.00000
6 -16.7163 1.00000
7 -16.4126 1.00000
8 -14.1739 1.00000
9 -12.9133 1.00000
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14 -10.8047 1.00000
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18 -10.2249 1.00000
19 -9.6862 1.00000
20 -8.2863 1.00000
21 -7.7445 1.00000
22 -7.5032 1.00000
23 -6.9358 1.00000
24 -6.8182 1.00000
25 -6.7350 1.00000
26 -6.6151 1.00013
27 -6.1940 0.99987
28 -1.6328 -0.00000
29 -0.5298 0.00000
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47 0.6440 0.00000
48 0.6634 0.00000
49 0.6994 0.00000
50 0.7127 0.00000
51 0.7411 0.00000
52 0.7901 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4476 1.00000
2 -24.7860 1.00000
3 -24.7521 1.00000
4 -18.8186 1.00000
5 -17.1096 1.00000
6 -16.7163 1.00000
7 -16.4126 1.00000
8 -14.1739 1.00000
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14 -10.8047 1.00000
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18 -10.2249 1.00000
19 -9.6862 1.00000
20 -8.2863 1.00000
21 -7.7445 1.00000
22 -7.5032 1.00000
23 -6.9358 1.00000
24 -6.8182 1.00000
25 -6.7350 1.00000
26 -6.6151 1.00013
27 -6.1940 0.99987
28 -1.6328 -0.00000
29 -0.5298 0.00000
30 -0.1945 0.00000
31 -0.1366 0.00000
32 0.0526 0.00000
33 0.0901 0.00000
34 0.1049 0.00000
35 0.2462 0.00000
36 0.2911 0.00000
37 0.2933 0.00000
38 0.3433 0.00000
39 0.4464 0.00000
40 0.4593 0.00000
41 0.4633 0.00000
42 0.4756 0.00000
43 0.4978 0.00000
44 0.5146 0.00000
45 0.5537 0.00000
46 0.5923 0.00000
47 0.6439 0.00000
48 0.6634 0.00000
49 0.6993 0.00000
50 0.7126 0.00000
51 0.7410 0.00000
52 0.7901 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.637 27.404 -0.005 0.008 -0.001 -0.010 0.015 -0.001
27.404 38.249 -0.007 0.011 -0.001 -0.013 0.020 -0.002
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.001 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.010 -0.013 8.123 0.004 -0.000 15.163 0.007 -0.000
0.015 0.020 0.004 8.123 0.002 0.007 15.165 0.003
-0.001 -0.002 -0.000 0.002 8.125 -0.000 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.637 27.404 -0.005 0.008 -0.001 -0.010 0.015 -0.001
27.404 38.249 -0.007 0.011 -0.001 -0.013 0.020 -0.002
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.001 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.010 -0.013 8.123 0.004 -0.000 15.163 0.007 -0.000
0.015 0.020 0.004 8.123 0.002 0.007 15.165 0.003
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total augmentation occupancy for first ion, spin component: 1
11.640 -6.007 -0.679 1.193 -0.134 0.290 -0.504 0.059
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-0.679 0.503 5.291 0.605 0.055 -1.661 -0.306 -0.019
1.193 -0.880 0.605 5.344 0.253 -0.306 -1.669 -0.125
-0.134 0.094 0.055 0.253 5.609 -0.019 -0.125 -1.810
0.290 -0.198 -1.661 -0.306 -0.019 0.546 0.133 0.006
-0.504 0.341 -0.306 -1.669 -0.125 0.133 0.543 0.053
0.059 -0.040 -0.019 -0.125 -1.810 0.006 0.053 0.610
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000
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0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
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-0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
------------------------ 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 1199.98479 2162.76133 1281.90120 15.05746 -219.83162 -230.06115
Hartree 1764.77887 2762.45042 2035.21222 -8.04250 -192.53461 -193.46036
E(xc) -215.79231 -215.56566 -215.66205 0.24975 -0.03109 0.01565
Local -3522.71711 -5495.07327 -3889.70765 -5.97763 414.02721 422.11871
n-local -87.93564 -93.78398 -95.55256 -1.75747 -1.65602 -1.88490
augment 13.56175 15.39811 15.61293 0.41925 0.27987 0.43600
Kinetic 844.46403 860.00575 864.55490 0.03952 -0.24167 2.83389
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7114668 -2.8631573 -2.6968665 -0.0116249 0.0120730 -0.0021612
in kB -0.3620209 -0.3822738 -0.3600715 -0.0015521 0.0016119 -0.0002886
external PRESSURE = -0.3681221 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
-----------------------------------------------------------------------------------------------
-.108E+02 -.245E+02 0.506E+02 0.108E+02 0.258E+02 -.527E+02 0.794E-01 -.126E+01 0.212E+01 -.237E-02 0.479E-03 0.388E-02
0.167E+02 -.532E+01 0.151E+03 -.175E+02 0.275E+01 -.149E+03 0.777E+00 0.248E+01 -.189E+01 0.414E-02 0.367E-02 0.542E-02
-.675E+02 -.190E+03 0.805E+02 0.676E+02 0.191E+03 -.807E+02 -.189E+00 -.506E+00 0.986E-01 0.256E-02 -.282E-02 0.107E-01
0.882E+02 0.210E+03 -.756E+02 -.902E+02 -.215E+03 0.794E+02 0.205E+01 0.493E+01 -.393E+01 -.634E-02 -.230E-02 0.844E-02
-.235E+03 0.577E+02 0.273E+02 0.241E+03 -.594E+02 -.298E+02 -.599E+01 0.166E+01 0.246E+01 0.333E-02 0.339E-02 -.539E-02
0.222E+03 -.999E+02 -.269E+02 -.228E+03 0.102E+03 0.259E+02 0.613E+01 -.201E+01 0.104E+01 0.293E-02 -.277E-02 -.105E-01
0.166E+02 0.154E+02 0.828E+02 -.181E+02 -.175E+02 -.878E+02 0.151E+01 0.216E+01 0.497E+01 -.485E-03 -.827E-04 -.127E-02
-.147E+02 -.543E+02 0.592E+02 0.154E+02 0.576E+02 -.640E+02 -.694E+00 -.323E+01 0.467E+01 0.610E-03 0.162E-02 0.102E-02
-.299E+02 -.602E+02 -.353E+02 0.316E+02 0.627E+02 0.404E+02 -.167E+01 -.233E+01 -.500E+01 0.668E-03 -.709E-03 0.242E-02
-.334E+02 0.770E+02 -.146E+02 0.375E+02 -.808E+02 0.151E+02 -.400E+01 0.387E+01 -.566E+00 -.119E-02 -.496E-03 0.148E-02
0.319E+02 0.181E+02 -.725E+02 -.332E+02 -.161E+02 0.776E+02 0.130E+01 -.195E+01 -.511E+01 -.865E-03 -.966E-03 0.896E-03
0.653E+02 0.563E+02 0.189E+02 -.699E+02 -.588E+02 -.212E+02 0.458E+01 0.247E+01 0.223E+01 -.146E-02 -.387E-03 0.254E-02
-.477E+02 0.708E+02 -.104E+02 0.488E+02 -.762E+02 0.113E+02 -.113E+01 0.539E+01 -.980E+00 0.146E-02 0.652E-03 -.112E-02
-.445E+02 0.137E+01 0.674E+02 0.447E+02 -.491E+00 -.729E+02 -.130E+00 -.890E+00 0.548E+01 0.249E-03 0.506E-03 0.146E-03
-.790E+02 -.293E+02 -.266E+02 0.831E+02 0.324E+02 0.290E+02 -.408E+01 -.314E+01 -.233E+01 0.237E-03 0.897E-03 -.185E-02
0.775E+02 0.322E+02 -.155E+02 -.812E+02 -.364E+02 0.162E+02 0.360E+01 0.424E+01 -.635E+00 0.100E-03 -.921E-03 -.231E-02
0.441E+02 -.609E+02 -.473E+02 -.455E+02 0.650E+02 0.509E+02 0.142E+01 -.416E+01 -.357E+01 0.334E-03 0.669E-03 -.207E-02
0.456E+02 -.413E+02 0.544E+02 -.462E+02 0.433E+02 -.596E+02 0.507E+00 -.195E+01 0.519E+01 0.121E-02 -.195E-02 -.765E-03
0.725E+02 0.152E+03 0.210E+03 -.747E+02 -.152E+03 -.244E+03 0.213E+01 0.238E+00 0.343E+02 -.301E-01 -.116E-01 0.154E-01
-.141E+03 -.567E+01 -.212E+03 0.135E+03 0.123E+02 0.245E+03 0.531E+01 -.665E+01 -.336E+02 0.140E-01 -.192E-01 0.107E-01
0.289E+02 -.113E+03 -.240E+03 -.111E+02 0.118E+03 0.271E+03 -.179E+02 -.502E+01 -.312E+02 -.246E-02 -.119E-01 0.121E-01
-----------------------------------------------------------------------------------------------
0.640E+01 0.573E+01 0.261E+02 -.213E-13 -.142E-13 0.000E+00 -.638E+01 -.566E+01 -.262E+02 -.134E-01 -.443E-01 0.498E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23326 10.38047 10.26845 0.112235 0.052270 0.045622
6.45251 11.39244 8.72437 -0.004499 -0.083267 0.051555
6.96744 12.62928 8.77860 -0.021498 -0.084008 -0.090153
5.12653 7.92826 10.66112 0.068316 0.045395 -0.111435
8.89057 9.82320 10.49503 -0.046721 -0.010600 -0.043136
3.96771 11.54786 11.09649 0.030582 0.030664 0.010359
6.16039 10.97879 7.75448 -0.027692 0.021288 -0.063791
7.10142 13.24758 7.88972 0.020951 0.069378 -0.095936
7.28400 13.07238 9.72380 0.018664 0.087496 0.102330
5.91686 7.16850 10.77150 0.013504 0.006769 0.004258
4.87396 8.32172 11.65860 -0.015898 0.014085 0.026405
4.23690 7.44972 10.22857 -0.031736 -0.020103 -0.000322
9.10867 8.76003 10.68700 -0.003942 -0.002146 -0.007353
8.90178 9.99861 9.40443 -0.002657 -0.016126 0.035504
9.68448 10.43428 10.94791 0.031362 0.005255 0.036267
3.26449 10.70996 11.22153 -0.054670 -0.041258 0.026967
3.69088 12.35379 11.79090 -0.010368 -0.007211 0.018781
3.87695 11.92791 10.06454 -0.009796 0.033115 -0.008108
5.55418 8.96373 9.76757 -0.059551 -0.103082 0.020265
7.64603 10.18498 11.08874 0.033296 0.001588 0.017404
5.30277 11.14184 11.39761 -0.039882 0.000497 0.024517
-----------------------------------------------------------------------------------
total drift: -0.002006 0.022626 -0.011235
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5203485892 eV
energy without entropy= -116.5320622550 energy(sigma->0) = -116.52425314
d Force = 0.6977440E-04[ 0.186E-04, 0.121E-03] d Energy = 0.7245663E-04-0.268E-05
d Force = 0.7409374E-01[ 0.756E-01, 0.726E-01] d Ewald = 0.7409367E-01 0.626E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 147( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6162104E-03 (-0.2127913E-02)
number of electron 53.9999990 magnetization 0.0000000
augmentation part 2.4824043 magnetization -0.0000000
free energy = -0.116520967579E+03 energy without entropy= -0.116532681219E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 147( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2154630E-04 (-0.3868901E-04)
number of electron 53.9999990 magnetization 0.0000000
augmentation part 2.4825983 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1967
1.1967
free energy = -0.116520989126E+03 energy without entropy= -0.116532704338E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 147( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.6980463E-07 (-0.2075189E-05)
number of electron 53.9999990 magnetization 0.0000000
augmentation part 2.4825983 magnetization 0.0000000
free energy = -0.116520989056E+03 energy without entropy= -0.116532703598E+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 -93.7572 2 -58.4291 3 -58.8460 4 -59.5733 5 -59.5232
6 -59.5136 7 -41.9396 8 -42.0920 9 -42.0483 10 -41.8372
11 -41.8945 12 -41.8691 13 -41.7682 14 -41.8237 15 -41.7688
16 -41.7942 17 -41.7988 18 -41.8144 19 -80.3254 20 -80.2349
21 -80.2247
E-fermi : -6.0249 XC(G=0): -0.2590 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4494 1.00000
2 -24.7894 1.00000
3 -24.7547 1.00000
4 -18.8174 1.00000
5 -17.1088 1.00000
6 -16.7121 1.00000
7 -16.4115 1.00000
8 -14.1734 1.00000
9 -12.9140 1.00000
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11 -11.5662 1.00000
12 -11.4320 1.00000
13 -10.8737 1.00000
14 -10.8053 1.00000
15 -10.6684 1.00000
16 -10.4960 1.00000
17 -10.4155 1.00000
18 -10.2258 1.00000
19 -9.6833 1.00000
20 -8.2871 1.00000
21 -7.7404 1.00000
22 -7.5017 1.00000
23 -6.9352 1.00000
24 -6.8175 1.00000
25 -6.7343 1.00000
26 -6.6140 1.00013
27 -6.1931 0.99987
28 -1.6347 -0.00000
29 -0.5283 0.00000
30 -0.1925 0.00000
31 -0.1347 0.00000
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34 0.1058 0.00000
35 0.2465 0.00000
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37 0.2956 0.00000
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47 0.6467 0.00000
48 0.6663 0.00000
49 0.6987 0.00000
50 0.7134 0.00000
51 0.7444 0.00000
52 0.7906 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 -24.7894 1.00000
3 -24.7547 1.00000
4 -18.8174 1.00000
5 -17.1088 1.00000
6 -16.7121 1.00000
7 -16.4115 1.00000
8 -14.1734 1.00000
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12 -11.4320 1.00000
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14 -10.8053 1.00000
15 -10.6684 1.00000
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19 -9.6833 1.00000
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23 -6.9352 1.00000
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26 -6.6140 1.00013
27 -6.1931 0.99987
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49 0.6987 0.00000
50 0.7134 0.00000
51 0.7444 0.00000
52 0.7906 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.637 27.404 -0.005 0.008 -0.001 -0.010 0.015 -0.001
27.404 38.249 -0.007 0.011 -0.001 -0.013 0.020 -0.002
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.001 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.010 -0.013 8.123 0.004 -0.000 15.163 0.007 -0.000
0.015 0.020 0.004 8.123 0.002 0.007 15.165 0.003
-0.001 -0.002 -0.000 0.002 8.125 -0.000 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.637 27.404 -0.005 0.008 -0.001 -0.010 0.015 -0.001
27.404 38.249 -0.007 0.011 -0.001 -0.013 0.020 -0.002
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.001 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.010 -0.013 8.123 0.004 -0.000 15.163 0.007 -0.000
0.015 0.020 0.004 8.123 0.002 0.007 15.165 0.003
-0.001 -0.002 -0.000 0.002 8.125 -0.000 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.637 -6.005 -0.672 1.196 -0.123 0.288 -0.505 0.055
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-0.672 0.498 5.283 0.599 0.050 -1.659 -0.304 -0.017
1.196 -0.882 0.599 5.347 0.255 -0.303 -1.670 -0.126
-0.123 0.088 0.050 0.255 5.611 -0.017 -0.126 -1.811
0.288 -0.197 -1.659 -0.303 -0.017 0.545 0.133 0.005
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0.055 -0.037 -0.017 -0.126 -1.811 0.005 0.053 0.611
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
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0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
------------------------ 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 1199.78002 2162.63133 1282.10414 14.64625 -219.96753 -230.26588
Hartree 1764.48926 2762.41476 2035.32638 -8.20884 -192.36926 -193.53720
E(xc) -215.78987 -215.56161 -215.65968 0.25008 -0.03099 0.01468
Local -3522.21156 -5494.92100 -3890.03927 -5.44434 413.94299 422.36760
n-local -87.92652 -93.79565 -95.53881 -1.76994 -1.66882 -1.87940
augment 13.56333 15.39981 15.61499 0.42132 0.28078 0.43650
Kinetic 844.43669 859.95960 864.52993 0.06375 -0.22312 2.85785
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7144979 -2.9286116 -2.7181759 -0.0417249 -0.0359619 -0.0058387
in kB -0.3624256 -0.3910129 -0.3629167 -0.0055709 -0.0048014 -0.0007796
external PRESSURE = -0.3721184 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 -.245E+02 0.506E+02 0.107E+02 0.258E+02 -.527E+02 0.306E-01 -.130E+01 0.212E+01 0.116E-02 0.197E-02 0.753E-03
0.168E+02 -.536E+01 0.151E+03 -.176E+02 0.282E+01 -.149E+03 0.783E+00 0.249E+01 -.190E+01 0.101E-02 -.215E-02 0.187E-02
-.674E+02 -.190E+03 0.806E+02 0.676E+02 0.191E+03 -.808E+02 -.185E+00 -.500E+00 0.117E+00 0.954E-03 -.360E-02 0.666E-02
0.882E+02 0.211E+03 -.756E+02 -.902E+02 -.215E+03 0.795E+02 0.203E+01 0.493E+01 -.392E+01 -.197E-02 0.613E-03 0.522E-02
-.235E+03 0.578E+02 0.272E+02 0.241E+03 -.595E+02 -.297E+02 -.599E+01 0.167E+01 0.247E+01 0.131E-02 0.314E-02 -.132E-02
0.222E+03 -.999E+02 -.270E+02 -.228E+03 0.102E+03 0.259E+02 0.613E+01 -.202E+01 0.103E+01 0.445E-02 -.180E-02 -.507E-02
0.165E+02 0.154E+02 0.828E+02 -.181E+02 -.176E+02 -.878E+02 0.150E+01 0.216E+01 0.497E+01 0.465E-03 0.540E-03 0.856E-03
-.147E+02 -.543E+02 0.592E+02 0.154E+02 0.576E+02 -.640E+02 -.697E+00 -.323E+01 0.467E+01 0.299E-03 0.524E-03 0.651E-03
-.299E+02 -.602E+02 -.352E+02 0.316E+02 0.626E+02 0.403E+02 -.167E+01 -.233E+01 -.499E+01 0.236E-03 -.114E-02 0.109E-02
-.334E+02 0.770E+02 -.146E+02 0.375E+02 -.809E+02 0.152E+02 -.400E+01 0.388E+01 -.571E+00 -.211E-03 0.286E-03 0.692E-03
0.319E+02 0.181E+02 -.725E+02 -.332E+02 -.162E+02 0.776E+02 0.130E+01 -.195E+01 -.510E+01 0.258E-03 -.203E-03 -.300E-04
0.653E+02 0.563E+02 0.190E+02 -.699E+02 -.588E+02 -.212E+02 0.458E+01 0.247E+01 0.223E+01 -.207E-03 0.247E-03 0.128E-02
-.477E+02 0.708E+02 -.104E+02 0.488E+02 -.762E+02 0.114E+02 -.112E+01 0.538E+01 -.981E+00 0.645E-03 0.936E-03 -.459E-03
-.446E+02 0.135E+01 0.674E+02 0.447E+02 -.477E+00 -.729E+02 -.136E+00 -.892E+00 0.549E+01 -.302E-03 0.605E-03 0.546E-05
-.790E+02 -.292E+02 -.267E+02 0.831E+02 0.324E+02 0.290E+02 -.408E+01 -.313E+01 -.233E+01 -.638E-03 0.229E-03 -.115E-02
0.775E+02 0.322E+02 -.155E+02 -.811E+02 -.364E+02 0.162E+02 0.359E+01 0.423E+01 -.635E+00 0.783E-03 0.228E-03 -.117E-02
0.441E+02 -.608E+02 -.474E+02 -.455E+02 0.650E+02 0.509E+02 0.143E+01 -.415E+01 -.358E+01 0.690E-03 0.380E-03 -.982E-03
0.457E+02 -.413E+02 0.544E+02 -.462E+02 0.433E+02 -.596E+02 0.511E+00 -.196E+01 0.519E+01 0.140E-02 -.105E-02 -.519E-03
0.724E+02 0.151E+03 0.210E+03 -.745E+02 -.152E+03 -.244E+03 0.210E+01 0.177E+00 0.343E+02 0.872E-03 0.149E-01 0.541E-02
-.141E+03 -.585E+01 -.212E+03 0.135E+03 0.125E+02 0.246E+03 0.530E+01 -.666E+01 -.336E+02 0.358E-02 -.667E-02 0.320E-02
0.289E+02 -.113E+03 -.240E+03 -.110E+02 0.118E+03 0.271E+03 -.179E+02 -.500E+01 -.311E+02 0.104E-01 -.437E-02 0.111E-02
-----------------------------------------------------------------------------------------------
0.646E+01 0.575E+01 0.261E+02 0.142E-13 0.853E-13 0.114E-12 -.649E+01 -.573E+01 -.261E+02 0.251E-01 0.361E-02 0.181E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23380 10.38117 10.26836 0.080908 0.028683 0.044779
6.45227 11.39208 8.72433 0.004390 -0.060867 0.037266
6.96722 12.62924 8.77732 -0.015869 -0.080837 -0.062539
5.12724 7.92845 10.66018 0.046958 0.037959 -0.085113
8.89014 9.82289 10.49526 -0.025474 -0.006863 -0.024928
3.96770 11.54814 11.09736 0.010569 0.021267 0.005208
6.16045 10.97811 7.75443 -0.028774 0.018701 -0.062618
7.10167 13.24745 7.88822 0.018296 0.063457 -0.092474
7.28392 13.07316 9.72307 0.011176 0.076988 0.078643
5.91707 7.16851 10.77139 0.019047 0.002715 0.003542
4.87396 8.32170 11.65807 -0.013209 0.009714 0.016301
4.23751 7.44972 10.22765 -0.029261 -0.020178 0.001222
9.10783 8.75956 10.68750 -0.005841 0.000776 -0.008658
8.90230 9.99843 9.40508 -0.004539 -0.014974 0.024860
9.68455 10.43370 10.94885 0.021844 -0.003413 0.029586
3.26434 10.70959 11.22246 -0.044649 -0.028226 0.023766
3.69071 12.35354 11.79248 -0.008576 -0.009141 0.016885
3.87599 11.92883 10.06552 -0.008769 0.030377 -0.002071
5.55461 8.96336 9.76737 -0.040393 -0.064093 0.012486
7.64594 10.18553 11.08860 0.038720 0.001662 0.023047
5.30258 11.14217 11.39747 -0.026556 -0.003706 0.020809
-----------------------------------------------------------------------------------
total drift: -0.002208 0.025158 -0.011845
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5209890559 eV
energy without entropy= -116.5327035983 energy(sigma->0) = -116.52489390
d Force = 0.6304548E-03[ 0.555E-03, 0.706E-03] d Energy = 0.6404668E-03-0.100E-04
d Force = 0.1318256E+00[ 0.132E+00, 0.132E+00] d Ewald = 0.1318256E+00-0.173E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000640 1 .order -0.000630 -0.000706 -0.000555
(g-gl).g = 0.352E-02 g.g = 0.667E-02 gl.gl = 0.878E-02
g(Force) = 0.667E-02 g(Stress)= 0.000E+00 ortho = 0.229E-03
gamma = 0.40062
trial = 0.10435
opt step = 0.41738 (harmonic = 0.48946) maximal distance =0.00632528
next E = -116.522004 (d E = -0.00166)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 148( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8142520E-03 (-0.1956673E-01)
number of electron 53.9999990 magnetization 0.0000000
augmentation part 2.4824694 magnetization 0.0000000
free energy = -0.116521803378E+03 energy without entropy= -0.116533520161E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 148( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2036956E-03 (-0.3670180E-03)
number of electron 53.9999990 magnetization 0.0000000
augmentation part 2.4830816 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1625
1.1625
free energy = -0.116522007073E+03 energy without entropy= -0.116533727398E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 148( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.2655632E-04 (-0.1903216E-04)
number of electron 53.9999990 magnetization 0.0000000
augmentation part 2.4828142 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5308
0.9972 2.0643
free energy = -0.116521980517E+03 energy without entropy= -0.116533697556E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 148( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5108416E-05 (-0.6413273E-05)
number of electron 53.9999990 magnetization 0.0000000
augmentation part 2.4828142 magnetization 0.0000000
free energy = -0.116521985625E+03 energy without entropy= -0.116533700516E+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 -93.7652 2 -58.4370 3 -58.8570 4 -59.5633 5 -59.5303
6 -59.5173 7 -41.9427 8 -42.0943 9 -42.0318 10 -41.8294
11 -41.8711 12 -41.8526 13 -41.7686 14 -41.8392 15 -41.7586
16 -41.7754 17 -41.7930 18 -41.8082 19 -80.3175 20 -80.2464
21 -80.2315
E-fermi : -6.0245 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 -25.4575 1.00000
2 -24.8010 1.00000
3 -24.7656 1.00000
4 -18.8186 1.00000
5 -17.1086 1.00000
6 -16.6995 1.00000
7 -16.4107 1.00000
8 -14.1770 1.00000
9 -12.9190 1.00000
10 -11.8314 1.00000
11 -11.5742 1.00000
12 -11.4335 1.00000
13 -10.8711 1.00000
14 -10.8076 1.00000
15 -10.6700 1.00000
16 -10.4981 1.00000
17 -10.4102 1.00000
18 -10.2314 1.00000
19 -9.6790 1.00000
20 -8.2934 1.00000
21 -7.7294 1.00000
22 -7.4996 1.00000
23 -6.9374 1.00000
24 -6.8189 1.00000
25 -6.7335 1.00000
26 -6.6135 1.00013
27 -6.1928 0.99987
28 -1.6447 -0.00000
29 -0.5219 0.00000
30 -0.1844 0.00000
31 -0.1294 0.00000
32 0.0536 0.00000
33 0.0981 0.00000
34 0.1067 0.00000
35 0.2431 0.00000
36 0.2857 0.00000
37 0.2947 0.00000
38 0.3534 0.00000
39 0.4470 0.00000
40 0.4587 0.00000
41 0.4684 0.00000
42 0.4782 0.00000
43 0.4981 0.00000
44 0.5173 0.00000
45 0.5429 0.00000
46 0.5879 0.00000
47 0.6496 0.00000
48 0.6667 0.00000
49 0.6833 0.00000
50 0.7158 0.00000
51 0.7367 0.00000
52 0.7876 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4575 1.00000
2 -24.8010 1.00000
3 -24.7656 1.00000
4 -18.8186 1.00000
5 -17.1086 1.00000
6 -16.6995 1.00000
7 -16.4107 1.00000
8 -14.1770 1.00000
9 -12.9190 1.00000
10 -11.8314 1.00000
11 -11.5742 1.00000
12 -11.4335 1.00000
13 -10.8711 1.00000
14 -10.8076 1.00000
15 -10.6700 1.00000
16 -10.4981 1.00000
17 -10.4102 1.00000
18 -10.2314 1.00000
19 -9.6790 1.00000
20 -8.2934 1.00000
21 -7.7294 1.00000
22 -7.4996 1.00000
23 -6.9374 1.00000
24 -6.8189 1.00000
25 -6.7335 1.00000
26 -6.6135 1.00013
27 -6.1928 0.99987
28 -1.6447 -0.00000
29 -0.5219 0.00000
30 -0.1844 0.00000
31 -0.1294 0.00000
32 0.0536 0.00000
33 0.0980 0.00000
34 0.1067 0.00000
35 0.2431 0.00000
36 0.2857 0.00000
37 0.2947 0.00000
38 0.3534 0.00000
39 0.4470 0.00000
40 0.4586 0.00000
41 0.4684 0.00000
42 0.4782 0.00000
43 0.4981 0.00000
44 0.5173 0.00000
45 0.5429 0.00000
46 0.5878 0.00000
47 0.6496 0.00000
48 0.6667 0.00000
49 0.6832 0.00000
50 0.7158 0.00000
51 0.7367 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
19.638 27.406 -0.005 0.008 -0.001 -0.009 0.015 -0.001
27.406 38.251 -0.007 0.011 -0.001 -0.013 0.021 -0.001
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.124 0.002
-0.001 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.009 -0.013 8.123 0.004 -0.000 15.163 0.007 -0.001
0.015 0.021 0.004 8.124 0.002 0.007 15.165 0.003
-0.001 -0.001 -0.000 0.002 8.125 -0.001 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.005 0.008 -0.001 -0.009 0.015 -0.001
27.406 38.251 -0.007 0.011 -0.001 -0.013 0.021 -0.001
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.124 0.002
-0.001 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.009 -0.013 8.123 0.004 -0.000 15.163 0.007 -0.001
0.015 0.021 0.004 8.124 0.002 0.007 15.165 0.003
-0.001 -0.001 -0.000 0.002 8.125 -0.001 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.623 -5.996 -0.647 1.203 -0.092 0.278 -0.508 0.043
-5.996 3.282 0.484 -0.887 0.070 -0.191 0.344 -0.030
-0.647 0.484 5.257 0.579 0.036 -1.648 -0.297 -0.012
1.203 -0.887 0.579 5.353 0.260 -0.296 -1.672 -0.127
-0.092 0.070 0.036 0.260 5.617 -0.012 -0.128 -1.813
0.278 -0.191 -1.648 -0.296 -0.012 0.541 0.130 0.003
-0.508 0.344 -0.297 -1.672 -0.128 0.130 0.544 0.054
0.043 -0.030 -0.012 -0.127 -1.813 0.003 0.054 0.612
total augmentation occupancy for first ion, spin component: 2
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0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
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-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
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-0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
------------------------ 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 1199.16190 2162.24060 1282.71526 13.41395 -220.37503 -230.87804
Hartree 1763.65209 2762.34155 2035.74931 -8.71834 -191.86788 -193.76661
E(xc) -215.77887 -215.54545 -215.64873 0.25088 -0.03072 0.01152
Local -3520.71462 -5494.50258 -3891.12452 -3.84432 413.67870 423.10803
n-local -87.89496 -93.82272 -95.50285 -1.80608 -1.69769 -1.86012
augment 13.56671 15.40338 15.62007 0.42724 0.28274 0.43783
Kinetic 844.38014 859.84132 864.48169 0.13336 -0.17207 2.92611
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6834635 -3.0997734 -2.7656092 -0.1433084 -0.1819440 -0.0212763
in kB -0.3582820 -0.4138656 -0.3692497 -0.0191338 -0.0242922 -0.0028407
external PRESSURE = -0.3804658 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 -.245E+02 0.506E+02 0.103E+02 0.258E+02 -.527E+02 -.121E+00 -.140E+01 0.213E+01 0.102E-01 0.870E-03 0.300E-02
0.169E+02 -.554E+01 0.151E+03 -.176E+02 0.301E+01 -.149E+03 0.801E+00 0.252E+01 -.193E+01 0.565E-02 0.474E-02 -.282E-02
-.673E+02 -.190E+03 0.809E+02 0.675E+02 0.191E+03 -.811E+02 -.174E+00 -.491E+00 0.169E+00 0.480E-02 0.506E-02 -.136E-02
0.883E+02 0.211E+03 -.758E+02 -.904E+02 -.216E+03 0.797E+02 0.200E+01 0.493E+01 -.388E+01 0.568E-02 0.366E-02 -.346E-02
-.235E+03 0.581E+02 0.271E+02 0.241E+03 -.598E+02 -.296E+02 -.597E+01 0.170E+01 0.250E+01 -.498E-02 0.281E-02 0.277E-02
0.222E+03 -.999E+02 -.272E+02 -.229E+03 0.102E+03 0.261E+02 0.612E+01 -.203E+01 0.102E+01 0.161E-02 0.423E-02 0.180E-02
0.165E+02 0.155E+02 0.828E+02 -.180E+02 -.176E+02 -.878E+02 0.150E+01 0.216E+01 0.497E+01 0.896E-03 0.925E-03 -.123E-02
-.147E+02 -.542E+02 0.592E+02 0.154E+02 0.575E+02 -.640E+02 -.704E+00 -.322E+01 0.466E+01 0.546E-03 0.101E-03 0.838E-03
-.298E+02 -.602E+02 -.351E+02 0.315E+02 0.626E+02 0.400E+02 -.165E+01 -.232E+01 -.495E+01 0.641E-03 -.265E-03 -.163E-03
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0.320E+02 0.182E+02 -.724E+02 -.333E+02 -.162E+02 0.775E+02 0.130E+01 -.193E+01 -.508E+01 0.119E-02 0.649E-03 0.569E-04
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-.476E+02 0.708E+02 -.105E+02 0.487E+02 -.762E+02 0.114E+02 -.112E+01 0.538E+01 -.985E+00 0.130E-03 0.106E-02 0.653E-04
-.447E+02 0.132E+01 0.674E+02 0.449E+02 -.433E+00 -.729E+02 -.153E+00 -.898E+00 0.551E+01 -.365E-03 0.604E-03 0.172E-03
-.789E+02 -.291E+02 -.268E+02 0.830E+02 0.322E+02 0.291E+02 -.406E+01 -.311E+01 -.232E+01 -.818E-03 0.401E-03 -.162E-03
0.774E+02 0.322E+02 -.155E+02 -.810E+02 -.364E+02 0.162E+02 0.357E+01 0.421E+01 -.633E+00 -.527E-03 0.104E-03 0.257E-03
0.441E+02 -.607E+02 -.475E+02 -.455E+02 0.648E+02 0.511E+02 0.143E+01 -.414E+01 -.358E+01 0.350E-03 0.145E-02 0.559E-03
0.457E+02 -.414E+02 0.542E+02 -.463E+02 0.434E+02 -.594E+02 0.525E+00 -.196E+01 0.518E+01 0.849E-03 0.991E-03 -.148E-02
0.720E+02 0.151E+03 0.210E+03 -.740E+02 -.151E+03 -.245E+03 0.203E+01 0.182E-01 0.343E+02 0.647E-02 -.539E-02 -.140E-02
-.141E+03 -.636E+01 -.212E+03 0.136E+03 0.131E+02 0.246E+03 0.527E+01 -.671E+01 -.336E+02 0.593E-02 0.494E-02 0.392E-02
0.287E+02 -.113E+03 -.239E+03 -.108E+02 0.118E+03 0.270E+03 -.179E+02 -.493E+01 -.311E+02 0.120E-01 0.567E-02 0.587E-02
-----------------------------------------------------------------------------------------------
0.671E+01 0.587E+01 0.259E+02 -.568E-13 -.568E-13 -.568E-13 -.677E+01 -.588E+01 -.259E+02 0.519E-01 0.341E-01 0.665E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23543 10.38327 10.26810 -0.019843 -0.046712 0.044090
6.45152 11.39100 8.72420 0.028727 -0.000351 -0.011148
6.96653 12.62910 8.77348 0.000171 -0.072272 0.015204
5.12939 7.92902 10.65737 -0.015415 0.013199 -0.007743
8.88886 9.82195 10.49593 0.038801 0.006008 0.031592
3.96768 11.54898 11.09998 -0.049311 -0.005607 -0.008340
6.16062 10.97606 7.75427 -0.030720 0.013453 -0.054570
7.10240 13.24703 7.88374 0.009891 0.045416 -0.081183
7.28367 13.07551 9.72088 -0.011551 0.045921 0.006605
5.91770 7.16853 10.77109 0.035798 -0.008071 0.000401
4.87396 8.32163 11.65648 -0.004560 -0.002687 -0.015799
4.23934 7.44974 10.22490 -0.020213 -0.018958 0.005511
9.10530 8.75815 10.68901 -0.011068 0.010672 -0.013203
8.90387 9.99790 9.40703 -0.009992 -0.010470 -0.009708
9.68477 10.43195 10.95165 -0.007998 -0.029408 0.008239
3.26389 10.70850 11.22523 -0.012996 0.012944 0.013712
3.69019 12.35281 11.79723 -0.002304 -0.014391 0.010109
3.87313 11.93158 10.06843 -0.005281 0.023074 0.014993
5.55592 8.96225 9.76675 0.015455 0.055202 -0.008114
7.64564 10.18717 11.08819 0.054994 -0.000500 0.045427
5.30201 11.14319 11.39705 0.017416 -0.016461 0.013925
-----------------------------------------------------------------------------------
total drift: -0.005041 0.015518 -0.004697
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5219856254 eV
energy without entropy= -116.5337005157 energy(sigma->0) = -116.52589059
d Force = 0.9783836E-03[ 0.291E-03, 0.167E-02] d Energy = 0.9965694E-03-0.182E-04
d Force = 0.3977427E+00[ 0.399E+00, 0.396E+00] d Ewald = 0.3977432E+00-0.468E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 149( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3619693E-04 (-0.8874581E-03)
number of electron 53.9999990 magnetization 0.0000000
augmentation part 2.4828329 magnetization 0.0000000
free energy = -0.116522016714E+03 energy without entropy= -0.116533733986E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 149( 2) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.8892693E-05 (-0.1792644E-04)
number of electron 53.9999990 magnetization 0.0000000
augmentation part 2.4829917 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1231
1.1231
free energy = -0.116522025607E+03 energy without entropy= -0.116533744283E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 149( 3) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.1666599E-05 (-0.7188571E-06)
number of electron 53.9999990 magnetization 0.0000000
augmentation part 2.4829917 magnetization 0.0000000
free energy = -0.116522023940E+03 energy without entropy= -0.116533741542E+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 -93.7666 2 -58.4367 3 -58.8600 4 -59.5614 5 -59.5318
6 -59.5157 7 -41.9436 8 -42.0972 9 -42.0278 10 -41.8278
11 -41.8645 12 -41.8483 13 -41.7701 14 -41.8430 15 -41.7567
16 -41.7709 17 -41.7927 18 -41.8055 19 -80.3167 20 -80.2527
21 -80.2300
E-fermi : -6.0248 XC(G=0): -0.2604 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4595 1.00000
2 -24.8049 1.00000
3 -24.7672 1.00000
4 -18.8189 1.00000
5 -17.1085 1.00000
6 -16.6965 1.00000
7 -16.4103 1.00000
8 -14.1779 1.00000
9 -12.9200 1.00000
10 -11.8323 1.00000
11 -11.5758 1.00000
12 -11.4341 1.00000
13 -10.8702 1.00000
14 -10.8084 1.00000
15 -10.6705 1.00000
16 -10.4990 1.00000
17 -10.4084 1.00000
18 -10.2326 1.00000
19 -9.6780 1.00000
20 -8.2948 1.00000
21 -7.7271 1.00000
22 -7.4994 1.00000
23 -6.9380 1.00000
24 -6.8194 1.00000
25 -6.7339 1.00000
26 -6.6129 1.00013
27 -6.1931 0.99987
28 -1.6470 -0.00000
29 -0.5213 0.00000
30 -0.1841 0.00000
31 -0.1296 0.00000
32 0.0529 0.00000
33 0.0977 0.00000
34 0.1074 0.00000
35 0.2440 0.00000
36 0.2844 0.00000
37 0.2952 0.00000
38 0.3563 0.00000
39 0.4480 0.00000
40 0.4583 0.00000
41 0.4680 0.00000
42 0.4789 0.00000
43 0.4983 0.00000
44 0.5174 0.00000
45 0.5428 0.00000
46 0.5884 0.00000
47 0.6513 0.00000
48 0.6684 0.00000
49 0.6827 0.00000
50 0.7168 0.00000
51 0.7342 0.00000
52 0.7867 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 -24.8049 1.00000
3 -24.7672 1.00000
4 -18.8189 1.00000
5 -17.1085 1.00000
6 -16.6965 1.00000
7 -16.4103 1.00000
8 -14.1779 1.00000
9 -12.9200 1.00000
10 -11.8323 1.00000
11 -11.5758 1.00000
12 -11.4341 1.00000
13 -10.8702 1.00000
14 -10.8084 1.00000
15 -10.6705 1.00000
16 -10.4990 1.00000
17 -10.4084 1.00000
18 -10.2326 1.00000
19 -9.6780 1.00000
20 -8.2948 1.00000
21 -7.7271 1.00000
22 -7.4994 1.00000
23 -6.9380 1.00000
24 -6.8194 1.00000
25 -6.7339 1.00000
26 -6.6129 1.00013
27 -6.1931 0.99987
28 -1.6470 -0.00000
29 -0.5213 0.00000
30 -0.1841 0.00000
31 -0.1296 0.00000
32 0.0529 0.00000
33 0.0977 0.00000
34 0.1074 0.00000
35 0.2440 0.00000
36 0.2844 0.00000
37 0.2952 0.00000
38 0.3563 0.00000
39 0.4480 0.00000
40 0.4583 0.00000
41 0.4680 0.00000
42 0.4789 0.00000
43 0.4983 0.00000
44 0.5174 0.00000
45 0.5428 0.00000
46 0.5884 0.00000
47 0.6513 0.00000
48 0.6684 0.00000
49 0.6827 0.00000
50 0.7168 0.00000
51 0.7342 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
19.638 27.406 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.406 38.251 -0.007 0.011 -0.001 -0.013 0.021 -0.001
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.355 0.001 0.004 8.124 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.009 -0.013 8.123 0.004 -0.000 15.163 0.007 -0.001
0.015 0.021 0.004 8.124 0.002 0.007 15.165 0.003
-0.001 -0.001 -0.000 0.002 8.125 -0.001 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.406 38.251 -0.007 0.011 -0.001 -0.013 0.021 -0.001
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.355 0.001 0.004 8.124 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.009 -0.013 8.123 0.004 -0.000 15.163 0.007 -0.001
0.015 0.021 0.004 8.124 0.002 0.007 15.165 0.003
-0.001 -0.001 -0.000 0.002 8.125 -0.001 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.619 -5.993 -0.642 1.204 -0.082 0.276 -0.509 0.039
-5.993 3.280 0.481 -0.888 0.064 -0.190 0.345 -0.028
-0.642 0.481 5.250 0.574 0.032 -1.646 -0.295 -0.010
1.204 -0.888 0.574 5.354 0.262 -0.294 -1.672 -0.128
-0.082 0.064 0.032 0.262 5.618 -0.011 -0.128 -1.813
0.276 -0.190 -1.646 -0.294 -0.011 0.540 0.129 0.003
-0.509 0.345 -0.295 -1.672 -0.128 0.129 0.544 0.054
0.039 -0.028 -0.010 -0.128 -1.813 0.003 0.054 0.612
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
------------------------ 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 1199.03028 2162.15773 1282.84511 13.15328 -220.46126 -231.00727
Hartree 1763.46411 2762.32624 2035.83226 -8.82576 -191.76000 -193.81275
E(xc) -215.77670 -215.54215 -215.64653 0.25113 -0.03060 0.01092
Local -3520.38372 -5494.40489 -3891.34194 -3.50361 413.62007 423.26131
n-local -87.89771 -93.83109 -95.49784 -1.81473 -1.70445 -1.85915
augment 13.56875 15.40549 15.62241 0.42844 0.28329 0.43826
Kinetic 844.36779 859.81755 864.47119 0.15002 -0.16023 2.94264
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6830616 -3.1269623 -2.7711932 -0.1612222 -0.2131876 -0.0260390
in kB -0.3582284 -0.4174957 -0.3699952 -0.0215255 -0.0284637 -0.0034766
external PRESSURE = -0.3819064 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 -.245E+02 0.506E+02 0.102E+02 0.259E+02 -.527E+02 -.146E+00 -.142E+01 0.214E+01 0.355E-02 0.415E-02 -.704E-04
0.169E+02 -.557E+01 0.151E+03 -.177E+02 0.305E+01 -.149E+03 0.806E+00 0.253E+01 -.193E+01 0.322E-02 0.116E-02 0.178E-02
-.673E+02 -.190E+03 0.810E+02 0.674E+02 0.191E+03 -.812E+02 -.171E+00 -.486E+00 0.174E+00 0.175E-02 -.262E-02 0.487E-02
0.884E+02 0.211E+03 -.759E+02 -.904E+02 -.216E+03 0.797E+02 0.200E+01 0.493E+01 -.388E+01 0.957E-03 0.313E-02 0.301E-02
-.235E+03 0.581E+02 0.271E+02 0.241E+03 -.598E+02 -.295E+02 -.597E+01 0.170E+01 0.251E+01 0.186E-02 0.360E-02 -.155E-02
0.222E+03 -.999E+02 -.272E+02 -.229E+03 0.102E+03 0.262E+02 0.612E+01 -.204E+01 0.102E+01 0.536E-02 0.351E-03 -.434E-02
0.165E+02 0.155E+02 0.828E+02 -.180E+02 -.176E+02 -.878E+02 0.150E+01 0.216E+01 0.497E+01 0.842E-03 0.891E-03 0.667E-03
-.147E+02 -.542E+02 0.592E+02 0.155E+02 0.574E+02 -.640E+02 -.706E+00 -.322E+01 0.466E+01 0.333E-03 -.374E-05 0.908E-03
-.298E+02 -.602E+02 -.350E+02 0.314E+02 0.626E+02 0.400E+02 -.165E+01 -.232E+01 -.494E+01 0.248E-03 -.115E-02 0.406E-03
-.334E+02 0.770E+02 -.147E+02 0.374E+02 -.809E+02 0.153E+02 -.400E+01 0.389E+01 -.589E+00 0.747E-03 0.416E-03 0.463E-03
0.320E+02 0.182E+02 -.724E+02 -.333E+02 -.163E+02 0.774E+02 0.131E+01 -.193E+01 -.508E+01 0.637E-03 0.598E-03 0.313E-03
0.653E+02 0.563E+02 0.190E+02 -.699E+02 -.588E+02 -.212E+02 0.457E+01 0.247E+01 0.222E+01 -.152E-03 0.391E-03 0.570E-03
-.476E+02 0.708E+02 -.105E+02 0.487E+02 -.762E+02 0.114E+02 -.112E+01 0.538E+01 -.986E+00 0.678E-03 0.128E-02 -.423E-03
-.447E+02 0.131E+01 0.674E+02 0.449E+02 -.424E+00 -.729E+02 -.157E+00 -.899E+00 0.551E+01 -.112E-03 0.794E-03 0.158E-03
-.789E+02 -.291E+02 -.268E+02 0.830E+02 0.321E+02 0.291E+02 -.406E+01 -.311E+01 -.232E+01 -.624E-03 0.268E-03 -.979E-03
0.774E+02 0.322E+02 -.155E+02 -.809E+02 -.364E+02 0.162E+02 0.356E+01 0.421E+01 -.632E+00 0.105E-02 0.837E-03 -.932E-03
0.441E+02 -.606E+02 -.475E+02 -.455E+02 0.648E+02 0.511E+02 0.143E+01 -.413E+01 -.358E+01 0.975E-03 0.357E-03 -.940E-03
0.458E+02 -.414E+02 0.542E+02 -.463E+02 0.434E+02 -.594E+02 0.528E+00 -.196E+01 0.517E+01 0.157E-02 -.474E-03 -.335E-03
0.719E+02 0.151E+03 0.210E+03 -.739E+02 -.151E+03 -.245E+03 0.202E+01 -.262E-01 0.343E+02 0.426E-02 0.152E-01 0.224E-02
-.141E+03 -.647E+01 -.212E+03 0.136E+03 0.132E+02 0.246E+03 0.526E+01 -.672E+01 -.336E+02 0.601E-02 -.127E-02 0.169E-02
0.287E+02 -.113E+03 -.239E+03 -.108E+02 0.118E+03 0.270E+03 -.179E+02 -.491E+01 -.311E+02 0.102E-01 -.133E-03 -.476E-03
-----------------------------------------------------------------------------------------------
0.677E+01 0.591E+01 0.259E+02 -.711E-14 0.568E-13 0.568E-13 -.682E+01 -.592E+01 -.259E+02 0.434E-01 0.278E-01 0.703E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23577 10.38371 10.26804 -0.036578 -0.063580 0.046650
6.45136 11.39077 8.72418 0.034496 0.013894 -0.022278
6.96639 12.62907 8.77267 0.003858 -0.068415 0.029497
5.12985 7.92914 10.65678 -0.026698 0.008155 0.006840
8.88859 9.82175 10.49607 0.050844 0.006965 0.044766
3.96767 11.54916 11.10054 -0.062776 -0.010505 -0.007400
6.16065 10.97563 7.75423 -0.031424 0.011942 -0.053269
7.10255 13.24695 7.88279 0.008090 0.041731 -0.079120
7.28362 13.07601 9.72041 -0.016357 0.039690 -0.008417
5.91783 7.16853 10.77102 0.039291 -0.010413 -0.000354
4.87396 8.32162 11.65614 -0.002670 -0.005146 -0.022362
4.23972 7.44975 10.22432 -0.018166 -0.018763 0.006308
9.10477 8.75785 10.68933 -0.012794 0.012285 -0.013556
8.90420 9.99779 9.40744 -0.011469 -0.009958 -0.016569
9.68481 10.43158 10.95224 -0.014094 -0.034957 0.004755
3.26380 10.70827 11.22582 -0.007706 0.020572 0.012690
3.69008 12.35266 11.79823 -0.001675 -0.014784 0.010285
3.87252 11.93216 10.06905 -0.005128 0.022142 0.018064
5.55619 8.96202 9.76662 0.028720 0.073982 -0.014713
7.64558 10.18752 11.08811 0.057907 0.002037 0.045260
5.30189 11.14340 11.39696 0.024328 -0.016874 0.012920
-----------------------------------------------------------------------------------
total drift: -0.003055 0.017829 -0.009919
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5220239400 eV
energy without entropy= -116.5337415416 energy(sigma->0) = -116.52592981
d Force = 0.3927589E-04[ 0.169E-04, 0.616E-04] d Energy = 0.3831460E-04 0.961E-06
d Force = 0.8465319E-01[ 0.847E-01, 0.846E-01] d Ewald = 0.8465319E-01-0.449E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 150( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4395585E-03 (-0.1683451E-02)
number of electron 53.9999991 magnetization -0.0000000
augmentation part 2.4826843 magnetization 0.0000000
free energy = -0.116522465165E+03 energy without entropy= -0.116534182648E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 150( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1925168E-04 (-0.3205142E-04)
number of electron 53.9999991 magnetization -0.0000000
augmentation part 2.4828486 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1112
1.1112
free energy = -0.116522484417E+03 energy without entropy= -0.116534203292E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 150( 3) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5998072E-06 (-0.1142352E-05)
number of electron 53.9999991 magnetization -0.0000000
augmentation part 2.4828486 magnetization 0.0000000
free energy = -0.116522485017E+03 energy without entropy= -0.116534203115E+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 -93.7674 2 -58.4362 3 -58.8609 4 -59.5616 5 -59.5319
6 -59.5171 7 -41.9404 8 -42.0846 9 -42.0217 10 -41.8227
11 -41.8627 12 -41.8456 13 -41.7725 14 -41.8413 15 -41.7615
16 -41.7728 17 -41.7936 18 -41.8061 19 -80.3185 20 -80.2538
21 -80.2302
E-fermi : -6.0261 XC(G=0): -0.2594 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4600 1.00000
2 -24.8071 1.00000
3 -24.7661 1.00000
4 -18.8193 1.00000
5 -17.1093 1.00000
6 -16.6961 1.00000
7 -16.4118 1.00000
8 -14.1723 1.00000
9 -12.9197 1.00000
10 -11.8328 1.00000
11 -11.5758 1.00000
12 -11.4312 1.00000
13 -10.8690 1.00000
14 -10.8077 1.00000
15 -10.6722 1.00000
16 -10.4993 1.00000
17 -10.4081 1.00000
18 -10.2333 1.00000
19 -9.6777 1.00000
20 -8.2920 1.00000
21 -7.7270 1.00000
22 -7.5005 1.00000
23 -6.9395 1.00000
24 -6.8193 1.00000
25 -6.7343 1.00000
26 -6.6140 1.00013
27 -6.1944 0.99987
28 -1.6435 -0.00000
29 -0.5224 0.00000
30 -0.1854 0.00000
31 -0.1312 0.00000
32 0.0529 0.00000
33 0.0964 0.00000
34 0.1072 0.00000
35 0.2456 0.00000
36 0.2849 0.00000
37 0.2958 0.00000
38 0.3572 0.00000
39 0.4500 0.00000
40 0.4591 0.00000
41 0.4681 0.00000
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43 0.4997 0.00000
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45 0.5446 0.00000
46 0.5902 0.00000
47 0.6533 0.00000
48 0.6701 0.00000
49 0.6823 0.00000
50 0.7172 0.00000
51 0.7341 0.00000
52 0.7864 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 -24.8071 1.00000
3 -24.7661 1.00000
4 -18.8193 1.00000
5 -17.1093 1.00000
6 -16.6961 1.00000
7 -16.4118 1.00000
8 -14.1723 1.00000
9 -12.9197 1.00000
10 -11.8328 1.00000
11 -11.5758 1.00000
12 -11.4312 1.00000
13 -10.8690 1.00000
14 -10.8077 1.00000
15 -10.6722 1.00000
16 -10.4993 1.00000
17 -10.4081 1.00000
18 -10.2333 1.00000
19 -9.6777 1.00000
20 -8.2920 1.00000
21 -7.7270 1.00000
22 -7.5005 1.00000
23 -6.9395 1.00000
24 -6.8193 1.00000
25 -6.7343 1.00000
26 -6.6140 1.00013
27 -6.1944 0.99987
28 -1.6435 -0.00000
29 -0.5224 0.00000
30 -0.1854 0.00000
31 -0.1312 0.00000
32 0.0529 0.00000
33 0.0965 0.00000
34 0.1072 0.00000
35 0.2456 0.00000
36 0.2848 0.00000
37 0.2958 0.00000
38 0.3572 0.00000
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41 0.4681 0.00000
42 0.4802 0.00000
43 0.4997 0.00000
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45 0.5446 0.00000
46 0.5902 0.00000
47 0.6533 0.00000
48 0.6702 0.00000
49 0.6823 0.00000
50 0.7172 0.00000
51 0.7341 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
19.638 27.406 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.406 38.251 -0.007 0.011 -0.001 -0.013 0.021 -0.001
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.355 0.001 0.004 8.124 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.009 -0.013 8.123 0.004 -0.000 15.163 0.007 -0.001
0.015 0.021 0.004 8.124 0.002 0.007 15.165 0.003
-0.001 -0.001 -0.000 0.002 8.125 -0.001 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.406 38.251 -0.007 0.011 -0.001 -0.013 0.021 -0.001
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.355 0.001 0.004 8.124 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.009 -0.013 8.123 0.004 -0.000 15.163 0.007 -0.001
0.015 0.021 0.004 8.124 0.002 0.007 15.165 0.003
-0.001 -0.001 -0.000 0.002 8.125 -0.001 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.618 -5.993 -0.644 1.203 -0.086 0.277 -0.508 0.040
-5.993 3.280 0.482 -0.888 0.066 -0.191 0.344 -0.029
-0.644 0.482 5.251 0.578 0.033 -1.646 -0.296 -0.011
1.203 -0.888 0.578 5.353 0.261 -0.296 -1.671 -0.128
-0.086 0.066 0.033 0.261 5.618 -0.011 -0.128 -1.813
0.277 -0.191 -1.646 -0.296 -0.011 0.540 0.130 0.003
-0.508 0.344 -0.296 -1.671 -0.128 0.130 0.544 0.054
0.040 -0.029 -0.011 -0.128 -1.813 0.003 0.054 0.612
total augmentation occupancy for first ion, spin component: 2
0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
------------------------ 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 1198.83076 2161.97306 1282.84508 13.09946 -220.06610 -231.05475
Hartree 1763.29639 2761.96428 2035.99311 -8.96183 -191.56725 -193.77178
E(xc) -215.77048 -215.53506 -215.63959 0.25137 -0.03077 0.01058
Local -3520.01845 -5493.80813 -3891.56782 -3.28612 413.06121 423.24873
n-local -87.88501 -93.81743 -95.48746 -1.81522 -1.69452 -1.85550
augment 13.56871 15.40460 15.62447 0.42826 0.28133 0.43863
Kinetic 844.33725 859.75859 864.44329 0.13941 -0.17618 2.94836
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6966739 -3.1159321 -2.8447715 -0.1446736 -0.1922868 -0.0357259
in kB -0.3600458 -0.4160230 -0.3798190 -0.0193161 -0.0256731 -0.0047699
external PRESSURE = -0.3852959 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 -.245E+02 0.505E+02 0.102E+02 0.259E+02 -.526E+02 -.123E+00 -.141E+01 0.214E+01 -.515E-03 0.170E-02 0.120E-02
0.169E+02 -.546E+01 0.151E+03 -.177E+02 0.293E+01 -.149E+03 0.804E+00 0.252E+01 -.194E+01 -.296E-02 -.387E-02 0.403E-02
-.673E+02 -.190E+03 0.811E+02 0.675E+02 0.191E+03 -.813E+02 -.161E+00 -.455E+00 0.166E+00 0.333E-03 0.258E-02 0.516E-02
0.884E+02 0.211E+03 -.758E+02 -.904E+02 -.216E+03 0.797E+02 0.200E+01 0.492E+01 -.387E+01 -.106E-02 0.587E-03 0.376E-02
-.235E+03 0.582E+02 0.271E+02 0.241E+03 -.599E+02 -.295E+02 -.597E+01 0.170E+01 0.250E+01 -.334E-03 0.185E-02 -.565E-02
0.222E+03 -.998E+02 -.272E+02 -.229E+03 0.102E+03 0.262E+02 0.612E+01 -.204E+01 0.102E+01 0.535E-02 -.157E-02 -.628E-02
0.165E+02 0.155E+02 0.827E+02 -.180E+02 -.176E+02 -.877E+02 0.150E+01 0.216E+01 0.496E+01 0.162E-04 0.275E-03 0.126E-02
-.147E+02 -.541E+02 0.592E+02 0.154E+02 0.573E+02 -.638E+02 -.705E+00 -.321E+01 0.464E+01 -.144E-03 -.190E-04 0.195E-02
-.298E+02 -.602E+02 -.350E+02 0.314E+02 0.626E+02 0.399E+02 -.165E+01 -.232E+01 -.493E+01 -.143E-03 -.886E-03 0.583E-03
-.334E+02 0.770E+02 -.148E+02 0.374E+02 -.809E+02 0.154E+02 -.399E+01 0.388E+01 -.592E+00 -.101E-02 0.961E-03 0.667E-03
0.320E+02 0.182E+02 -.724E+02 -.333E+02 -.163E+02 0.774E+02 0.131E+01 -.193E+01 -.508E+01 0.244E-03 -.128E-03 -.184E-03
0.653E+02 0.563E+02 0.190E+02 -.699E+02 -.588E+02 -.212E+02 0.457E+01 0.247E+01 0.222E+01 0.361E-03 0.782E-03 0.137E-02
-.476E+02 0.709E+02 -.105E+02 0.487E+02 -.762E+02 0.114E+02 -.111E+01 0.538E+01 -.984E+00 0.471E-03 -.159E-03 -.560E-03
-.448E+02 0.132E+01 0.674E+02 0.449E+02 -.430E+00 -.729E+02 -.157E+00 -.898E+00 0.551E+01 -.310E-03 0.307E-03 -.106E-03
-.790E+02 -.291E+02 -.268E+02 0.830E+02 0.321E+02 0.291E+02 -.406E+01 -.311E+01 -.233E+01 0.342E-03 0.980E-03 -.816E-03
0.773E+02 0.322E+02 -.156E+02 -.809E+02 -.364E+02 0.162E+02 0.356E+01 0.421E+01 -.633E+00 0.848E-03 -.138E-03 -.132E-02
0.440E+02 -.606E+02 -.475E+02 -.455E+02 0.647E+02 0.511E+02 0.143E+01 -.413E+01 -.359E+01 0.651E-03 0.395E-03 -.124E-02
0.458E+02 -.414E+02 0.542E+02 -.463E+02 0.434E+02 -.593E+02 0.529E+00 -.197E+01 0.517E+01 0.125E-02 -.109E-02 -.328E-03
0.718E+02 0.151E+03 0.210E+03 -.738E+02 -.151E+03 -.245E+03 0.201E+01 -.294E-01 0.343E+02 -.122E-01 -.854E-02 0.797E-02
-.141E+03 -.664E+01 -.212E+03 0.135E+03 0.134E+02 0.246E+03 0.527E+01 -.675E+01 -.336E+02 -.140E-01 -.772E-02 -.600E-02
0.288E+02 -.113E+03 -.239E+03 -.109E+02 0.118E+03 0.270E+03 -.179E+02 -.493E+01 -.310E+02 -.341E-02 -.186E-02 -.181E-02
-----------------------------------------------------------------------------------------------
0.678E+01 0.595E+01 0.259E+02 0.924E-13 0.568E-13 -.568E-13 -.676E+01 -.592E+01 -.259E+02 -.262E-01 -.156E-01 0.366E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23587 10.38369 10.26838 -0.028809 -0.053329 0.040313
6.45147 11.39062 8.72395 0.021346 -0.015964 -0.030597
6.96624 12.62844 8.77194 0.026336 -0.004939 0.011869
5.13017 7.92936 10.65612 -0.023422 -0.004227 0.011114
8.88871 9.82157 10.49664 0.044579 0.003552 0.032158
3.96712 11.54928 11.10114 -0.050704 -0.011827 -0.003240
6.16042 10.97521 7.75373 -0.026993 0.015293 -0.040253
7.10281 13.24720 7.88095 0.001092 0.014033 -0.043330
7.28341 13.07695 9.71978 -0.022050 0.027352 -0.025710
5.91833 7.16845 10.77094 0.032211 -0.002227 -0.003471
4.87394 8.32156 11.65554 -0.002603 -0.003718 -0.022962
4.24003 7.44959 10.22367 -0.014020 -0.015262 0.005340
9.10401 8.75760 10.68960 -0.010208 0.008759 -0.012104
8.90450 9.99756 9.40780 -0.010412 -0.009530 -0.010939
9.68474 10.43083 10.95300 -0.005486 -0.030423 0.007527
3.26361 10.70817 11.22664 -0.007630 0.020892 0.010738
3.68993 12.35234 11.79953 -0.001303 -0.015436 0.009441
3.87174 11.93306 10.06996 -0.005532 0.019937 0.018810
5.55678 8.96238 9.76634 0.025751 0.064975 -0.014326
7.64601 10.18795 11.08839 0.044694 0.005036 0.046207
5.30195 11.14352 11.39696 0.013159 -0.012948 0.013415
-----------------------------------------------------------------------------------
total drift: -0.001770 0.015333 -0.010582
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5224850165 eV
energy without entropy= -116.5342031154 energy(sigma->0) = -116.52639105
d Force = 0.4595126E-03[ 0.389E-03, 0.530E-03] d Energy = 0.4610766E-03-0.156E-05
d Force = 0.3841807E+00[ 0.384E+00, 0.384E+00] d Ewald = 0.3841806E+00 0.190E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000461 1 .order -0.000460 -0.000530 -0.000389
(g-gl).g = 0.297E-02 g.g = 0.283E-02 gl.gl = 0.667E-02
g(Force) = 0.283E-02 g(Stress)= 0.000E+00 ortho = 0.255E-03
gamma = 0.44462
trial = 0.18021
opt step = 0.67450 (harmonic = 0.67450) maximal distance =0.00487944
next E = -116.523016 (d E = -0.00099)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3809070E-03 (-0.1263255E-01)
number of electron 53.9999995 magnetization -0.0000000
augmentation part 2.4821512 magnetization 0.0000000
free energy = -0.116522865324E+03 energy without entropy= -0.116534584347E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1294773E-03 (-0.2350479E-03)
number of electron 53.9999995 magnetization -0.0000000
augmentation part 2.4825988 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1176
1.1176
free energy = -0.116522994801E+03 energy without entropy= -0.116534716681E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1565064E-04 (-0.9615443E-05)
number of electron 53.9999995 magnetization -0.0000000
augmentation part 2.4824668 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6028
0.9631 2.2425
free energy = -0.116522979150E+03 energy without entropy= -0.116534698000E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1163666E-04 (-0.6383771E-05)
number of electron 53.9999995 magnetization -0.0000000
augmentation part 2.4823624 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3925
2.3166 0.9305 0.9305
free energy = -0.116522990787E+03 energy without entropy= -0.116534706804E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1538483E-06 (-0.9382628E-06)
number of electron 53.9999995 magnetization -0.0000000
augmentation part 2.4823624 magnetization 0.0000000
free energy = -0.116522990941E+03 energy without entropy= -0.116534708344E+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 -93.7688 2 -58.4341 3 -58.8623 4 -59.5676 5 -59.5281
6 -59.5226 7 -41.9281 8 -42.0471 9 -42.0048 10 -41.8152
11 -41.8652 12 -41.8444 13 -41.7730 14 -41.8352 15 -41.7682
16 -41.7797 17 -41.7964 18 -41.8124 19 -80.3252 20 -80.2522
21 -80.2329
E-fermi : -6.0290 XC(G=0): -0.2579 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4617 1.00000
2 -24.8123 1.00000
3 -24.7641 1.00000
4 -18.8172 1.00000
5 -17.1111 1.00000
6 -16.6976 1.00000
7 -16.4148 1.00000
8 -14.1564 1.00000
9 -12.9183 1.00000
10 -11.8359 1.00000
11 -11.5752 1.00000
12 -11.4221 1.00000
13 -10.8678 1.00000
14 -10.8063 1.00000
15 -10.6748 1.00000
16 -10.4997 1.00000
17 -10.4100 1.00000
18 -10.2340 1.00000
19 -9.6748 1.00000
20 -8.2834 1.00000
21 -7.7279 1.00000
22 -7.5030 1.00000
23 -6.9412 1.00000
24 -6.8185 1.00000
25 -6.7347 1.00000
26 -6.6173 1.00013
27 -6.1973 0.99987
28 -1.6319 -0.00000
29 -0.5254 0.00000
30 -0.1885 0.00000
31 -0.1336 0.00000
32 0.0538 0.00000
33 0.0961 0.00000
34 0.1058 0.00000
35 0.2477 0.00000
36 0.2871 0.00000
37 0.2958 0.00000
38 0.3551 0.00000
39 0.4535 0.00000
40 0.4618 0.00000
41 0.4697 0.00000
42 0.4829 0.00000
43 0.5036 0.00000
44 0.5180 0.00000
45 0.5477 0.00000
46 0.5934 0.00000
47 0.6476 0.00000
48 0.6698 0.00000
49 0.6848 0.00000
50 0.7162 0.00000
51 0.7322 0.00000
52 0.7889 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4617 1.00000
2 -24.8123 1.00000
3 -24.7641 1.00000
4 -18.8172 1.00000
5 -17.1111 1.00000
6 -16.6976 1.00000
7 -16.4148 1.00000
8 -14.1564 1.00000
9 -12.9183 1.00000
10 -11.8359 1.00000
11 -11.5752 1.00000
12 -11.4221 1.00000
13 -10.8678 1.00000
14 -10.8063 1.00000
15 -10.6748 1.00000
16 -10.4997 1.00000
17 -10.4100 1.00000
18 -10.2340 1.00000
19 -9.6748 1.00000
20 -8.2834 1.00000
21 -7.7279 1.00000
22 -7.5030 1.00000
23 -6.9412 1.00000
24 -6.8185 1.00000
25 -6.7347 1.00000
26 -6.6173 1.00013
27 -6.1973 0.99987
28 -1.6319 -0.00000
29 -0.5254 0.00000
30 -0.1885 0.00000
31 -0.1336 0.00000
32 0.0538 0.00000
33 0.0961 0.00000
34 0.1058 0.00000
35 0.2477 0.00000
36 0.2871 0.00000
37 0.2958 0.00000
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40 0.4618 0.00000
41 0.4697 0.00000
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47 0.6477 0.00000
48 0.6698 0.00000
49 0.6848 0.00000
50 0.7162 0.00000
51 0.7322 0.00000
52 0.7889 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.406 38.252 -0.007 0.011 -0.001 -0.013 0.021 -0.001
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.355 0.001 0.004 8.124 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.009 -0.013 8.123 0.004 -0.000 15.163 0.007 -0.001
0.015 0.021 0.004 8.124 0.002 0.007 15.165 0.003
-0.001 -0.001 -0.000 0.002 8.125 -0.001 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.406 38.252 -0.007 0.011 -0.001 -0.013 0.021 -0.001
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.355 0.001 0.004 8.124 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.009 -0.013 8.123 0.004 -0.000 15.163 0.007 -0.001
0.015 0.021 0.004 8.124 0.002 0.007 15.165 0.003
-0.001 -0.001 -0.000 0.002 8.125 -0.001 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.622 -5.995 -0.649 1.200 -0.098 0.279 -0.507 0.045
-5.995 3.282 0.484 -0.885 0.073 -0.191 0.343 -0.031
-0.649 0.484 5.257 0.589 0.035 -1.649 -0.300 -0.011
1.200 -0.885 0.589 5.351 0.259 -0.300 -1.671 -0.127
-0.098 0.073 0.035 0.259 5.617 -0.012 -0.127 -1.813
0.279 -0.191 -1.649 -0.300 -0.012 0.541 0.131 0.003
-0.507 0.343 -0.300 -1.671 -0.127 0.131 0.544 0.054
0.045 -0.031 -0.011 -0.127 -1.813 0.003 0.054 0.612
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
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0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000
------------------------ 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 1198.28067 2161.46648 1282.84701 12.95143 -218.98444 -231.18358
Hartree 1762.82851 2760.99235 2036.42180 -9.32795 -191.04967 -193.66471
E(xc) -215.75289 -215.51452 -215.62015 0.25217 -0.03112 0.00948
Local -3519.01863 -5492.18520 -3892.18673 -2.68610 411.55158 423.21675
n-local -87.84660 -93.77438 -95.45187 -1.81500 -1.67131 -1.85019
augment 13.56719 15.40118 15.62861 0.42793 0.27658 0.43899
Kinetic 844.25466 859.60456 864.35831 0.11524 -0.21224 2.95810
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7429428 -3.0653886 -3.0588831 -0.0822891 -0.1206282 -0.0751673
in kB -0.3662234 -0.4092747 -0.4084061 -0.0109868 -0.0161057 -0.0100359
external PRESSURE = -0.3946347 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
-----------------------------------------------------------------------------------------------
-.103E+02 -.247E+02 0.502E+02 0.103E+02 0.260E+02 -.524E+02 -.716E-01 -.136E+01 0.214E+01 -.112E-02 -.443E-02 0.191E-02
0.170E+02 -.520E+01 0.151E+03 -.178E+02 0.259E+01 -.149E+03 0.800E+00 0.251E+01 -.196E+01 -.111E-02 -.155E-02 -.108E-03
-.674E+02 -.190E+03 0.814E+02 0.677E+02 0.191E+03 -.816E+02 -.134E+00 -.372E+00 0.147E+00 -.104E-02 -.137E-02 -.429E-03
0.884E+02 0.211E+03 -.755E+02 -.904E+02 -.216E+03 0.794E+02 0.201E+01 0.491E+01 -.386E+01 0.241E-03 0.168E-02 -.137E-02
-.235E+03 0.583E+02 0.271E+02 0.241E+03 -.600E+02 -.296E+02 -.599E+01 0.171E+01 0.248E+01 -.234E-02 -.145E-02 0.467E-02
0.222E+03 -.996E+02 -.274E+02 -.228E+03 0.102E+03 0.263E+02 0.614E+01 -.203E+01 0.102E+01 -.492E-02 0.125E-04 0.290E-02
0.165E+02 0.155E+02 0.827E+02 -.180E+02 -.176E+02 -.876E+02 0.150E+01 0.215E+01 0.494E+01 -.425E-03 -.476E-03 -.386E-03
-.147E+02 -.539E+02 0.590E+02 0.154E+02 0.571E+02 -.635E+02 -.701E+00 -.318E+01 0.459E+01 -.790E-04 0.320E-03 -.565E-03
-.297E+02 -.603E+02 -.348E+02 0.313E+02 0.626E+02 0.396E+02 -.163E+01 -.233E+01 -.489E+01 0.203E-04 0.186E-03 0.102E-02
-.333E+02 0.770E+02 -.148E+02 0.373E+02 -.808E+02 0.154E+02 -.398E+01 0.387E+01 -.599E+00 0.275E-03 -.104E-03 -.971E-05
0.321E+02 0.182E+02 -.723E+02 -.334E+02 -.163E+02 0.774E+02 0.131E+01 -.192E+01 -.508E+01 -.184E-03 0.459E-03 0.468E-03
0.652E+02 0.563E+02 0.190E+02 -.698E+02 -.588E+02 -.212E+02 0.456E+01 0.247E+01 0.221E+01 -.431E-03 0.854E-04 -.213E-03
-.475E+02 0.709E+02 -.104E+02 0.486E+02 -.763E+02 0.114E+02 -.110E+01 0.539E+01 -.981E+00 -.424E-03 0.520E-03 0.401E-03
-.448E+02 0.133E+01 0.674E+02 0.449E+02 -.448E+00 -.729E+02 -.159E+00 -.894E+00 0.550E+01 -.141E-03 -.519E-03 0.869E-03
-.790E+02 -.290E+02 -.269E+02 0.831E+02 0.321E+02 0.292E+02 -.407E+01 -.311E+01 -.234E+01 -.751E-03 -.634E-03 0.281E-03
0.773E+02 0.322E+02 -.156E+02 -.808E+02 -.364E+02 0.163E+02 0.356E+01 0.422E+01 -.639E+00 -.587E-03 -.233E-03 0.388E-03
0.440E+02 -.605E+02 -.477E+02 -.454E+02 0.646E+02 0.513E+02 0.142E+01 -.413E+01 -.360E+01 -.630E-03 -.335E-04 0.334E-03
0.457E+02 -.415E+02 0.541E+02 -.463E+02 0.435E+02 -.592E+02 0.531E+00 -.198E+01 0.517E+01 -.779E-03 0.714E-05 -.299E-04
0.717E+02 0.151E+03 0.210E+03 -.737E+02 -.151E+03 -.245E+03 0.197E+01 -.551E-01 0.344E+02 0.276E-02 0.240E-02 -.160E-02
-.140E+03 -.713E+01 -.212E+03 0.135E+03 0.140E+02 0.246E+03 0.526E+01 -.685E+01 -.336E+02 0.523E-02 -.178E-02 0.524E-02
0.290E+02 -.113E+03 -.239E+03 -.112E+02 0.118E+03 0.270E+03 -.179E+02 -.499E+01 -.310E+02 -.313E-03 -.292E-02 0.404E-02
-----------------------------------------------------------------------------------------------
0.666E+01 0.598E+01 0.259E+02 0.711E-14 -.114E-12 0.568E-13 -.665E+01 -.596E+01 -.259E+02 -.674E-02 -.983E-02 0.178E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23613 10.38365 10.26930 -0.001689 -0.018977 0.020958
6.45177 11.39019 8.72333 -0.016685 -0.098106 -0.052378
6.96585 12.62671 8.76995 0.088709 0.173907 -0.035275
5.13104 7.92996 10.65430 -0.015256 -0.039564 0.024734
8.88902 9.82107 10.49818 0.031191 -0.002697 -0.005377
3.96561 11.54962 11.10280 -0.011980 -0.015697 0.004637
6.15979 10.97406 7.75234 -0.014607 0.024311 -0.003666
7.10352 13.24791 7.87592 -0.018211 -0.062849 0.056696
7.28285 13.07954 9.71804 -0.038141 -0.007346 -0.074917
5.91971 7.16821 10.77071 0.009501 0.022565 -0.011443
4.87388 8.32139 11.65389 -0.001941 -0.001927 -0.026262
4.24088 7.44916 10.22189 -0.000083 -0.004805 0.005173
9.10193 8.75690 10.69034 -0.002687 -0.004807 -0.007713
8.90532 9.99695 9.40877 -0.007668 -0.008583 0.004136
9.68456 10.42877 10.95507 0.021959 -0.016122 0.016699
3.26311 10.70790 11.22889 -0.007445 0.020938 0.004987
3.68952 12.35147 11.80311 0.000118 -0.017513 0.007293
3.86961 11.93552 10.07243 -0.006082 0.013081 0.022730
5.55838 8.96336 9.76555 0.011676 0.034228 -0.013374
7.64718 10.18915 11.08919 0.002302 0.012611 0.049299
5.30213 11.14383 11.39697 -0.022982 -0.002650 0.013063
-----------------------------------------------------------------------------------
total drift: -0.001826 0.013766 -0.015670
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5229909409 eV
energy without entropy= -116.5347083441 energy(sigma->0) = -116.52689674
d Force = 0.4960666E-03[-0.739E-04, 0.107E-02] d Energy = 0.5059243E-03-0.986E-05
d Force = 0.1054737E+01[ 0.106E+01, 0.105E+01] d Ewald = 0.1054737E+01 0.379E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 152( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3355193E-03 (-0.1935512E-02)
number of electron 53.9999996 magnetization -0.0000000
augmentation part 2.4821831 magnetization 0.0000000
free energy = -0.116523326306E+03 energy without entropy= -0.116535042662E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 152( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2406512E-04 (-0.3905822E-04)
number of electron 53.9999996 magnetization -0.0000000
augmentation part 2.4822014 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0147
1.0147
free energy = -0.116523350371E+03 energy without entropy= -0.116535067472E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 152( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.4080530E-05 (-0.1318182E-05)
number of electron 53.9999996 magnetization -0.0000000
augmentation part 2.4822014 magnetization 0.0000000
free energy = -0.116523346291E+03 energy without entropy= -0.116535062227E+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 -93.7683 2 -58.4329 3 -58.8609 4 -59.5680 5 -59.5282
6 -59.5231 7 -41.9287 8 -42.0468 9 -42.0037 10 -41.8150
11 -41.8668 12 -41.8455 13 -41.7751 14 -41.8323 15 -41.7719
16 -41.7839 17 -41.7987 18 -41.8123 19 -80.3272 20 -80.2518
21 -80.2320
E-fermi : -6.0298 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 -25.4604 1.00000
2 -24.8116 1.00000
3 -24.7619 1.00000
4 -18.8089 1.00000
5 -17.1116 1.00000
6 -16.6992 1.00000
7 -16.4160 1.00000
8 -14.1556 1.00000
9 -12.9173 1.00000
10 -11.8353 1.00000
11 -11.5742 1.00000
12 -11.4195 1.00000
13 -10.8670 1.00000
14 -10.8051 1.00000
15 -10.6755 1.00000
16 -10.4998 1.00000
17 -10.4109 1.00000
18 -10.2336 1.00000
19 -9.6700 1.00000
20 -8.2841 1.00000
21 -7.7300 1.00000
22 -7.5039 1.00000
23 -6.9366 1.00000
24 -6.8192 1.00000
25 -6.7351 1.00000
26 -6.6186 1.00013
27 -6.1981 0.99987
28 -1.6341 -0.00000
29 -0.5269 0.00000
30 -0.1893 0.00000
31 -0.1350 0.00000
32 0.0522 0.00000
33 0.0957 0.00000
34 0.1060 0.00000
35 0.2483 0.00000
36 0.2881 0.00000
37 0.2964 0.00000
38 0.3543 0.00000
39 0.4529 0.00000
40 0.4627 0.00000
41 0.4678 0.00000
42 0.4803 0.00000
43 0.5030 0.00000
44 0.5181 0.00000
45 0.5487 0.00000
46 0.5922 0.00000
47 0.6470 0.00000
48 0.6693 0.00000
49 0.6902 0.00000
50 0.7163 0.00000
51 0.7322 0.00000
52 0.7902 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4604 1.00000
2 -24.8116 1.00000
3 -24.7619 1.00000
4 -18.8089 1.00000
5 -17.1116 1.00000
6 -16.6992 1.00000
7 -16.4160 1.00000
8 -14.1556 1.00000
9 -12.9173 1.00000
10 -11.8353 1.00000
11 -11.5742 1.00000
12 -11.4195 1.00000
13 -10.8670 1.00000
14 -10.8051 1.00000
15 -10.6755 1.00000
16 -10.4998 1.00000
17 -10.4109 1.00000
18 -10.2336 1.00000
19 -9.6700 1.00000
20 -8.2841 1.00000
21 -7.7300 1.00000
22 -7.5039 1.00000
23 -6.9366 1.00000
24 -6.8192 1.00000
25 -6.7351 1.00000
26 -6.6186 1.00013
27 -6.1981 0.99987
28 -1.6341 -0.00000
29 -0.5269 0.00000
30 -0.1893 0.00000
31 -0.1349 0.00000
32 0.0522 0.00000
33 0.0958 0.00000
34 0.1060 0.00000
35 0.2483 0.00000
36 0.2881 0.00000
37 0.2965 0.00000
38 0.3543 0.00000
39 0.4529 0.00000
40 0.4627 0.00000
41 0.4679 0.00000
42 0.4803 0.00000
43 0.5030 0.00000
44 0.5181 0.00000
45 0.5488 0.00000
46 0.5922 0.00000
47 0.6470 0.00000
48 0.6694 0.00000
49 0.6902 0.00000
50 0.7163 0.00000
51 0.7323 0.00000
52 0.7902 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.406 38.252 -0.007 0.011 -0.001 -0.013 0.021 -0.001
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.124 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.009 -0.013 8.123 0.004 -0.000 15.163 0.007 -0.001
0.015 0.021 0.004 8.124 0.002 0.007 15.165 0.003
-0.001 -0.001 -0.000 0.002 8.125 -0.001 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.406 38.252 -0.007 0.011 -0.001 -0.013 0.021 -0.001
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.124 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.009 -0.013 8.123 0.004 -0.000 15.163 0.007 -0.001
0.015 0.021 0.004 8.124 0.002 0.007 15.165 0.003
-0.001 -0.001 -0.000 0.002 8.125 -0.001 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.623 -5.997 -0.655 1.196 -0.103 0.281 -0.505 0.047
-5.997 3.283 0.488 -0.883 0.076 -0.193 0.342 -0.032
-0.655 0.488 5.260 0.594 0.037 -1.650 -0.302 -0.012
1.196 -0.883 0.594 5.350 0.260 -0.302 -1.671 -0.127
-0.103 0.076 0.037 0.260 5.616 -0.012 -0.128 -1.812
0.281 -0.193 -1.650 -0.302 -0.012 0.542 0.132 0.003
-0.505 0.342 -0.302 -1.671 -0.128 0.132 0.544 0.054
0.047 -0.032 -0.012 -0.127 -1.812 0.003 0.054 0.612
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
------------------------ 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 1197.93955 2160.90795 1283.03645 12.82863 -218.49556 -231.11866
Hartree 1762.54107 2760.48630 2036.53825 -9.44317 -190.81291 -193.60174
E(xc) -215.74601 -215.50775 -215.61261 0.25185 -0.03118 0.00929
Local -3518.38923 -5491.13827 -3892.48388 -2.45625 410.85708 423.08581
n-local -87.83234 -93.76168 -95.44797 -1.81315 -1.65959 -1.85051
augment 13.56848 15.40240 15.63083 0.42784 0.27459 0.43915
Kinetic 844.20705 859.55434 864.31783 0.11301 -0.23063 2.96265
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7672872 -3.1125698 -3.0769643 -0.0912367 -0.0982041 -0.0740208
in kB -0.3694737 -0.4155741 -0.4108202 -0.0121814 -0.0131117 -0.0098829
external PRESSURE = -0.3986227 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
-----------------------------------------------------------------------------------------------
-.103E+02 -.248E+02 0.501E+02 0.104E+02 0.261E+02 -.522E+02 -.431E-01 -.133E+01 0.215E+01 -.323E-02 0.497E-04 0.418E-02
0.169E+02 -.529E+01 0.151E+03 -.177E+02 0.271E+01 -.149E+03 0.808E+00 0.254E+01 -.196E+01 -.931E-03 0.670E-02 0.762E-02
-.674E+02 -.190E+03 0.814E+02 0.676E+02 0.191E+03 -.816E+02 -.141E+00 -.383E+00 0.140E+00 -.499E-02 -.535E-02 0.813E-02
0.884E+02 0.211E+03 -.754E+02 -.904E+02 -.216E+03 0.792E+02 0.202E+01 0.491E+01 -.386E+01 -.352E-02 -.124E-02 0.419E-02
-.235E+03 0.584E+02 0.271E+02 0.241E+03 -.601E+02 -.296E+02 -.599E+01 0.170E+01 0.248E+01 -.117E-02 0.422E-03 -.455E-02
0.222E+03 -.995E+02 -.274E+02 -.228E+03 0.102E+03 0.264E+02 0.615E+01 -.203E+01 0.102E+01 0.324E-02 -.272E-02 -.536E-02
0.166E+02 0.155E+02 0.826E+02 -.181E+02 -.176E+02 -.876E+02 0.150E+01 0.215E+01 0.495E+01 -.570E-03 0.178E-03 0.463E-03
-.147E+02 -.539E+02 0.590E+02 0.154E+02 0.570E+02 -.635E+02 -.700E+00 -.317E+01 0.459E+01 -.455E-03 0.482E-03 0.131E-02
-.296E+02 -.603E+02 -.348E+02 0.312E+02 0.626E+02 0.396E+02 -.163E+01 -.233E+01 -.490E+01 -.510E-03 -.100E-02 0.132E-02
-.333E+02 0.769E+02 -.148E+02 0.373E+02 -.808E+02 0.154E+02 -.397E+01 0.387E+01 -.600E+00 -.162E-02 0.483E-03 0.870E-03
0.321E+02 0.183E+02 -.723E+02 -.334E+02 -.163E+02 0.774E+02 0.131E+01 -.192E+01 -.508E+01 -.315E-03 -.571E-03 -.282E-04
0.652E+02 0.563E+02 0.190E+02 -.698E+02 -.588E+02 -.212E+02 0.456E+01 0.247E+01 0.221E+01 0.614E-04 0.563E-03 0.159E-02
-.474E+02 0.710E+02 -.104E+02 0.485E+02 -.764E+02 0.114E+02 -.110E+01 0.540E+01 -.980E+00 0.230E-03 -.868E-03 -.357E-03
-.448E+02 0.134E+01 0.674E+02 0.449E+02 -.453E+00 -.729E+02 -.158E+00 -.893E+00 0.550E+01 -.133E-03 -.138E-03 -.405E-04
-.791E+02 -.290E+02 -.269E+02 0.832E+02 0.321E+02 0.293E+02 -.408E+01 -.312E+01 -.235E+01 0.467E-03 0.924E-03 -.593E-03
0.773E+02 0.323E+02 -.156E+02 -.808E+02 -.365E+02 0.163E+02 0.356E+01 0.422E+01 -.640E+00 0.366E-03 -.897E-03 -.110E-02
0.439E+02 -.605E+02 -.477E+02 -.454E+02 0.646E+02 0.513E+02 0.142E+01 -.412E+01 -.360E+01 0.190E-03 0.371E-03 -.104E-02
0.457E+02 -.416E+02 0.541E+02 -.463E+02 0.436E+02 -.592E+02 0.531E+00 -.198E+01 0.517E+01 0.521E-03 -.122E-02 -.855E-04
0.717E+02 0.151E+03 0.210E+03 -.737E+02 -.151E+03 -.245E+03 0.197E+01 -.447E-01 0.344E+02 -.202E-01 -.209E-01 0.134E-01
-.140E+03 -.730E+01 -.212E+03 0.135E+03 0.142E+02 0.246E+03 0.526E+01 -.688E+01 -.336E+02 -.161E-01 -.121E-01 -.976E-02
0.291E+02 -.113E+03 -.238E+03 -.112E+02 0.118E+03 0.269E+03 -.179E+02 -.501E+01 -.310E+02 -.404E-02 -.508E-02 -.109E-02
-----------------------------------------------------------------------------------------------
0.666E+01 0.601E+01 0.259E+02 0.142E-13 -.568E-13 -.227E-12 -.660E+01 -.595E+01 -.259E+02 -.527E-01 -.420E-01 0.191E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23621 10.38354 10.26972 0.008825 -0.002996 0.012665
6.45178 11.38952 8.72285 0.004583 -0.045708 -0.041196
6.96620 12.62706 8.76910 0.065678 0.126181 -0.045039
5.13125 7.92994 10.65384 -0.006780 -0.039280 0.016787
8.88929 9.82090 10.49866 0.018187 -0.005030 -0.011466
3.96504 11.54965 11.10338 -0.000723 -0.011467 0.010339
6.15951 10.97380 7.75186 -0.013765 0.021006 -0.005046
7.10365 13.24781 7.87454 -0.018795 -0.065335 0.060940
7.28246 13.08037 9.71706 -0.034941 -0.006896 -0.072066
5.92022 7.16826 10.77058 0.005159 0.026627 -0.013735
4.87385 8.32133 11.65320 -0.003152 0.000298 -0.021629
4.24116 7.44899 10.22133 0.001707 -0.003225 0.002829
9.10122 8.75665 10.69054 -0.000296 -0.008372 -0.006198
8.90555 9.99670 9.40911 -0.006779 -0.007481 0.008340
9.68461 10.42800 10.95585 0.030041 -0.011918 0.018797
3.26291 10.70792 11.22966 -0.010995 0.016701 0.003459
3.68939 12.35109 11.80434 -0.000419 -0.017760 0.007008
3.86887 11.93641 10.07338 -0.007063 0.011168 0.021456
5.55897 8.96387 9.76522 0.002726 0.012530 -0.005737
7.64759 10.18962 11.08971 -0.004131 0.011879 0.044364
5.30207 11.14391 11.39704 -0.029067 -0.000923 0.015130
-----------------------------------------------------------------------------------
total drift: 0.001027 0.015657 -0.013301
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5233462909 eV
energy without entropy= -116.5350622274 energy(sigma->0) = -116.52725160
d Force = 0.3574612E-03[ 0.306E-03, 0.409E-03] d Energy = 0.3553500E-03 0.211E-05
d Force = 0.7101939E+00[ 0.710E+00, 0.710E+00] d Ewald = 0.7101939E+00 0.244E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000355 1 .order -0.000357 -0.000409 -0.000306
(g-gl).g = 0.420E-02 g.g = 0.392E-02 gl.gl = 0.283E-02
g(Force) = 0.392E-02 g(Stress)= 0.000E+00 ortho =-0.150E-03
gamma = 1.48495
trial = 0.11068
opt step = 0.43930 (harmonic = 0.43930) maximal distance =0.00487370
next E = -116.523803 (d E = -0.00081)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2095158E-03 (-0.1684751E-01)
number of electron 54.0000000 magnetization -0.0000000
augmentation part 2.4813153 magnetization 0.0000000
free energy = -0.116523559887E+03 energy without entropy= -0.116535269263E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1910248E-03 (-0.3234645E-03)
number of electron 54.0000000 magnetization -0.0000000
augmentation part 2.4813985 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0410
1.0410
free energy = -0.116523750912E+03 energy without entropy= -0.116535463648E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.3012085E-04 (-0.1212869E-04)
number of electron 54.0000000 magnetization -0.0000000
augmentation part 2.4813914 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5627
1.0245 2.1009
free energy = -0.116523720791E+03 energy without entropy= -0.116535431739E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7992379E-05 (-0.8589953E-05)
number of electron 54.0000000 magnetization -0.0000000
augmentation part 2.4813914 magnetization 0.0000000
free energy = -0.116523728784E+03 energy without entropy= -0.116535437312E+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 -93.7668 2 -58.4351 3 -58.8625 4 -59.5759 5 -59.5230
6 -59.5259 7 -41.9255 8 -42.0398 9 -42.0071 10 -41.8158
11 -41.8780 12 -41.8515 13 -41.7764 14 -41.8279 15 -41.7798
16 -41.7936 17 -41.7996 18 -41.8175 19 -80.3292 20 -80.2455
21 -80.2345
E-fermi : -6.0310 XC(G=0): -0.2611 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4564 1.00000
2 -24.8075 1.00000
3 -24.7567 1.00000
4 -18.7873 1.00000
5 -17.1128 1.00000
6 -16.7050 1.00000
7 -16.4187 1.00000
8 -14.1537 1.00000
9 -12.9147 1.00000
10 -11.8339 1.00000
11 -11.5710 1.00000
12 -11.4123 1.00000
13 -10.8658 1.00000
14 -10.8020 1.00000
15 -10.6759 1.00000
16 -10.4994 1.00000
17 -10.4146 1.00000
18 -10.2316 1.00000
19 -9.6574 1.00000
20 -8.2862 1.00000
21 -7.7363 1.00000
22 -7.5060 1.00000
23 -6.9239 1.00000
24 -6.8207 1.00000
25 -6.7350 1.00000
26 -6.6225 1.00012
27 -6.1993 0.99988
28 -1.6412 -0.00000
29 -0.5304 0.00000
30 -0.1919 0.00000
31 -0.1391 0.00000
32 0.0481 0.00000
33 0.0948 0.00000
34 0.1032 0.00000
35 0.2461 0.00000
36 0.2858 0.00000
37 0.2931 0.00000
38 0.3505 0.00000
39 0.4501 0.00000
40 0.4600 0.00000
41 0.4619 0.00000
42 0.4769 0.00000
43 0.4991 0.00000
44 0.5153 0.00000
45 0.5471 0.00000
46 0.5877 0.00000
47 0.6399 0.00000
48 0.6624 0.00000
49 0.6932 0.00000
50 0.7140 0.00000
51 0.7316 0.00000
52 0.7905 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4564 1.00000
2 -24.8075 1.00000
3 -24.7567 1.00000
4 -18.7873 1.00000
5 -17.1128 1.00000
6 -16.7050 1.00000
7 -16.4187 1.00000
8 -14.1537 1.00000
9 -12.9147 1.00000
10 -11.8339 1.00000
11 -11.5710 1.00000
12 -11.4123 1.00000
13 -10.8658 1.00000
14 -10.8020 1.00000
15 -10.6759 1.00000
16 -10.4994 1.00000
17 -10.4146 1.00000
18 -10.2316 1.00000
19 -9.6574 1.00000
20 -8.2862 1.00000
21 -7.7363 1.00000
22 -7.5060 1.00000
23 -6.9239 1.00000
24 -6.8207 1.00000
25 -6.7350 1.00000
26 -6.6225 1.00012
27 -6.1993 0.99988
28 -1.6412 -0.00000
29 -0.5304 0.00000
30 -0.1919 0.00000
31 -0.1391 0.00000
32 0.0481 0.00000
33 0.0948 0.00000
34 0.1032 0.00000
35 0.2461 0.00000
36 0.2858 0.00000
37 0.2931 0.00000
38 0.3505 0.00000
39 0.4501 0.00000
40 0.4601 0.00000
41 0.4619 0.00000
42 0.4770 0.00000
43 0.4991 0.00000
44 0.5153 0.00000
45 0.5471 0.00000
46 0.5877 0.00000
47 0.6399 0.00000
48 0.6624 0.00000
49 0.6932 0.00000
50 0.7140 0.00000
51 0.7317 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
19.638 27.406 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.406 38.251 -0.007 0.011 -0.001 -0.013 0.021 -0.001
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.009 -0.013 8.123 0.004 -0.000 15.163 0.007 -0.000
0.015 0.021 0.004 8.123 0.002 0.007 15.165 0.003
-0.001 -0.001 -0.000 0.002 8.125 -0.000 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.406 38.251 -0.007 0.011 -0.001 -0.013 0.021 -0.001
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.009 -0.013 8.123 0.004 -0.000 15.163 0.007 -0.000
0.015 0.021 0.004 8.123 0.002 0.007 15.165 0.003
-0.001 -0.001 -0.000 0.002 8.125 -0.000 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.627 -5.999 -0.667 1.187 -0.118 0.286 -0.502 0.053
-5.999 3.284 0.494 -0.877 0.085 -0.195 0.340 -0.036
-0.667 0.494 5.269 0.609 0.042 -1.653 -0.308 -0.014
1.187 -0.877 0.609 5.348 0.260 -0.307 -1.670 -0.127
-0.118 0.085 0.042 0.260 5.614 -0.014 -0.127 -1.812
0.286 -0.195 -1.653 -0.307 -0.014 0.543 0.134 0.004
-0.502 0.340 -0.308 -1.670 -0.127 0.134 0.544 0.054
0.053 -0.036 -0.014 -0.127 -1.812 0.004 0.054 0.611
total augmentation occupancy for first ion, spin component: 2
0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
------------------------ 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 1196.92448 2159.25026 1283.59943 12.46465 -217.04349 -230.92495
Hartree 1761.68803 2759.03639 2036.86418 -9.76939 -190.14760 -193.43435
E(xc) -215.72538 -215.48708 -215.58978 0.25101 -0.03135 0.00851
Local -3516.53570 -5488.10314 -3893.34881 -1.78889 408.84274 422.71599
n-local -87.79487 -93.72417 -95.44538 -1.80746 -1.62661 -1.84672
augment 13.56782 15.40187 15.63330 0.42779 0.26894 0.43905
Kinetic 844.07231 859.41543 864.19863 0.10707 -0.28257 2.96690
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8591498 -3.2662939 -3.1442882 -0.1152126 -0.0199539 -0.0755717
in kB -0.3817387 -0.4360985 -0.4198089 -0.0153826 -0.0026641 -0.0100899
external PRESSURE = -0.4125487 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 -.251E+02 0.497E+02 0.106E+02 0.264E+02 -.518E+02 0.259E-01 -.123E+01 0.216E+01 -.341E-02 -.111E-01 0.276E-02
0.167E+02 -.554E+01 0.151E+03 -.174E+02 0.306E+01 -.149E+03 0.837E+00 0.261E+01 -.196E+01 -.447E-02 -.995E-02 -.259E-02
-.672E+02 -.190E+03 0.815E+02 0.674E+02 0.190E+03 -.817E+02 -.168E+00 -.425E+00 0.133E+00 0.266E-02 0.786E-02 -.192E-02
0.883E+02 0.211E+03 -.749E+02 -.903E+02 -.216E+03 0.788E+02 0.203E+01 0.491E+01 -.385E+01 -.594E-03 0.101E-03 -.105E-02
-.235E+03 0.584E+02 0.271E+02 0.241E+03 -.601E+02 -.296E+02 -.601E+01 0.170E+01 0.246E+01 -.282E-02 -.291E-02 0.657E-02
0.222E+03 -.993E+02 -.274E+02 -.228E+03 0.101E+03 0.264E+02 0.617E+01 -.202E+01 0.103E+01 -.864E-02 -.133E-02 0.359E-02
0.166E+02 0.154E+02 0.826E+02 -.181E+02 -.176E+02 -.876E+02 0.150E+01 0.214E+01 0.495E+01 -.117E-02 -.193E-02 -.169E-02
-.147E+02 -.538E+02 0.590E+02 0.153E+02 0.568E+02 -.636E+02 -.696E+00 -.316E+01 0.459E+01 0.305E-03 0.172E-02 -.118E-02
-.295E+02 -.603E+02 -.348E+02 0.311E+02 0.627E+02 0.396E+02 -.162E+01 -.235E+01 -.490E+01 0.781E-03 0.157E-02 0.189E-02
-.333E+02 0.769E+02 -.148E+02 0.373E+02 -.807E+02 0.154E+02 -.397E+01 0.386E+01 -.605E+00 -.366E-03 -.249E-03 0.139E-03
0.321E+02 0.183E+02 -.723E+02 -.335E+02 -.163E+02 0.774E+02 0.132E+01 -.193E+01 -.508E+01 -.409E-03 -.173E-03 0.457E-03
0.652E+02 0.563E+02 0.190E+02 -.697E+02 -.588E+02 -.213E+02 0.455E+01 0.248E+01 0.221E+01 -.452E-03 -.117E-03 0.242E-03
-.473E+02 0.711E+02 -.104E+02 0.484E+02 -.765E+02 0.114E+02 -.108E+01 0.541E+01 -.977E+00 -.424E-03 0.672E-05 0.691E-03
-.448E+02 0.136E+01 0.673E+02 0.449E+02 -.467E+00 -.728E+02 -.156E+00 -.890E+00 0.549E+01 -.130E-06 -.106E-02 0.962E-03
-.791E+02 -.289E+02 -.270E+02 0.833E+02 0.321E+02 0.294E+02 -.409E+01 -.312E+01 -.236E+01 -.667E-03 -.660E-03 0.570E-03
0.772E+02 0.323E+02 -.157E+02 -.808E+02 -.365E+02 0.163E+02 0.356E+01 0.423E+01 -.647E+00 -.886E-03 -.459E-03 0.419E-03
0.439E+02 -.604E+02 -.478E+02 -.453E+02 0.645E+02 0.514E+02 0.141E+01 -.412E+01 -.361E+01 -.114E-02 -.325E-03 0.888E-04
0.457E+02 -.417E+02 0.540E+02 -.462E+02 0.437E+02 -.591E+02 0.533E+00 -.200E+01 0.516E+01 -.152E-02 -.496E-03 0.430E-03
0.716E+02 0.151E+03 0.210E+03 -.736E+02 -.151E+03 -.245E+03 0.194E+01 -.423E-01 0.344E+02 0.168E-02 0.197E-02 -.296E-02
-.140E+03 -.784E+01 -.212E+03 0.135E+03 0.148E+02 0.246E+03 0.521E+01 -.698E+01 -.336E+02 0.554E-02 -.758E-02 0.966E-02
0.292E+02 -.113E+03 -.238E+03 -.114E+02 0.119E+03 0.269E+03 -.178E+02 -.507E+01 -.309E+02 -.579E-02 -.668E-02 0.708E-02
-----------------------------------------------------------------------------------------------
0.654E+01 0.602E+01 0.259E+02 -.426E-13 0.284E-13 -.114E-12 -.652E+01 -.598E+01 -.259E+02 -.218E-01 -.318E-01 0.241E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23645 10.38320 10.27097 0.045329 0.051001 -0.007137
6.45181 11.38755 8.72141 0.071376 0.120581 -0.001828
6.96722 12.62811 8.76657 -0.009854 -0.027359 -0.066849
5.13187 7.92990 10.65244 0.016950 -0.038099 -0.002084
8.89010 9.82036 10.50009 -0.017849 -0.009753 -0.039278
3.96336 11.54974 11.10510 0.043034 0.000302 0.019105
6.15865 10.97305 7.75044 -0.010199 0.013192 -0.006406
7.10406 13.24751 7.87047 -0.020547 -0.073276 0.075973
7.28130 13.08281 9.71415 -0.025938 -0.006762 -0.065377
5.92173 7.16838 10.77017 -0.009997 0.041383 -0.019357
4.87376 8.32113 11.65115 -0.005641 0.005781 -0.009587
4.24200 7.44848 10.21965 0.010004 0.003348 -0.001454
9.09913 8.75588 10.69115 0.008458 -0.021892 -0.001849
8.90625 9.99596 9.41014 -0.003225 -0.003269 0.020122
9.68477 10.42571 10.95817 0.058353 0.003394 0.025777
3.26230 10.70798 11.23197 -0.019289 0.004458 -0.001758
3.68899 12.34996 11.80798 -0.000355 -0.017565 0.006023
3.86666 11.93904 10.07619 -0.007378 0.004564 0.020084
5.56073 8.96539 9.76423 -0.034598 -0.065074 0.014999
7.64878 10.19100 11.09127 -0.035760 0.011688 0.029036
5.30189 11.14418 11.39726 -0.052876 0.003358 0.011845
-----------------------------------------------------------------------------------
total drift: -0.009222 0.005547 -0.014854
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5237287835 eV
energy without entropy= -116.5354373117 energy(sigma->0) = -116.52763163
d Force = 0.3566121E-03[-0.195E-03, 0.908E-03] d Energy = 0.3824926E-03-0.259E-04
d Force = 0.2109792E+01[ 0.211E+01, 0.211E+01] d Ewald = 0.2109792E+01 0.628E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 154( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4638327E-03 (-0.3696135E-02)
number of electron 54.0000001 magnetization -0.0000000
augmentation part 2.4812600 magnetization -0.0000000
free energy = -0.116524184624E+03 energy without entropy= -0.116535897443E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 154( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3659614E-04 (-0.6700849E-04)
number of electron 54.0000001 magnetization -0.0000000
augmentation part 2.4812809 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1043
1.1043
free energy = -0.116524221220E+03 energy without entropy= -0.116535935612E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 154( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.7685794E-06 (-0.3141242E-05)
number of electron 54.0000001 magnetization -0.0000000
augmentation part 2.4812809 magnetization -0.0000000
free energy = -0.116524220451E+03 energy without entropy= -0.116535934162E+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 -93.7685 2 -58.4327 3 -58.8559 4 -59.5738 5 -59.5251
6 -59.5257 7 -41.9211 8 -42.0494 9 -42.0031 10 -41.8209
11 -41.8779 12 -41.8531 13 -41.7781 14 -41.8304 15 -41.7781
16 -41.7945 17 -41.8016 18 -41.8154 19 -80.3306 20 -80.2501
21 -80.2319
E-fermi : -6.0322 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 -25.4550 1.00000
2 -24.8066 1.00000
3 -24.7561 1.00000
4 -18.7840 1.00000
5 -17.1132 1.00000
6 -16.7056 1.00000
7 -16.4194 1.00000
8 -14.1517 1.00000
9 -12.9139 1.00000
10 -11.8329 1.00000
11 -11.5712 1.00000
12 -11.4110 1.00000
13 -10.8664 1.00000
14 -10.8027 1.00000
15 -10.6755 1.00000
16 -10.5000 1.00000
17 -10.4158 1.00000
18 -10.2316 1.00000
19 -9.6534 1.00000
20 -8.2858 1.00000
21 -7.7360 1.00000
22 -7.5073 1.00000
23 -6.9213 1.00000
24 -6.8206 1.00000
25 -6.7363 1.00000
26 -6.6218 1.00012
27 -6.2004 0.99987
28 -1.6380 -0.00000
29 -0.5312 0.00000
30 -0.1918 0.00000
31 -0.1403 0.00000
32 0.0482 0.00000
33 0.0948 0.00000
34 0.1027 0.00000
35 0.2445 0.00000
36 0.2865 0.00000
37 0.2935 0.00000
38 0.3494 0.00000
39 0.4504 0.00000
40 0.4607 0.00000
41 0.4622 0.00000
42 0.4767 0.00000
43 0.4992 0.00000
44 0.5159 0.00000
45 0.5470 0.00000
46 0.5876 0.00000
47 0.6390 0.00000
48 0.6623 0.00000
49 0.6944 0.00000
50 0.7146 0.00000
51 0.7320 0.00000
52 0.7916 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4550 1.00000
2 -24.8066 1.00000
3 -24.7561 1.00000
4 -18.7840 1.00000
5 -17.1132 1.00000
6 -16.7056 1.00000
7 -16.4194 1.00000
8 -14.1517 1.00000
9 -12.9139 1.00000
10 -11.8329 1.00000
11 -11.5712 1.00000
12 -11.4110 1.00000
13 -10.8664 1.00000
14 -10.8027 1.00000
15 -10.6755 1.00000
16 -10.5000 1.00000
17 -10.4158 1.00000
18 -10.2316 1.00000
19 -9.6534 1.00000
20 -8.2858 1.00000
21 -7.7360 1.00000
22 -7.5073 1.00000
23 -6.9213 1.00000
24 -6.8206 1.00000
25 -6.7363 1.00000
26 -6.6218 1.00012
27 -6.2004 0.99987
28 -1.6380 -0.00000
29 -0.5312 0.00000
30 -0.1918 0.00000
31 -0.1403 0.00000
32 0.0482 0.00000
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35 0.2446 0.00000
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37 0.2935 0.00000
38 0.3494 0.00000
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43 0.4992 0.00000
44 0.5160 0.00000
45 0.5470 0.00000
46 0.5877 0.00000
47 0.6390 0.00000
48 0.6624 0.00000
49 0.6944 0.00000
50 0.7147 0.00000
51 0.7320 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
19.638 27.406 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.406 38.251 -0.007 0.011 -0.001 -0.013 0.021 -0.001
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.009 -0.013 8.123 0.004 -0.000 15.163 0.007 -0.000
0.015 0.021 0.004 8.123 0.002 0.007 15.165 0.003
-0.001 -0.001 -0.000 0.002 8.125 -0.000 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.406 38.251 -0.007 0.011 -0.001 -0.013 0.021 -0.001
-0.005 -0.007 4.354 0.002 -0.000 8.123 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.009 -0.013 8.123 0.004 -0.000 15.163 0.007 -0.000
0.015 0.021 0.004 8.123 0.002 0.007 15.165 0.003
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total augmentation occupancy for first ion, spin component: 1
11.618 -5.994 -0.670 1.188 -0.115 0.287 -0.502 0.052
-5.994 3.281 0.495 -0.877 0.083 -0.196 0.340 -0.035
-0.670 0.495 5.262 0.609 0.041 -1.651 -0.308 -0.014
1.188 -0.877 0.609 5.344 0.263 -0.307 -1.669 -0.128
-0.115 0.083 0.041 0.263 5.614 -0.014 -0.128 -1.811
0.287 -0.196 -1.651 -0.307 -0.014 0.542 0.134 0.004
-0.502 0.340 -0.308 -1.669 -0.128 0.134 0.543 0.054
0.052 -0.035 -0.014 -0.128 -1.811 0.004 0.054 0.611
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
------------------------ 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 1196.37082 2158.62977 1283.81799 12.19697 -216.77101 -230.89802
Hartree 1761.13653 2758.45816 2037.04081 -9.92401 -189.91629 -193.44135
E(xc) -215.72253 -215.48326 -215.58626 0.25088 -0.03105 0.00820
Local -3515.42528 -5486.88683 -3893.73393 -1.38521 408.32906 422.69336
n-local -87.79911 -93.74595 -95.46132 -1.81017 -1.62221 -1.84140
augment 13.56930 15.40282 15.63446 0.42823 0.26790 0.43918
Kinetic 844.05380 859.40987 864.18932 0.12038 -0.29526 2.97533
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8723286 -3.2712801 -3.1547878 -0.1229245 -0.0388625 -0.0647040
in kB -0.3834983 -0.4367642 -0.4212108 -0.0164122 -0.0051887 -0.0086389
external PRESSURE = -0.4138244 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 -.252E+02 0.496E+02 0.106E+02 0.264E+02 -.518E+02 0.131E-01 -.122E+01 0.215E+01 -.303E-02 -.565E-03 0.512E-02
0.166E+02 -.542E+01 0.150E+03 -.174E+02 0.292E+01 -.148E+03 0.828E+00 0.260E+01 -.197E+01 -.202E-02 0.398E-02 0.104E-01
-.672E+02 -.189E+03 0.815E+02 0.674E+02 0.190E+03 -.817E+02 -.171E+00 -.429E+00 0.142E+00 -.738E-03 0.306E-02 0.146E-01
0.883E+02 0.211E+03 -.748E+02 -.903E+02 -.216E+03 0.787E+02 0.202E+01 0.492E+01 -.385E+01 -.439E-02 -.577E-03 0.569E-02
-.235E+03 0.584E+02 0.271E+02 0.241E+03 -.602E+02 -.296E+02 -.601E+01 0.170E+01 0.248E+01 0.264E-02 0.117E-02 -.353E-02
0.222E+03 -.993E+02 -.274E+02 -.228E+03 0.101E+03 0.264E+02 0.616E+01 -.201E+01 0.103E+01 0.467E-02 -.312E-02 -.709E-02
0.167E+02 0.155E+02 0.826E+02 -.182E+02 -.176E+02 -.875E+02 0.151E+01 0.214E+01 0.494E+01 -.713E-03 -.318E-03 0.144E-04
-.147E+02 -.538E+02 0.591E+02 0.153E+02 0.569E+02 -.637E+02 -.697E+00 -.317E+01 0.461E+01 -.400E-04 0.145E-02 0.197E-02
-.294E+02 -.603E+02 -.348E+02 0.310E+02 0.627E+02 0.396E+02 -.161E+01 -.235E+01 -.490E+01 -.431E-03 -.138E-02 0.105E-02
-.333E+02 0.769E+02 -.148E+02 0.373E+02 -.807E+02 0.154E+02 -.398E+01 0.386E+01 -.607E+00 -.102E-02 -.240E-03 0.126E-02
0.322E+02 0.183E+02 -.723E+02 -.335E+02 -.163E+02 0.773E+02 0.132E+01 -.193E+01 -.508E+01 -.223E-03 -.653E-03 0.382E-03
0.651E+02 0.563E+02 0.191E+02 -.697E+02 -.588E+02 -.213E+02 0.456E+01 0.248E+01 0.221E+01 -.407E-03 0.305E-03 0.175E-02
-.473E+02 0.711E+02 -.104E+02 0.483E+02 -.765E+02 0.114E+02 -.108E+01 0.541E+01 -.977E+00 0.663E-03 -.187E-03 -.494E-03
-.448E+02 0.136E+01 0.673E+02 0.449E+02 -.464E+00 -.728E+02 -.157E+00 -.891E+00 0.550E+01 0.473E-03 -.108E-03 0.263E-03
-.791E+02 -.289E+02 -.270E+02 0.832E+02 0.320E+02 0.294E+02 -.409E+01 -.311E+01 -.236E+01 -.274E-03 0.438E-03 -.141E-02
0.772E+02 0.323E+02 -.157E+02 -.808E+02 -.366E+02 0.163E+02 0.356E+01 0.423E+01 -.647E+00 0.493E-03 -.117E-02 -.132E-02
0.439E+02 -.604E+02 -.479E+02 -.453E+02 0.645E+02 0.515E+02 0.141E+01 -.412E+01 -.362E+01 0.387E-03 0.100E-02 -.109E-02
0.457E+02 -.417E+02 0.539E+02 -.462E+02 0.437E+02 -.591E+02 0.536E+00 -.200E+01 0.516E+01 0.923E-03 -.123E-02 -.553E-03
0.716E+02 0.151E+03 0.210E+03 -.735E+02 -.151E+03 -.245E+03 0.195E+01 -.521E-01 0.344E+02 -.110E-01 -.846E-02 0.154E-01
-.140E+03 -.806E+01 -.212E+03 0.135E+03 0.151E+02 0.246E+03 0.517E+01 -.700E+01 -.336E+02 -.556E-02 -.174E-01 -.170E-01
0.291E+02 -.113E+03 -.238E+03 -.113E+02 0.118E+03 0.269E+03 -.178E+02 -.505E+01 -.309E+02 0.123E-01 -.683E-02 -.246E-02
-----------------------------------------------------------------------------------------------
0.658E+01 0.605E+01 0.258E+02 -.995E-13 0.426E-13 -.171E-12 -.658E+01 -.600E+01 -.259E+02 -.730E-02 -.309E-01 0.229E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23694 10.38347 10.27148 0.031481 0.054759 -0.023459
6.45243 11.38767 8.72074 0.061009 0.104291 -0.006093
6.96760 12.62836 8.76485 -0.017287 -0.043546 -0.041973
5.13230 7.92956 10.65179 0.012061 -0.023074 -0.004389
8.89031 9.82004 10.50041 -0.021208 -0.006562 -0.014714
3.96296 11.54978 11.10604 0.035076 0.003901 0.021848
6.15818 10.97282 7.74974 -0.003953 0.014704 0.005959
7.10407 13.24675 7.86926 -0.017180 -0.055493 0.048421
7.28055 13.08387 9.71227 -0.020496 -0.005271 -0.061298
5.92234 7.16879 10.76982 -0.005069 0.032771 -0.018904
4.87367 8.32109 11.65014 -0.006220 0.004181 -0.005496
4.24246 7.44828 10.21888 0.010773 0.001178 -0.003622
9.09825 8.75535 10.69141 0.008031 -0.022561 -0.001175
8.90653 9.99560 9.41078 -0.004224 0.000421 0.012651
9.68534 10.42470 10.95945 0.052634 -0.001964 0.019066
3.26186 10.70804 11.23300 -0.019474 0.003605 -0.004378
3.68880 12.34930 11.80970 -0.001570 -0.015614 0.007580
3.86560 11.94028 10.07764 -0.007808 0.001784 0.019653
5.56124 8.96553 9.76391 -0.025385 -0.055158 0.016966
7.64903 10.19173 11.09223 -0.022716 0.010371 0.024798
5.30135 11.14433 11.39746 -0.038475 -0.002724 0.008558
-----------------------------------------------------------------------------------
total drift: -0.002344 0.014793 -0.014095
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5242204514 eV
energy without entropy= -116.5359341618 energy(sigma->0) = -116.52812502
d Force = 0.4792450E-03[ 0.434E-03, 0.524E-03] d Energy = 0.4916679E-03-0.124E-04
d Force = 0.9556029E+00[ 0.956E+00, 0.955E+00] d Ewald = 0.9556030E+00-0.118E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000492 1 .order -0.000479 -0.000524 -0.000434
(g-gl).g = 0.333E-02 g.g = 0.348E-02 gl.gl = 0.392E-02
g(Force) = 0.348E-02 g(Stress)= 0.000E+00 ortho =-0.594E-03
gamma = 0.84897
trial = 0.17640
opt step = 0.70561 (harmonic = 1.02827) maximal distance =0.00685089
next E = -116.525257 (d E = -0.00153)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 155( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4778543E-03 (-0.3280845E-01)
number of electron 54.0000004 magnetization -0.0000000
augmentation part 2.4809612 magnetization -0.0000000
free energy = -0.116524699074E+03 energy without entropy= -0.116536420889E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 155( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3286749E-03 (-0.5768460E-03)
number of electron 54.0000004 magnetization -0.0000000
augmentation part 2.4810055 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1258
1.1258
free energy = -0.116525027749E+03 energy without entropy= -0.116536752835E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 155( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.2019719E-04 (-0.2611034E-04)
number of electron 54.0000004 magnetization -0.0000000
augmentation part 2.4809630 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5194
1.0027 2.0362
free energy = -0.116525007552E+03 energy without entropy= -0.116536731714E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 155( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2222914E-04 (-0.9077840E-05)
number of electron 54.0000004 magnetization -0.0000000
augmentation part 2.4808784 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4279
2.3859 0.9489 0.9489
free energy = -0.116525029781E+03 energy without entropy= -0.116536751727E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 155( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4772806E-05 (-0.1780247E-05)
number of electron 54.0000004 magnetization -0.0000000
augmentation part 2.4808784 magnetization -0.0000000
free energy = -0.116525034554E+03 energy without entropy= -0.116536757069E+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 -93.7764 2 -58.4321 3 -58.8472 4 -59.5724 5 -59.5309
6 -59.5235 7 -41.9032 8 -42.0681 9 -42.0036 10 -41.8313
11 -41.8817 12 -41.8563 13 -41.7828 14 -41.8475 15 -41.7773
16 -41.7910 17 -41.7973 18 -41.8148 19 -80.3258 20 -80.2523
21 -80.2358
E-fermi : -6.0343 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 -25.4503 1.00000
2 -24.7999 1.00000
3 -24.7571 1.00000
4 -18.7793 1.00000
5 -17.1144 1.00000
6 -16.7067 1.00000
7 -16.4219 1.00000
8 -14.1482 1.00000
9 -12.9123 1.00000
10 -11.8291 1.00000
11 -11.5727 1.00000
12 -11.4089 1.00000
13 -10.8683 1.00000
14 -10.8046 1.00000
15 -10.6741 1.00000
16 -10.5016 1.00000
17 -10.4184 1.00000
18 -10.2315 1.00000
19 -9.6447 1.00000
20 -8.2861 1.00000
21 -7.7341 1.00000
22 -7.5101 1.00000
23 -6.9173 1.00000
24 -6.8202 1.00000
25 -6.7377 1.00000
26 -6.6210 1.00013
27 -6.2025 0.99986
28 -1.6321 -0.00000
29 -0.5314 0.00000
30 -0.1920 0.00000
31 -0.1421 0.00000
32 0.0488 0.00000
33 0.0985 0.00000
34 0.1021 0.00000
35 0.2405 0.00000
36 0.2881 0.00000
37 0.2920 0.00000
38 0.3477 0.00000
39 0.4485 0.00000
40 0.4615 0.00000
41 0.4662 0.00000
42 0.4770 0.00000
43 0.5015 0.00000
44 0.5179 0.00000
45 0.5459 0.00000
46 0.5873 0.00000
47 0.6376 0.00000
48 0.6620 0.00000
49 0.6936 0.00000
50 0.7132 0.00000
51 0.7333 0.00000
52 0.7944 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 -24.7999 1.00000
3 -24.7571 1.00000
4 -18.7793 1.00000
5 -17.1144 1.00000
6 -16.7067 1.00000
7 -16.4219 1.00000
8 -14.1482 1.00000
9 -12.9123 1.00000
10 -11.8291 1.00000
11 -11.5727 1.00000
12 -11.4089 1.00000
13 -10.8683 1.00000
14 -10.8046 1.00000
15 -10.6741 1.00000
16 -10.5016 1.00000
17 -10.4184 1.00000
18 -10.2315 1.00000
19 -9.6447 1.00000
20 -8.2861 1.00000
21 -7.7341 1.00000
22 -7.5101 1.00000
23 -6.9173 1.00000
24 -6.8202 1.00000
25 -6.7377 1.00000
26 -6.6210 1.00013
27 -6.2025 0.99986
28 -1.6321 -0.00000
29 -0.5314 0.00000
30 -0.1920 0.00000
31 -0.1421 0.00000
32 0.0488 0.00000
33 0.0985 0.00000
34 0.1021 0.00000
35 0.2405 0.00000
36 0.2882 0.00000
37 0.2920 0.00000
38 0.3477 0.00000
39 0.4485 0.00000
40 0.4615 0.00000
41 0.4662 0.00000
42 0.4770 0.00000
43 0.5016 0.00000
44 0.5179 0.00000
45 0.5459 0.00000
46 0.5873 0.00000
47 0.6376 0.00000
48 0.6620 0.00000
49 0.6937 0.00000
50 0.7132 0.00000
51 0.7333 0.00000
52 0.7945 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.005 0.008 -0.000 -0.009 0.016 -0.001
27.406 38.252 -0.007 0.011 -0.001 -0.013 0.022 -0.001
-0.005 -0.007 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.009 -0.013 8.122 0.004 -0.000 15.163 0.007 -0.000
0.016 0.022 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.005 0.008 -0.000 -0.009 0.016 -0.001
27.406 38.252 -0.007 0.011 -0.001 -0.013 0.022 -0.001
-0.005 -0.007 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.009 -0.013 8.122 0.004 -0.000 15.163 0.007 -0.000
0.016 0.022 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.576 -5.970 -0.670 1.194 -0.111 0.287 -0.503 0.050
-5.970 3.268 0.494 -0.880 0.081 -0.195 0.341 -0.034
-0.670 0.494 5.236 0.612 0.038 -1.641 -0.308 -0.013
1.194 -0.880 0.612 5.325 0.268 -0.308 -1.662 -0.130
-0.111 0.081 0.038 0.268 5.606 -0.013 -0.130 -1.808
0.287 -0.195 -1.641 -0.308 -0.013 0.539 0.134 0.004
-0.503 0.341 -0.308 -1.662 -0.130 0.134 0.541 0.055
0.050 -0.034 -0.013 -0.130 -1.808 0.004 0.055 0.610
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
------------------------ 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 1194.70873 2156.76616 1284.47177 11.39567 -215.95434 -230.81761
Hartree 1759.49798 2756.79162 2037.52207 -10.36935 -189.25975 -193.48941
E(xc) -215.71599 -215.47338 -215.57703 0.25060 -0.03019 0.00718
Local -3512.12945 -5483.33329 -3894.83800 -0.19866 406.82857 422.65655
n-local -87.79243 -93.79109 -95.50487 -1.81483 -1.60486 -1.82557
augment 13.56839 15.40064 15.63319 0.42961 0.26463 0.43923
Kinetic 843.99370 859.39747 864.15456 0.15840 -0.33635 2.99214
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9249292 -3.2977123 -3.1941619 -0.1485593 -0.0922926 -0.0374880
in kB -0.3905213 -0.4402933 -0.4264678 -0.0198349 -0.0123224 -0.0050052
external PRESSURE = -0.4190941 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 -.254E+02 0.494E+02 0.106E+02 0.267E+02 -.516E+02 -.388E-01 -.118E+01 0.211E+01 0.303E-02 -.419E-02 0.151E-02
0.165E+02 -.503E+01 0.150E+03 -.172E+02 0.253E+01 -.148E+03 0.813E+00 0.258E+01 -.197E+01 0.224E-02 -.223E-02 -.461E-02
-.672E+02 -.189E+03 0.816E+02 0.674E+02 0.189E+03 -.817E+02 -.181E+00 -.449E+00 0.186E+00 0.117E-02 -.656E-03 -.694E-02
0.882E+02 0.211E+03 -.745E+02 -.902E+02 -.216E+03 0.783E+02 0.201E+01 0.495E+01 -.383E+01 0.229E-02 -.312E-02 0.654E-04
-.235E+03 0.585E+02 0.271E+02 0.241E+03 -.602E+02 -.296E+02 -.600E+01 0.171E+01 0.251E+01 -.548E-03 -.388E-02 0.353E-02
0.222E+03 -.991E+02 -.274E+02 -.228E+03 0.101E+03 0.264E+02 0.617E+01 -.201E+01 0.103E+01 -.394E-02 0.385E-03 0.558E-02
0.168E+02 0.155E+02 0.824E+02 -.183E+02 -.176E+02 -.873E+02 0.152E+01 0.213E+01 0.492E+01 0.612E-03 0.116E-03 0.144E-03
-.146E+02 -.538E+02 0.593E+02 0.153E+02 0.569E+02 -.640E+02 -.699E+00 -.319E+01 0.465E+01 0.133E-03 -.218E-03 -.269E-03
-.292E+02 -.604E+02 -.347E+02 0.308E+02 0.628E+02 0.396E+02 -.160E+01 -.237E+01 -.491E+01 0.508E-03 0.414E-03 0.327E-03
-.335E+02 0.768E+02 -.149E+02 0.375E+02 -.807E+02 0.155E+02 -.400E+01 0.386E+01 -.614E+00 0.122E-03 0.887E-05 -.279E-04
0.323E+02 0.182E+02 -.722E+02 -.336E+02 -.163E+02 0.773E+02 0.133E+01 -.194E+01 -.508E+01 0.384E-03 -.423E-03 0.142E-03
0.651E+02 0.563E+02 0.191E+02 -.697E+02 -.587E+02 -.213E+02 0.456E+01 0.247E+01 0.222E+01 0.373E-03 -.357E-03 0.154E-03
-.471E+02 0.711E+02 -.104E+02 0.482E+02 -.766E+02 0.114E+02 -.106E+01 0.541E+01 -.977E+00 0.110E-03 -.489E-03 0.360E-03
-.448E+02 0.136E+01 0.673E+02 0.449E+02 -.455E+00 -.728E+02 -.158E+00 -.891E+00 0.551E+01 0.331E-03 -.776E-03 -.159E-04
-.791E+02 -.287E+02 -.272E+02 0.832E+02 0.318E+02 0.295E+02 -.408E+01 -.309E+01 -.237E+01 0.305E-03 -.510E-03 0.528E-03
0.772E+02 0.324E+02 -.157E+02 -.807E+02 -.366E+02 0.163E+02 0.356E+01 0.423E+01 -.651E+00 -.194E-03 0.147E-03 0.808E-03
0.438E+02 -.603E+02 -.480E+02 -.452E+02 0.644E+02 0.517E+02 0.141E+01 -.411E+01 -.363E+01 -.255E-03 -.558E-03 0.184E-03
0.457E+02 -.419E+02 0.538E+02 -.463E+02 0.439E+02 -.589E+02 0.546E+00 -.202E+01 0.515E+01 -.593E-03 0.129E-03 0.452E-03
0.713E+02 0.150E+03 0.210E+03 -.733E+02 -.150E+03 -.245E+03 0.193E+01 -.112E+00 0.344E+02 0.483E-02 -.596E-02 -.325E-03
-.140E+03 -.873E+01 -.212E+03 0.135E+03 0.158E+02 0.246E+03 0.504E+01 -.709E+01 -.336E+02 0.410E-02 0.233E-03 0.123E-01
0.290E+02 -.113E+03 -.237E+03 -.111E+02 0.118E+03 0.268E+03 -.178E+02 -.502E+01 -.308E+02 -.727E-02 -.834E-04 0.870E-02
-----------------------------------------------------------------------------------------------
0.675E+01 0.615E+01 0.258E+02 0.497E-13 -.284E-13 0.000E+00 -.676E+01 -.611E+01 -.258E+02 0.775E-02 -.220E-01 0.226E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23842 10.38431 10.27300 -0.007555 0.071823 -0.065236
6.45429 11.38805 8.71872 0.035850 0.070815 -0.004204
6.96875 12.62910 8.75968 -0.041730 -0.098076 0.039757
5.13358 7.92853 10.64983 -0.003123 0.023311 -0.010708
8.89095 9.81907 10.50137 -0.029684 0.008146 0.051326
3.96175 11.54990 11.10887 0.018082 0.010191 0.019908
6.15675 10.97213 7.74763 0.015939 0.021734 0.044798
7.10411 13.24447 7.86563 -0.006513 -0.001222 -0.033353
7.27830 13.08704 9.70662 -0.005607 -0.002867 -0.053640
5.92415 7.17002 10.76878 0.012223 0.006248 -0.016081
4.87340 8.32097 11.64710 -0.007443 0.000029 0.007389
4.24386 7.44767 10.21655 0.013333 -0.004695 -0.009275
9.09560 8.75375 10.69219 0.008422 -0.022342 -0.000341
8.90740 9.99450 9.41269 -0.005483 0.012621 -0.008844
9.68706 10.42165 10.96327 0.035225 -0.018123 -0.003055
3.26053 10.70824 11.23610 -0.018065 0.000808 -0.012824
3.68825 12.34730 11.81483 -0.004060 -0.006007 0.014245
3.86240 11.94400 10.08199 -0.005936 -0.006566 0.018510
5.56277 8.96594 9.76295 -0.013175 -0.041099 0.029571
7.64975 10.19392 11.09511 0.001961 -0.000516 0.001813
5.29975 11.14477 11.39806 0.007338 -0.024215 -0.009756
-----------------------------------------------------------------------------------
total drift: -0.005075 0.017445 -0.020721
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5250345539 eV
energy without entropy= -116.5367570685 energy(sigma->0) = -116.52894206
d Force = 0.7933421E-03[ 0.284E-03, 0.130E-02] d Energy = 0.8141025E-03-0.208E-04
d Force = 0.2871926E+01[ 0.288E+01, 0.287E+01] d Ewald = 0.2871929E+01-0.320E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 156( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1737382E-04 (-0.2566597E-02)
number of electron 54.0000005 magnetization -0.0000000
augmentation part 2.4808486 magnetization -0.0000000
free energy = -0.116525047155E+03 energy without entropy= -0.116536773288E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 156( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3016853E-04 (-0.4741390E-04)
number of electron 54.0000005 magnetization -0.0000000
augmentation part 2.4808515 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0991
1.0991
free energy = -0.116525077323E+03 energy without entropy= -0.116536804457E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 156( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.4672588E-06 (-0.1698176E-05)
number of electron 54.0000005 magnetization -0.0000000
augmentation part 2.4808515 magnetization -0.0000000
free energy = -0.116525076856E+03 energy without entropy= -0.116536803358E+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 -93.7775 2 -58.4331 3 -58.8441 4 -59.5714 5 -59.5316
6 -59.5236 7 -41.9003 8 -42.0775 9 -41.9998 10 -41.8353
11 -41.8806 12 -41.8569 13 -41.7852 14 -41.8505 15 -41.7766
16 -41.7911 17 -41.7987 18 -41.8122 19 -80.3245 20 -80.2552
21 -80.2343
E-fermi : -6.0349 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 -25.4487 1.00000
2 -24.7982 1.00000
3 -24.7565 1.00000
4 -18.7782 1.00000
5 -17.1145 1.00000
6 -16.7068 1.00000
7 -16.4225 1.00000
8 -14.1474 1.00000
9 -12.9117 1.00000
10 -11.8278 1.00000
11 -11.5728 1.00000
12 -11.4085 1.00000
13 -10.8688 1.00000
14 -10.8052 1.00000
15 -10.6737 1.00000
16 -10.5021 1.00000
17 -10.4190 1.00000
18 -10.2314 1.00000
19 -9.6423 1.00000
20 -8.2863 1.00000
21 -7.7335 1.00000
22 -7.5110 1.00000
23 -6.9163 1.00000
24 -6.8202 1.00000
25 -6.7382 1.00000
26 -6.6203 1.00014
27 -6.2031 0.99986
28 -1.6305 -0.00000
29 -0.5314 0.00000
30 -0.1921 0.00000
31 -0.1419 0.00000
32 0.0486 0.00000
33 0.0991 0.00000
34 0.1026 0.00000
35 0.2393 0.00000
36 0.2891 0.00000
37 0.2931 0.00000
38 0.3473 0.00000
39 0.4484 0.00000
40 0.4616 0.00000
41 0.4668 0.00000
42 0.4767 0.00000
43 0.5018 0.00000
44 0.5182 0.00000
45 0.5461 0.00000
46 0.5873 0.00000
47 0.6393 0.00000
48 0.6636 0.00000
49 0.6940 0.00000
50 0.7139 0.00000
51 0.7343 0.00000
52 0.7946 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4487 1.00000
2 -24.7982 1.00000
3 -24.7565 1.00000
4 -18.7782 1.00000
5 -17.1145 1.00000
6 -16.7068 1.00000
7 -16.4225 1.00000
8 -14.1474 1.00000
9 -12.9117 1.00000
10 -11.8278 1.00000
11 -11.5728 1.00000
12 -11.4085 1.00000
13 -10.8688 1.00000
14 -10.8052 1.00000
15 -10.6737 1.00000
16 -10.5021 1.00000
17 -10.4190 1.00000
18 -10.2314 1.00000
19 -9.6423 1.00000
20 -8.2863 1.00000
21 -7.7335 1.00000
22 -7.5110 1.00000
23 -6.9163 1.00000
24 -6.8202 1.00000
25 -6.7382 1.00000
26 -6.6203 1.00014
27 -6.2031 0.99986
28 -1.6305 -0.00000
29 -0.5314 0.00000
30 -0.1921 0.00000
31 -0.1419 0.00000
32 0.0486 0.00000
33 0.0991 0.00000
34 0.1026 0.00000
35 0.2393 0.00000
36 0.2892 0.00000
37 0.2931 0.00000
38 0.3473 0.00000
39 0.4484 0.00000
40 0.4616 0.00000
41 0.4668 0.00000
42 0.4767 0.00000
43 0.5018 0.00000
44 0.5182 0.00000
45 0.5461 0.00000
46 0.5873 0.00000
47 0.6393 0.00000
48 0.6636 0.00000
49 0.6940 0.00000
50 0.7140 0.00000
51 0.7344 0.00000
52 0.7947 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.005 0.008 -0.000 -0.009 0.016 -0.001
27.406 38.252 -0.007 0.011 -0.000 -0.013 0.022 -0.001
-0.005 -0.007 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.009 -0.013 8.122 0.004 -0.000 15.162 0.007 -0.000
0.016 0.022 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.005 0.008 -0.000 -0.009 0.016 -0.001
27.406 38.252 -0.007 0.011 -0.000 -0.013 0.022 -0.001
-0.005 -0.007 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.009 -0.013 8.122 0.004 -0.000 15.162 0.007 -0.000
0.016 0.022 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.566 -5.964 -0.671 1.195 -0.106 0.287 -0.503 0.048
-5.964 3.264 0.495 -0.880 0.078 -0.195 0.341 -0.033
-0.671 0.495 5.230 0.611 0.038 -1.639 -0.308 -0.012
1.195 -0.880 0.611 5.321 0.271 -0.308 -1.661 -0.131
-0.106 0.078 0.038 0.271 5.606 -0.013 -0.131 -1.808
0.287 -0.195 -1.639 -0.308 -0.013 0.538 0.134 0.004
-0.503 0.341 -0.308 -1.661 -0.131 0.134 0.540 0.055
0.048 -0.033 -0.012 -0.131 -1.808 0.004 0.055 0.610
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1194.24547 2156.24648 1284.65338 11.17293 -215.72706 -230.79531
Hartree 1759.03111 2756.30925 2037.66896 -10.49975 -189.07259 -193.49920
E(xc) -215.71350 -215.47012 -215.57393 0.25046 -0.02990 0.00690
Local -3511.19682 -5482.32051 -3895.16026 0.13874 406.40651 422.64197
n-local -87.79524 -93.80796 -95.51902 -1.81683 -1.59914 -1.82062
augment 13.56875 15.40066 15.63331 0.43001 0.26377 0.43931
Kinetic 843.97827 859.39239 864.14797 0.16990 -0.34655 2.99884
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9378004 -3.3056637 -3.2054419 -0.1545393 -0.1049530 -0.0281084
in kB -0.3922398 -0.4413550 -0.4279739 -0.0206333 -0.0140128 -0.0037529
external PRESSURE = -0.4205229 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 -.255E+02 0.494E+02 0.106E+02 0.267E+02 -.516E+02 -.496E-01 -.116E+01 0.210E+01 0.259E-03 -.115E-03 0.386E-02
0.164E+02 -.493E+01 0.150E+03 -.172E+02 0.242E+01 -.148E+03 0.807E+00 0.257E+01 -.197E+01 -.253E-03 0.307E-02 0.865E-02
-.672E+02 -.189E+03 0.816E+02 0.674E+02 0.189E+03 -.817E+02 -.186E+00 -.456E+00 0.194E+00 0.343E-03 0.225E-02 0.120E-01
0.882E+02 0.211E+03 -.744E+02 -.902E+02 -.216E+03 0.782E+02 0.200E+01 0.495E+01 -.383E+01 -.196E-02 -.169E-03 0.440E-02
-.234E+03 0.585E+02 0.271E+02 0.240E+03 -.602E+02 -.295E+02 -.600E+01 0.171E+01 0.253E+01 0.255E-02 0.118E-02 -.311E-02
0.222E+03 -.990E+02 -.274E+02 -.228E+03 0.101E+03 0.264E+02 0.616E+01 -.201E+01 0.103E+01 0.498E-02 -.202E-02 -.621E-02
0.168E+02 0.155E+02 0.824E+02 -.183E+02 -.176E+02 -.872E+02 0.152E+01 0.213E+01 0.491E+01 -.233E-03 -.161E-03 0.602E-04
-.146E+02 -.538E+02 0.593E+02 0.153E+02 0.570E+02 -.641E+02 -.700E+00 -.319E+01 0.466E+01 0.159E-03 0.126E-02 0.149E-02
-.292E+02 -.604E+02 -.347E+02 0.307E+02 0.628E+02 0.396E+02 -.159E+01 -.237E+01 -.491E+01 -.809E-04 -.121E-02 0.939E-03
-.335E+02 0.768E+02 -.149E+02 0.375E+02 -.807E+02 0.155E+02 -.400E+01 0.386E+01 -.616E+00 -.297E-03 -.262E-03 0.103E-02
0.323E+02 0.182E+02 -.722E+02 -.336E+02 -.163E+02 0.773E+02 0.134E+01 -.194E+01 -.508E+01 0.141E-03 -.457E-03 0.487E-03
0.651E+02 0.563E+02 0.191E+02 -.697E+02 -.587E+02 -.214E+02 0.456E+01 0.247E+01 0.222E+01 -.251E-03 0.119E-03 0.132E-02
-.470E+02 0.712E+02 -.104E+02 0.481E+02 -.766E+02 0.114E+02 -.106E+01 0.541E+01 -.976E+00 0.701E-03 0.155E-03 -.504E-03
-.447E+02 0.136E+01 0.673E+02 0.449E+02 -.453E+00 -.729E+02 -.159E+00 -.892E+00 0.552E+01 0.561E-03 -.820E-04 0.455E-03
-.790E+02 -.286E+02 -.272E+02 0.832E+02 0.317E+02 0.296E+02 -.408E+01 -.309E+01 -.238E+01 -.319E-03 0.185E-03 -.135E-02
0.771E+02 0.324E+02 -.157E+02 -.807E+02 -.366E+02 0.164E+02 0.356E+01 0.423E+01 -.651E+00 0.519E-03 -.910E-03 -.106E-02
0.438E+02 -.602E+02 -.481E+02 -.452E+02 0.643E+02 0.517E+02 0.141E+01 -.410E+01 -.363E+01 0.512E-03 0.991E-03 -.847E-03
0.457E+02 -.419E+02 0.538E+02 -.463E+02 0.439E+02 -.589E+02 0.548E+00 -.203E+01 0.515E+01 0.108E-02 -.842E-03 -.644E-03
0.712E+02 0.150E+03 0.210E+03 -.732E+02 -.150E+03 -.244E+03 0.193E+01 -.127E+00 0.344E+02 -.600E-02 -.535E-02 0.118E-01
-.140E+03 -.890E+01 -.212E+03 0.135E+03 0.160E+02 0.246E+03 0.501E+01 -.710E+01 -.336E+02 -.156E-02 -.140E-01 -.145E-01
0.289E+02 -.113E+03 -.237E+03 -.110E+02 0.118E+03 0.268E+03 -.179E+02 -.501E+01 -.308E+02 0.129E-01 -.529E-02 -.279E-02
-----------------------------------------------------------------------------------------------
0.680E+01 0.617E+01 0.258E+02 -.426E-13 -.284E-13 0.114E-12 -.681E+01 -.614E+01 -.258E+02 0.138E-01 -.216E-01 0.154E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23883 10.38454 10.27343 -0.018810 0.075668 -0.077587
6.45481 11.38816 8.71816 0.028440 0.060034 -0.006147
6.96907 12.62930 8.75825 -0.049593 -0.115050 0.060382
5.13394 7.92825 10.64928 -0.006500 0.036427 -0.012251
8.89113 9.81879 10.50164 -0.032451 0.010333 0.071530
3.96142 11.54994 11.10966 0.012977 0.012564 0.020746
6.15635 10.97194 7.74704 0.022006 0.024356 0.056426
7.10412 13.24383 7.86462 -0.003595 0.013555 -0.055893
7.27767 13.08792 9.70505 -0.000845 -0.001254 -0.050089
5.92466 7.17037 10.76849 0.016487 -0.000254 -0.015697
4.87332 8.32094 11.64625 -0.007681 -0.000899 0.010705
4.24425 7.44751 10.21590 0.014325 -0.005979 -0.010967
9.09486 8.75330 10.69241 0.008425 -0.022281 -0.000047
8.90764 9.99420 9.41323 -0.005989 0.016305 -0.015834
9.68753 10.42081 10.96434 0.030993 -0.021825 -0.008710
3.26016 10.70830 11.23696 -0.017499 0.000942 -0.015181
3.68809 12.34674 11.81627 -0.004567 -0.004180 0.015151
3.86151 11.94504 10.08320 -0.005868 -0.008393 0.017933
5.56320 8.96605 9.76268 -0.009625 -0.037384 0.032042
7.64995 10.19453 11.09591 0.010180 -0.004010 -0.004812
5.29930 11.14490 11.39822 0.019190 -0.028677 -0.011698
-----------------------------------------------------------------------------------
total drift: -0.005481 0.012954 -0.019689
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5250768562 eV
energy without entropy= -116.5368033578 energy(sigma->0) = -116.52898569
d Force = 0.4123439E-04[ 0.340E-05, 0.791E-04] d Energy = 0.4230229E-04-0.107E-05
d Force = 0.8013452E+00[ 0.802E+00, 0.801E+00] d Ewald = 0.8013453E+00-0.692E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 157( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5363021E-03 (-0.6951102E-02)
number of electron 54.0000006 magnetization -0.0000000
augmentation part 2.4811352 magnetization -0.0000000
free energy = -0.116525613626E+03 energy without entropy= -0.116537341969E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 157( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7128907E-04 (-0.1336603E-03)
number of electron 54.0000006 magnetization -0.0000000
augmentation part 2.4812494 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1673
1.1673
free energy = -0.116525684915E+03 energy without entropy= -0.116537413289E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 157( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.1221886E-04 (-0.7743511E-05)
number of electron 54.0000006 magnetization -0.0000000
augmentation part 2.4811973 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5336
1.0030 2.0642
free energy = -0.116525672696E+03 energy without entropy= -0.116537400774E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 157( 4) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5255272E-05 (-0.2754765E-05)
number of electron 54.0000006 magnetization -0.0000000
augmentation part 2.4811973 magnetization -0.0000000
free energy = -0.116525677951E+03 energy without entropy= -0.116537404592E+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 -93.7848 2 -58.4315 3 -58.8427 4 -59.5676 5 -59.5335
6 -59.5250 7 -41.9015 8 -42.0620 9 -42.0077 10 -41.8293
11 -41.8772 12 -41.8542 13 -41.7802 14 -41.8432 15 -41.7744
16 -41.7868 17 -41.7996 18 -41.8146 19 -80.3219 20 -80.2538
21 -80.2387
E-fermi : -6.0338 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 -25.4489 1.00000
2 -24.7988 1.00000
3 -24.7594 1.00000
4 -18.7949 1.00000
5 -17.1129 1.00000
6 -16.7020 1.00000
7 -16.4209 1.00000
8 -14.1452 1.00000
9 -12.9142 1.00000
10 -11.8280 1.00000
11 -11.5733 1.00000
12 -11.4103 1.00000
13 -10.8691 1.00000
14 -10.8046 1.00000
15 -10.6737 1.00000
16 -10.5005 1.00000
17 -10.4181 1.00000
18 -10.2329 1.00000
19 -9.6549 1.00000
20 -8.2809 1.00000
21 -7.7276 1.00000
22 -7.5090 1.00000
23 -6.9257 1.00000
24 -6.8177 1.00000
25 -6.7355 1.00000
26 -6.6193 1.00014
27 -6.2021 0.99986
28 -1.6211 -0.00000
29 -0.5296 0.00000
30 -0.1903 0.00000
31 -0.1388 0.00000
32 0.0488 0.00000
33 0.1002 0.00000
34 0.1039 0.00000
35 0.2399 0.00000
36 0.2890 0.00000
37 0.2922 0.00000
38 0.3485 0.00000
39 0.4488 0.00000
40 0.4608 0.00000
41 0.4659 0.00000
42 0.4779 0.00000
43 0.5015 0.00000
44 0.5189 0.00000
45 0.5454 0.00000
46 0.5859 0.00000
47 0.6466 0.00000
48 0.6656 0.00000
49 0.6896 0.00000
50 0.7140 0.00000
51 0.7360 0.00000
52 0.7946 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 -24.7988 1.00000
3 -24.7594 1.00000
4 -18.7949 1.00000
5 -17.1129 1.00000
6 -16.7020 1.00000
7 -16.4209 1.00000
8 -14.1452 1.00000
9 -12.9142 1.00000
10 -11.8280 1.00000
11 -11.5733 1.00000
12 -11.4103 1.00000
13 -10.8691 1.00000
14 -10.8046 1.00000
15 -10.6737 1.00000
16 -10.5005 1.00000
17 -10.4181 1.00000
18 -10.2329 1.00000
19 -9.6549 1.00000
20 -8.2809 1.00000
21 -7.7276 1.00000
22 -7.5090 1.00000
23 -6.9257 1.00000
24 -6.8177 1.00000
25 -6.7355 1.00000
26 -6.6193 1.00014
27 -6.2021 0.99986
28 -1.6211 -0.00000
29 -0.5296 0.00000
30 -0.1903 0.00000
31 -0.1388 0.00000
32 0.0488 0.00000
33 0.1002 0.00000
34 0.1039 0.00000
35 0.2399 0.00000
36 0.2890 0.00000
37 0.2922 0.00000
38 0.3484 0.00000
39 0.4488 0.00000
40 0.4608 0.00000
41 0.4659 0.00000
42 0.4779 0.00000
43 0.5015 0.00000
44 0.5189 0.00000
45 0.5453 0.00000
46 0.5859 0.00000
47 0.6465 0.00000
48 0.6655 0.00000
49 0.6896 0.00000
50 0.7140 0.00000
51 0.7360 0.00000
52 0.7946 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.639 27.407 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.407 38.253 -0.007 0.011 -0.000 -0.013 0.022 -0.001
-0.005 -0.007 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.009 -0.013 8.122 0.004 -0.000 15.162 0.007 -0.001
0.015 0.022 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.001 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.639 27.407 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.407 38.253 -0.007 0.011 -0.000 -0.013 0.022 -0.001
-0.005 -0.007 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.009 -0.013 8.122 0.004 -0.000 15.162 0.007 -0.001
0.015 0.022 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.001 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.535 -5.945 -0.662 1.198 -0.111 0.283 -0.505 0.050
-5.945 3.254 0.490 -0.883 0.081 -0.193 0.341 -0.034
-0.662 0.490 5.213 0.606 0.034 -1.633 -0.306 -0.011
1.198 -0.883 0.606 5.315 0.262 -0.305 -1.659 -0.128
-0.111 0.081 0.034 0.262 5.588 -0.011 -0.128 -1.802
0.283 -0.193 -1.633 -0.305 -0.011 0.535 0.133 0.003
-0.505 0.341 -0.306 -1.659 -0.128 0.133 0.540 0.054
0.050 -0.034 -0.011 -0.128 -1.802 0.003 0.054 0.608
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1193.65965 2156.13869 1284.86436 11.00796 -215.62013 -231.12622
Hartree 1758.59323 2755.90309 2037.97422 -10.67338 -188.93760 -193.52869
E(xc) -215.71719 -215.47232 -215.57963 0.25106 -0.02903 0.00682
Local -3510.17971 -5481.67925 -3895.74871 0.51934 406.19995 422.96623
n-local -87.83657 -93.84778 -95.52464 -1.82596 -1.61641 -1.83278
augment 13.56824 15.39810 15.63100 0.43088 0.26432 0.44144
Kinetic 843.99704 859.42295 864.19979 0.18897 -0.35821 3.02466
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9711484 -3.1923788 -3.2394620 -0.1011311 -0.0971164 -0.0485282
in kB -0.3966922 -0.4262297 -0.4325160 -0.0135025 -0.0129665 -0.0064792
external PRESSURE = -0.4184793 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 -.256E+02 0.496E+02 0.107E+02 0.268E+02 -.518E+02 -.420E-01 -.121E+01 0.209E+01 0.106E-02 0.394E-02 -.114E-02
0.165E+02 -.443E+01 0.150E+03 -.173E+02 0.183E+01 -.148E+03 0.779E+00 0.251E+01 -.194E+01 0.204E-02 0.555E-02 -.201E-02
-.674E+02 -.189E+03 0.817E+02 0.675E+02 0.190E+03 -.819E+02 -.165E+00 -.396E+00 0.169E+00 -.300E-02 -.624E-02 -.789E-03
0.883E+02 0.211E+03 -.744E+02 -.903E+02 -.216E+03 0.782E+02 0.201E+01 0.495E+01 -.382E+01 -.102E-05 0.922E-04 -.747E-04
-.234E+03 0.586E+02 0.270E+02 0.240E+03 -.603E+02 -.295E+02 -.599E+01 0.172E+01 0.250E+01 -.948E-03 0.904E-03 0.170E-02
0.222E+03 -.990E+02 -.275E+02 -.228E+03 0.101E+03 0.265E+02 0.616E+01 -.201E+01 0.102E+01 -.296E-03 0.200E-02 0.299E-03
0.169E+02 0.155E+02 0.823E+02 -.184E+02 -.176E+02 -.872E+02 0.153E+01 0.214E+01 0.491E+01 0.760E-03 0.149E-02 0.145E-02
-.146E+02 -.537E+02 0.593E+02 0.153E+02 0.569E+02 -.640E+02 -.698E+00 -.318E+01 0.464E+01 -.453E-03 -.107E-02 0.114E-02
-.291E+02 -.606E+02 -.347E+02 0.307E+02 0.630E+02 0.396E+02 -.159E+01 -.239E+01 -.491E+01 -.555E-03 -.945E-03 -.481E-03
-.335E+02 0.768E+02 -.149E+02 0.375E+02 -.807E+02 0.155E+02 -.400E+01 0.386E+01 -.617E+00 -.190E-03 0.249E-03 -.584E-04
0.323E+02 0.182E+02 -.722E+02 -.337E+02 -.163E+02 0.772E+02 0.134E+01 -.194E+01 -.508E+01 0.848E-04 0.184E-03 -.965E-04
0.651E+02 0.563E+02 0.192E+02 -.697E+02 -.588E+02 -.214E+02 0.456E+01 0.247E+01 0.222E+01 0.728E-04 0.287E-03 0.111E-03
-.470E+02 0.712E+02 -.103E+02 0.480E+02 -.766E+02 0.113E+02 -.105E+01 0.541E+01 -.968E+00 0.238E-03 -.328E-03 0.266E-03
-.448E+02 0.138E+01 0.673E+02 0.449E+02 -.475E+00 -.728E+02 -.161E+00 -.888E+00 0.550E+01 -.215E-03 0.422E-03 -.800E-03
-.791E+02 -.285E+02 -.272E+02 0.832E+02 0.316E+02 0.295E+02 -.408E+01 -.308E+01 -.237E+01 0.685E-04 0.586E-03 0.280E-03
0.771E+02 0.324E+02 -.157E+02 -.807E+02 -.366E+02 0.163E+02 0.356E+01 0.422E+01 -.649E+00 -.480E-05 0.456E-03 -.215E-05
0.438E+02 -.602E+02 -.482E+02 -.452E+02 0.643E+02 0.518E+02 0.141E+01 -.410E+01 -.364E+01 0.423E-04 0.290E-03 -.355E-03
0.457E+02 -.420E+02 0.537E+02 -.463E+02 0.440E+02 -.588E+02 0.555E+00 -.203E+01 0.515E+01 0.295E-03 0.296E-03 -.371E-03
0.710E+02 0.150E+03 0.210E+03 -.728E+02 -.150E+03 -.244E+03 0.188E+01 -.171E+00 0.344E+02 -.149E-02 -.384E-02 0.128E-02
-.140E+03 -.919E+01 -.212E+03 0.135E+03 0.163E+02 0.246E+03 0.506E+01 -.713E+01 -.337E+02 0.145E-02 0.235E-02 0.462E-02
0.289E+02 -.113E+03 -.237E+03 -.110E+02 0.118E+03 0.267E+03 -.178E+02 -.494E+01 -.308E+02 -.106E-03 0.318E-02 0.248E-02
-----------------------------------------------------------------------------------------------
0.678E+01 0.621E+01 0.259E+02 0.142E-13 -.568E-13 0.568E-13 -.679E+01 -.620E+01 -.259E+02 -.116E-02 0.986E-02 0.745E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23918 10.38603 10.27290 -0.017083 0.032169 -0.065276
6.45603 11.38922 8.71721 -0.036352 -0.083520 0.004506
6.96881 12.62788 8.75697 0.008397 0.050050 0.007722
5.13438 7.92836 10.64827 -0.004613 0.022734 0.006827
8.89092 9.81854 10.50312 -0.014605 0.004037 0.038391
3.96110 11.55018 11.11117 -0.000691 -0.000584 0.014268
6.15608 10.97201 7.74699 0.025926 0.022137 0.054084
7.10408 13.24307 7.86225 -0.009558 -0.008789 -0.027088
7.27670 13.08924 9.70191 0.007074 -0.000291 -0.026010
5.92567 7.17088 10.76781 0.011132 -0.001340 -0.012965
4.87310 8.32087 11.64513 -0.008208 -0.003173 0.013793
4.24506 7.44716 10.21476 0.012763 -0.008031 -0.012416
9.09387 8.75229 10.69274 0.004514 -0.011867 0.001277
8.90791 9.99398 9.41380 -0.005372 0.014559 0.010880
9.68872 10.41919 10.96582 0.022316 -0.025232 -0.011806
3.25933 10.70839 11.23805 -0.008609 0.006920 -0.017223
3.68779 12.34584 11.81867 -0.003273 0.002984 0.021659
3.86007 11.94649 10.08531 -0.003813 -0.008920 0.016801
5.56370 8.96566 9.76275 0.011978 0.019811 0.018073
7.65041 10.19540 11.09706 -0.018201 0.001945 -0.019381
5.29891 11.14465 11.39830 0.026277 -0.025600 -0.016117
-----------------------------------------------------------------------------------
total drift: -0.005820 0.016584 -0.023114
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5256779510 eV
energy without entropy= -116.5374045924 energy(sigma->0) = -116.52958683
d Force = 0.5765471E-03[ 0.194E-03, 0.959E-03] d Energy = 0.6010949E-03-0.245E-04
d Force = 0.4825789E+00[ 0.483E+00, 0.482E+00] d Ewald = 0.4825796E+00-0.710E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000601 1 .order -0.000577 -0.000959 -0.000194
(g-gl).g = 0.249E-02 g.g = 0.306E-02 gl.gl = 0.348E-02
g(Force) = 0.306E-02 g(Stress)= 0.000E+00 ortho = 0.231E-04
gamma = 0.71766
trial = 0.31173
opt step = 0.39067 (harmonic = 0.39067) maximal distance =0.00300767
next E = -116.525678 (d E = -0.00060)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 158( 1) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.3449475E-04 (-0.4582923E-03)
number of electron 54.0000007 magnetization -0.0000000
augmentation part 2.4812569 magnetization -0.0000000
free energy = -0.116525707190E+03 energy without entropy= -0.116537434218E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 158( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4920306E-05 (-0.8792118E-05)
number of electron 54.0000007 magnetization -0.0000000
augmentation part 2.4812569 magnetization -0.0000000
free energy = -0.116525712111E+03 energy without entropy= -0.116537439125E+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 -93.7849 2 -58.4364 3 -58.8455 4 -59.5677 5 -59.5317
6 -59.5252 7 -41.9029 8 -42.0593 9 -42.0081 10 -41.8283
11 -41.8756 12 -41.8537 13 -41.7794 14 -41.8392 15 -41.7737
16 -41.7863 17 -41.8018 18 -41.8138 19 -80.3194 20 -80.2548
21 -80.2389
E-fermi : -6.0335 XC(G=0): -0.2600 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4484 1.00000
2 -24.7987 1.00000
3 -24.7596 1.00000
4 -18.8018 1.00000
5 -17.1121 1.00000
6 -16.7005 1.00000
7 -16.4201 1.00000
8 -14.1453 1.00000
9 -12.9149 1.00000
10 -11.8276 1.00000
11 -11.5731 1.00000
12 -11.4115 1.00000
13 -10.8695 1.00000
14 -10.8046 1.00000
15 -10.6735 1.00000
16 -10.4999 1.00000
17 -10.4179 1.00000
18 -10.2332 1.00000
19 -9.6596 1.00000
20 -8.2796 1.00000
21 -7.7259 1.00000
22 -7.5084 1.00000
23 -6.9296 1.00000
24 -6.8171 1.00000
25 -6.7347 1.00000
26 -6.6188 1.00014
27 -6.2017 0.99986
28 -1.6196 -0.00000
29 -0.5290 0.00000
30 -0.1893 0.00000
31 -0.1375 0.00000
32 0.0493 0.00000
33 0.0997 0.00000
34 0.1045 0.00000
35 0.2409 0.00000
36 0.2885 0.00000
37 0.2932 0.00000
38 0.3500 0.00000
39 0.4501 0.00000
40 0.4602 0.00000
41 0.4665 0.00000
42 0.4784 0.00000
43 0.5014 0.00000
44 0.5198 0.00000
45 0.5469 0.00000
46 0.5869 0.00000
47 0.6512 0.00000
48 0.6666 0.00000
49 0.6848 0.00000
50 0.7147 0.00000
51 0.7346 0.00000
52 0.7938 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4484 1.00000
2 -24.7987 1.00000
3 -24.7596 1.00000
4 -18.8018 1.00000
5 -17.1121 1.00000
6 -16.7005 1.00000
7 -16.4201 1.00000
8 -14.1453 1.00000
9 -12.9149 1.00000
10 -11.8276 1.00000
11 -11.5731 1.00000
12 -11.4115 1.00000
13 -10.8695 1.00000
14 -10.8046 1.00000
15 -10.6735 1.00000
16 -10.4999 1.00000
17 -10.4179 1.00000
18 -10.2332 1.00000
19 -9.6596 1.00000
20 -8.2796 1.00000
21 -7.7259 1.00000
22 -7.5084 1.00000
23 -6.9296 1.00000
24 -6.8171 1.00000
25 -6.7347 1.00000
26 -6.6188 1.00014
27 -6.2017 0.99986
28 -1.6196 -0.00000
29 -0.5290 0.00000
30 -0.1894 0.00000
31 -0.1375 0.00000
32 0.0493 0.00000
33 0.0997 0.00000
34 0.1045 0.00000
35 0.2409 0.00000
36 0.2885 0.00000
37 0.2932 0.00000
38 0.3500 0.00000
39 0.4501 0.00000
40 0.4602 0.00000
41 0.4665 0.00000
42 0.4784 0.00000
43 0.5014 0.00000
44 0.5198 0.00000
45 0.5469 0.00000
46 0.5868 0.00000
47 0.6511 0.00000
48 0.6665 0.00000
49 0.6848 0.00000
50 0.7147 0.00000
51 0.7346 0.00000
52 0.7938 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.639 27.407 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.407 38.253 -0.007 0.011 -0.000 -0.013 0.022 -0.001
-0.005 -0.007 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.009 -0.013 8.122 0.004 -0.000 15.162 0.007 -0.001
0.015 0.022 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.001 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.639 27.407 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.407 38.253 -0.007 0.011 -0.000 -0.013 0.022 -0.001
-0.005 -0.007 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1193.51102 2156.11182 1284.91759 10.96634 -215.59317 -231.21010
Hartree 1758.47002 2755.80160 2038.06372 -10.71603 -188.90937 -193.53521
E(xc) -215.71737 -215.47231 -215.58034 0.25113 -0.02885 0.00683
Local -3509.90229 -5481.52124 -3895.91017 0.61088 406.15338 423.04746
n-local -87.85134 -93.86172 -95.52940 -1.82826 -1.61873 -1.83619
augment 13.56831 15.39750 15.63059 0.43112 0.26446 0.44208
Kinetic 844.01057 859.43159 864.22382 0.19186 -0.36224 3.03233
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9669209 -3.1686169 -3.2400429 -0.0929712 -0.0945202 -0.0527928
in kB -0.3961278 -0.4230572 -0.4325936 -0.0124130 -0.0126198 -0.0070486
external PRESSURE = -0.4172595 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
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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 -.256E+02 0.496E+02 0.107E+02 0.268E+02 -.518E+02 -.377E-01 -.123E+01 0.209E+01 -.919E-03 0.267E-02 -.121E-02
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-----------------------------------------------------------------------------------------------
0.678E+01 0.620E+01 0.259E+02 0.426E-13 0.568E-13 -.114E-12 -.678E+01 -.622E+01 -.259E+02 -.122E-01 0.356E-01 -.296E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23926 10.38641 10.27277 -0.016991 0.021035 -0.062044
6.45633 11.38949 8.71697 -0.050734 -0.115883 0.005209
6.96874 12.62752 8.75665 0.021395 0.087297 -0.006400
5.13449 7.92839 10.64801 -0.003762 0.019878 0.009699
8.89086 9.81847 10.50350 -0.010631 0.002257 0.032528
3.96102 11.55024 11.11155 -0.004353 -0.003613 0.012860
6.15601 10.97203 7.74698 0.027618 0.022693 0.054594
7.10407 13.24288 7.86165 -0.011314 -0.015106 -0.019406
7.27646 13.08958 9.70112 0.008832 -0.000680 -0.020673
5.92593 7.17101 10.76764 0.009213 -0.000951 -0.012774
4.87304 8.32086 11.64484 -0.008222 -0.003643 0.013895
4.24526 7.44707 10.21446 0.012816 -0.008147 -0.012911
9.09362 8.75203 10.69282 0.003414 -0.009595 0.001823
8.90798 9.99393 9.41394 -0.005358 0.014304 0.016498
9.68903 10.41878 10.96620 0.020356 -0.025419 -0.012285
3.25912 10.70842 11.23832 -0.006649 0.008650 -0.017785
3.68771 12.34561 11.81927 -0.003135 0.004983 0.022878
3.85970 11.94685 10.08585 -0.003569 -0.008757 0.016037
5.56383 8.96556 9.76277 0.017421 0.030970 0.013312
7.65052 10.19562 11.09735 -0.023547 0.004972 -0.018083
5.29881 11.14459 11.39832 0.027201 -0.025243 -0.016973
-----------------------------------------------------------------------------------
total drift: -0.003989 0.013926 -0.018564
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5257121108 eV
energy without entropy= -116.5374391246 energy(sigma->0) = -116.52962112
d Force = 0.2873249E-04[ 0.838E-05, 0.491E-04] d Energy = 0.3415979E-04-0.543E-05
d Force = 0.1222794E+00[ 0.122E+00, 0.122E+00] d Ewald = 0.1222794E+00-0.117E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 159( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4573688E-03 (-0.4141962E-02)
number of electron 54.0000008 magnetization 0.0000000
augmentation part 2.4813664 magnetization -0.0000000
free energy = -0.116526164559E+03 energy without entropy= -0.116537879149E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 159( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3349884E-04 (-0.7457854E-04)
number of electron 54.0000008 magnetization 0.0000000
augmentation part 2.4813462 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3154
1.3154
free energy = -0.116526198058E+03 energy without entropy= -0.116537913061E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 159( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.5552367E-05 (-0.4175556E-05)
number of electron 54.0000008 magnetization 0.0000000
augmentation part 2.4813462 magnetization -0.0000000
free energy = -0.116526192506E+03 energy without entropy= -0.116537906552E+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 -93.7867 2 -58.4378 3 -58.8523 4 -59.5644 5 -59.5306
6 -59.5270 7 -41.9228 8 -42.0633 9 -42.0246 10 -41.8206
11 -41.8728 12 -41.8502 13 -41.7732 14 -41.8273 15 -41.7720
16 -41.7863 17 -41.8034 18 -41.8153 19 -80.3163 20 -80.2515
21 -80.2402
E-fermi : -6.0304 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
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2 -24.7971 1.00000
3 -24.7582 1.00000
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spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.7971 1.00000
3 -24.7582 1.00000
4 -18.8026 1.00000
5 -17.1102 1.00000
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51 0.7361 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
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pseudopotential strength for first ion, spin component: 2
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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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 1193.02724 2155.74675 1285.61303 10.73813 -215.62112 -231.53065
Hartree 1758.28780 2755.57519 2038.33000 -10.84540 -188.80907 -193.55048
E(xc) -215.71569 -215.47210 -215.58209 0.25043 -0.02822 0.00666
Local -3509.25100 -5480.98445 -3896.81780 0.93685 406.09850 423.34906
n-local -87.87582 -93.86549 -95.50860 -1.83202 -1.64385 -1.85446
augment 13.56981 15.39907 15.62961 0.43259 0.26624 0.44458
Kinetic 843.97084 859.43234 864.23932 0.22509 -0.33926 3.07585
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0426691 -3.2245598 -3.1523822 -0.0943216 -0.0767755 -0.0594326
in kB -0.4062413 -0.4305264 -0.4208896 -0.0125933 -0.0102507 -0.0079351
external PRESSURE = -0.4192191 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
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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
-----------------------------------------------------------------------------------------------
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-.448E+02 0.138E+01 0.672E+02 0.449E+02 -.488E+00 -.726E+02 -.163E+00 -.885E+00 0.548E+01 -.400E-03 0.846E-03 -.592E-03
-.791E+02 -.284E+02 -.272E+02 0.832E+02 0.315E+02 0.295E+02 -.409E+01 -.307E+01 -.237E+01 -.609E-03 0.176E-02 -.193E-02
0.771E+02 0.323E+02 -.157E+02 -.807E+02 -.366E+02 0.163E+02 0.356E+01 0.422E+01 -.643E+00 0.490E-03 0.445E-03 -.202E-02
0.438E+02 -.601E+02 -.482E+02 -.452E+02 0.642E+02 0.519E+02 0.141E+01 -.410E+01 -.365E+01 0.302E-03 0.129E-02 -.226E-02
0.457E+02 -.420E+02 0.537E+02 -.463E+02 0.440E+02 -.588E+02 0.561E+00 -.204E+01 0.514E+01 0.144E-02 -.598E-03 -.187E-02
0.708E+02 0.150E+03 0.210E+03 -.726E+02 -.149E+03 -.244E+03 0.182E+01 -.196E+00 0.343E+02 -.135E-01 0.657E-02 -.102E-01
-.140E+03 -.949E+01 -.212E+03 0.135E+03 0.166E+02 0.246E+03 0.517E+01 -.714E+01 -.337E+02 -.338E-02 -.232E-02 -.173E-01
0.290E+02 -.113E+03 -.236E+03 -.112E+02 0.118E+03 0.267E+03 -.178E+02 -.486E+01 -.308E+02 -.768E-02 0.200E-01 -.397E-02
-----------------------------------------------------------------------------------------------
0.671E+01 0.617E+01 0.260E+02 0.568E-13 0.000E+00 0.114E-12 -.667E+01 -.620E+01 -.259E+02 -.394E-01 0.449E-01 -.596E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23924 10.38782 10.27141 -0.002347 -0.023917 -0.016041
6.45641 11.38843 8.71637 -0.009846 -0.008915 0.035379
6.96889 12.62788 8.75563 -0.013562 0.014547 -0.049452
5.13475 7.92878 10.64743 0.008732 0.002642 0.012586
8.89054 9.81832 10.50509 -0.001152 -0.009029 -0.008120
3.96073 11.55036 11.11285 -0.002011 -0.008946 0.013844
6.15625 10.97244 7.74781 0.013459 -0.003128 0.004501
7.10386 13.24209 7.85962 -0.012315 -0.017653 -0.014397
7.27590 13.09052 9.69852 0.020736 0.013855 0.014029
5.92681 7.17137 10.76694 -0.000739 0.006125 -0.010551
4.87274 8.32075 11.64425 -0.008376 -0.003546 0.016011
4.24605 7.44669 10.21343 0.013367 -0.005407 -0.013209
9.09295 8.75115 10.69309 -0.002472 0.000945 0.003712
8.90810 9.99400 9.41462 -0.003707 0.010502 0.041454
9.69021 10.41721 10.96708 0.014778 -0.022449 -0.007225
3.25842 10.70863 11.23882 -0.001547 0.008433 -0.015908
3.68744 12.34503 11.82137 0.001295 0.004142 0.024263
3.85860 11.94776 10.08763 -0.002105 -0.006251 0.013626
5.56447 8.96577 9.76304 0.019028 0.047639 0.000476
7.65048 10.19632 11.09789 -0.041378 0.011934 -0.028408
5.29896 11.14402 11.39811 0.010161 -0.011522 -0.016570
-----------------------------------------------------------------------------------
total drift: -0.004944 0.016013 -0.015122
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5261925057 eV
energy without entropy= -116.5379065516 energy(sigma->0) = -116.53009719
d Force = 0.4837720E-03[ 0.245E-03, 0.722E-03] d Energy = 0.4803949E-03 0.338E-05
d Force = 0.1533870E+00[ 0.154E+00, 0.153E+00] d Ewald = 0.1533872E+00-0.250E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000480 1 .order -0.000484 -0.000722 -0.000245
(g-gl).g = 0.211E-02 g.g = 0.213E-02 gl.gl = 0.306E-02
g(Force) = 0.213E-02 g(Stress)= 0.000E+00 ortho = 0.106E-03
gamma = 0.68954
trial = 0.32752
opt step = 0.49585 (harmonic = 0.49585) maximal distance =0.00317955
next E = -116.526259 (d E = -0.00055)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 160( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4792983E-04 (-0.1067170E-02)
number of electron 54.0000008 magnetization 0.0000000
augmentation part 2.4813381 magnetization -0.0000000
free energy = -0.116526245988E+03 energy without entropy= -0.116537953499E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 160( 2) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.6186499E-05 (-0.1820097E-04)
number of electron 54.0000008 magnetization 0.0000000
augmentation part 2.4813307 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3479
1.3479
free energy = -0.116526252174E+03 energy without entropy= -0.116537960051E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 160( 3) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.2344778E-05 (-0.8906248E-06)
number of electron 54.0000008 magnetization 0.0000000
augmentation part 2.4813307 magnetization -0.0000000
free energy = -0.116526249830E+03 energy without entropy= -0.116537957431E+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 -93.7870 2 -58.4407 3 -58.8559 4 -59.5631 5 -59.5292
6 -59.5280 7 -41.9339 8 -42.0650 9 -42.0349 10 -41.8159
11 -41.8709 12 -41.8478 13 -41.7682 14 -41.8217 15 -41.7697
16 -41.7865 17 -41.8038 18 -41.8181 19 -80.3155 20 -80.2491
21 -80.2404
E-fermi : -6.0286 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 -25.4462 1.00000
2 -24.7960 1.00000
3 -24.7572 1.00000
4 -18.8048 1.00000
5 -17.1088 1.00000
6 -16.6949 1.00000
7 -16.4165 1.00000
8 -14.1656 1.00000
9 -12.9191 1.00000
10 -11.8272 1.00000
11 -11.5694 1.00000
12 -11.4186 1.00000
13 -10.8681 1.00000
14 -10.7995 1.00000
15 -10.6711 1.00000
16 -10.4938 1.00000
17 -10.4151 1.00000
18 -10.2320 1.00000
19 -9.6685 1.00000
20 -8.2890 1.00000
21 -7.7243 1.00000
22 -7.5045 1.00000
23 -6.9302 1.00000
24 -6.8187 1.00000
25 -6.7293 1.00000
26 -6.6206 1.00012
27 -6.1969 0.99988
28 -1.6399 -0.00000
29 -0.5281 0.00000
30 -0.1875 0.00000
31 -0.1378 0.00000
32 0.0476 0.00000
33 0.0973 0.00000
34 0.1060 0.00000
35 0.2450 0.00000
36 0.2863 0.00000
37 0.2954 0.00000
38 0.3525 0.00000
39 0.4548 0.00000
40 0.4554 0.00000
41 0.4656 0.00000
42 0.4790 0.00000
43 0.4991 0.00000
44 0.5195 0.00000
45 0.5542 0.00000
46 0.5880 0.00000
47 0.6564 0.00000
48 0.6687 0.00000
49 0.6844 0.00000
50 0.7136 0.00000
51 0.7377 0.00000
52 0.7893 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4462 1.00000
2 -24.7960 1.00000
3 -24.7572 1.00000
4 -18.8048 1.00000
5 -17.1088 1.00000
6 -16.6949 1.00000
7 -16.4165 1.00000
8 -14.1656 1.00000
9 -12.9191 1.00000
10 -11.8272 1.00000
11 -11.5694 1.00000
12 -11.4186 1.00000
13 -10.8681 1.00000
14 -10.7995 1.00000
15 -10.6711 1.00000
16 -10.4938 1.00000
17 -10.4151 1.00000
18 -10.2320 1.00000
19 -9.6685 1.00000
20 -8.2890 1.00000
21 -7.7243 1.00000
22 -7.5045 1.00000
23 -6.9302 1.00000
24 -6.8187 1.00000
25 -6.7293 1.00000
26 -6.6206 1.00012
27 -6.1969 0.99988
28 -1.6399 -0.00000
29 -0.5281 0.00000
30 -0.1875 0.00000
31 -0.1378 0.00000
32 0.0475 0.00000
33 0.0973 0.00000
34 0.1060 0.00000
35 0.2450 0.00000
36 0.2863 0.00000
37 0.2953 0.00000
38 0.3525 0.00000
39 0.4547 0.00000
40 0.4554 0.00000
41 0.4656 0.00000
42 0.4790 0.00000
43 0.4990 0.00000
44 0.5195 0.00000
45 0.5541 0.00000
46 0.5880 0.00000
47 0.6563 0.00000
48 0.6687 0.00000
49 0.6844 0.00000
50 0.7136 0.00000
51 0.7377 0.00000
52 0.7893 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.639 27.407 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.407 38.253 -0.006 0.011 -0.000 -0.012 0.021 -0.001
-0.005 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.001
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.001 8.124
-0.009 -0.012 8.122 0.004 -0.000 15.162 0.007 -0.001
0.015 0.021 0.004 8.123 0.001 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.001 8.124 -0.001 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.639 27.407 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.407 38.253 -0.006 0.011 -0.000 -0.012 0.021 -0.001
-0.005 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.001
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.001 8.124
-0.009 -0.012 8.122 0.004 -0.000 15.162 0.007 -0.001
0.015 0.021 0.004 8.123 0.001 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.001 8.124 -0.001 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.518 -5.934 -0.653 1.192 -0.126 0.280 -0.503 0.056
-5.934 3.247 0.485 -0.881 0.090 -0.191 0.341 -0.038
-0.653 0.485 5.207 0.592 0.034 -1.630 -0.301 -0.011
1.192 -0.881 0.592 5.327 0.246 -0.301 -1.662 -0.122
-0.126 0.090 0.034 0.246 5.565 -0.011 -0.122 -1.793
0.280 -0.191 -1.630 -0.301 -0.011 0.534 0.131 0.003
-0.503 0.341 -0.301 -1.662 -0.122 0.131 0.541 0.052
0.056 -0.038 -0.011 -0.122 -1.793 0.003 0.052 0.604
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
------------------------ 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 1192.77772 2155.55881 1285.97101 10.62113 -215.63565 -231.69527
Hartree 1758.19207 2755.46019 2038.47489 -10.90800 -188.75870 -193.55687
E(xc) -215.71444 -215.47162 -215.58254 0.25009 -0.02788 0.00660
Local -3508.91166 -5480.71329 -3897.28848 1.09782 406.07267 423.50222
n-local -87.88906 -93.86992 -95.49887 -1.83408 -1.65508 -1.86325
augment 13.57082 15.40005 15.62931 0.43329 0.26719 0.44575
Kinetic 843.95537 859.43439 864.24818 0.24024 -0.32705 3.09725
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0750167 -3.2572483 -3.1023585 -0.0995043 -0.0644916 -0.0635619
in kB -0.4105602 -0.4348908 -0.4142107 -0.0132853 -0.0086106 -0.0084865
external PRESSURE = -0.4198872 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
-----------------------------------------------------------------------------------------------
-.108E+02 -.259E+02 0.499E+02 0.108E+02 0.271E+02 -.521E+02 0.166E-01 -.128E+01 0.216E+01 -.244E-02 0.572E-02 -.490E-02
0.162E+02 -.457E+01 0.150E+03 -.170E+02 0.205E+01 -.148E+03 0.790E+00 0.256E+01 -.190E+01 -.240E-02 0.379E-02 0.382E-03
-.672E+02 -.189E+03 0.819E+02 0.674E+02 0.189E+03 -.821E+02 -.178E+00 -.426E+00 0.128E+00 -.382E-02 -.271E-02 0.155E-02
0.884E+02 0.211E+03 -.744E+02 -.904E+02 -.216E+03 0.782E+02 0.202E+01 0.494E+01 -.383E+01 -.277E-02 0.127E-02 -.641E-03
-.235E+03 0.587E+02 0.268E+02 0.241E+03 -.604E+02 -.293E+02 -.597E+01 0.171E+01 0.246E+01 0.879E-04 0.348E-02 -.547E-02
0.221E+03 -.990E+02 -.278E+02 -.228E+03 0.101E+03 0.268E+02 0.616E+01 -.202E+01 0.101E+01 0.138E-02 0.204E-02 -.592E-02
0.170E+02 0.156E+02 0.825E+02 -.185E+02 -.177E+02 -.874E+02 0.155E+01 0.215E+01 0.495E+01 -.528E-03 0.573E-03 -.746E-04
-.146E+02 -.536E+02 0.594E+02 0.153E+02 0.568E+02 -.640E+02 -.694E+00 -.317E+01 0.465E+01 -.333E-03 0.482E-03 0.333E-03
-.291E+02 -.607E+02 -.347E+02 0.307E+02 0.631E+02 0.396E+02 -.160E+01 -.242E+01 -.493E+01 -.396E-03 0.952E-05 0.961E-03
-.335E+02 0.768E+02 -.149E+02 0.375E+02 -.806E+02 0.155E+02 -.400E+01 0.385E+01 -.614E+00 -.681E-03 -.884E-04 0.116E-04
0.324E+02 0.183E+02 -.721E+02 -.338E+02 -.163E+02 0.772E+02 0.134E+01 -.194E+01 -.508E+01 -.564E-03 0.259E-03 -.864E-04
0.650E+02 0.563E+02 0.192E+02 -.696E+02 -.588E+02 -.214E+02 0.455E+01 0.248E+01 0.222E+01 -.678E-03 0.445E-03 0.610E-04
-.469E+02 0.712E+02 -.102E+02 0.479E+02 -.766E+02 0.112E+02 -.104E+01 0.540E+01 -.952E+00 0.385E-03 0.469E-03 -.824E-03
-.448E+02 0.138E+01 0.672E+02 0.450E+02 -.492E+00 -.726E+02 -.164E+00 -.883E+00 0.548E+01 -.422E-03 0.740E-03 -.683E-03
-.791E+02 -.284E+02 -.271E+02 0.832E+02 0.314E+02 0.295E+02 -.409E+01 -.306E+01 -.237E+01 -.259E-03 0.114E-02 -.980E-03
0.771E+02 0.323E+02 -.156E+02 -.807E+02 -.365E+02 0.163E+02 0.356E+01 0.422E+01 -.641E+00 0.211E-03 0.580E-03 -.112E-02
0.438E+02 -.601E+02 -.483E+02 -.452E+02 0.642E+02 0.520E+02 0.141E+01 -.410E+01 -.365E+01 0.146E-03 0.715E-03 -.134E-02
0.458E+02 -.420E+02 0.536E+02 -.463E+02 0.441E+02 -.588E+02 0.564E+00 -.204E+01 0.514E+01 0.774E-03 -.101E-03 -.107E-02
0.707E+02 0.150E+03 0.210E+03 -.725E+02 -.149E+03 -.244E+03 0.179E+01 -.201E+00 0.343E+02 -.691E-02 0.605E-02 -.669E-02
-.140E+03 -.961E+01 -.213E+03 0.135E+03 0.168E+02 0.246E+03 0.521E+01 -.714E+01 -.337E+02 -.267E-02 0.203E-02 -.947E-02
0.291E+02 -.113E+03 -.236E+03 -.113E+02 0.118E+03 0.267E+03 -.178E+02 -.482E+01 -.308E+02 -.499E-02 0.115E-01 -.399E-02
-----------------------------------------------------------------------------------------------
0.665E+01 0.616E+01 0.260E+02 0.426E-13 0.000E+00 -.171E-12 -.662E+01 -.618E+01 -.260E+02 -.269E-01 0.384E-01 -.400E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23923 10.38855 10.27071 0.006575 -0.047782 0.007359
6.45645 11.38788 8.71606 0.011323 0.045266 0.050556
6.96897 12.62806 8.75510 -0.032036 -0.024077 -0.071589
5.13489 7.92899 10.64713 0.014983 -0.005617 0.013875
8.89037 9.81824 10.50590 0.004190 -0.015972 -0.027676
3.96058 11.55042 11.11352 -0.001019 -0.013488 0.014721
6.15637 10.97265 7.74824 0.005845 -0.016623 -0.022030
7.10375 13.24168 7.85858 -0.012842 -0.018234 -0.012851
7.27561 13.09101 9.69718 0.027099 0.021835 0.032806
5.92726 7.17156 10.76659 -0.006372 0.010634 -0.009764
4.87259 8.32070 11.64394 -0.008453 -0.003212 0.016481
4.24645 7.44650 10.21290 0.013888 -0.003434 -0.013595
9.09261 8.75069 10.69322 -0.005687 0.006836 0.004606
8.90815 9.99403 9.41496 -0.002981 0.008574 0.054987
9.69082 10.41640 10.96753 0.011592 -0.020871 -0.004868
3.25806 10.70873 11.23908 0.000784 0.008582 -0.015018
3.68731 12.34473 11.82245 0.003328 0.004240 0.024843
3.85804 11.94823 10.08854 -0.001596 -0.004906 0.012481
5.56480 8.96588 9.76317 0.021079 0.056001 -0.007241
7.65046 10.19669 11.09817 -0.051130 0.016817 -0.031526
5.29904 11.14372 11.39800 0.001429 -0.004569 -0.016556
-----------------------------------------------------------------------------------
total drift: -0.001283 0.013027 -0.010686
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5262498296 eV
energy without entropy= -116.5379574311 energy(sigma->0) = -116.53015236
d Force = 0.6408960E-04[ 0.214E-05, 0.126E-03] d Energy = 0.5732391E-04 0.677E-05
d Force = 0.7949163E-01[ 0.797E-01, 0.793E-01] d Ewald = 0.7949166E-01-0.315E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 161( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3621953E-03 (-0.5796207E-02)
number of electron 54.0000011 magnetization 0.0000000
augmentation part 2.4814159 magnetization -0.0000000
free energy = -0.116526614370E+03 energy without entropy= -0.116538318306E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 161( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7408731E-04 (-0.1065170E-03)
number of electron 54.0000011 magnetization 0.0000000
augmentation part 2.4814930 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0170
1.0170
free energy = -0.116526688457E+03 energy without entropy= -0.116538394514E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 161( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.6900967E-05 (-0.3013579E-05)
number of electron 54.0000011 magnetization 0.0000000
augmentation part 2.4814930 magnetization -0.0000000
free energy = -0.116526681556E+03 energy without entropy= -0.116538387396E+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 -93.7836 2 -58.4410 3 -58.8585 4 -59.5645 5 -59.5284
6 -59.5279 7 -41.9352 8 -42.0761 9 -42.0236 10 -41.8169
11 -41.8694 12 -41.8450 13 -41.7679 14 -41.8233 15 -41.7672
16 -41.7897 17 -41.8028 18 -41.8159 19 -80.3177 20 -80.2463
21 -80.2369
E-fermi : -6.0283 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 -25.4452 1.00000
2 -24.7929 1.00000
3 -24.7528 1.00000
4 -18.8094 1.00000
5 -17.1101 1.00000
6 -16.6973 1.00000
7 -16.4169 1.00000
8 -14.1679 1.00000
9 -12.9182 1.00000
10 -11.8282 1.00000
11 -11.5667 1.00000
12 -11.4206 1.00000
13 -10.8690 1.00000
14 -10.7987 1.00000
15 -10.6683 1.00000
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18 -10.2302 1.00000
19 -9.6667 1.00000
20 -8.2907 1.00000
21 -7.7270 1.00000
22 -7.5062 1.00000
23 -6.9333 1.00000
24 -6.8192 1.00000
25 -6.7298 1.00000
26 -6.6209 1.00011
27 -6.1966 0.99988
28 -1.6420 -0.00000
29 -0.5297 0.00000
30 -0.1894 0.00000
31 -0.1407 0.00000
32 0.0465 0.00000
33 0.0946 0.00000
34 0.1057 0.00000
35 0.2477 0.00000
36 0.2884 0.00000
37 0.2950 0.00000
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42 0.4794 0.00000
43 0.4983 0.00000
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45 0.5569 0.00000
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47 0.6579 0.00000
48 0.6703 0.00000
49 0.6861 0.00000
50 0.7146 0.00000
51 0.7400 0.00000
52 0.7883 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4452 1.00000
2 -24.7929 1.00000
3 -24.7528 1.00000
4 -18.8094 1.00000
5 -17.1101 1.00000
6 -16.6973 1.00000
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8 -14.1679 1.00000
9 -12.9182 1.00000
10 -11.8282 1.00000
11 -11.5667 1.00000
12 -11.4206 1.00000
13 -10.8690 1.00000
14 -10.7987 1.00000
15 -10.6683 1.00000
16 -10.4912 1.00000
17 -10.4143 1.00000
18 -10.2302 1.00000
19 -9.6667 1.00000
20 -8.2907 1.00000
21 -7.7270 1.00000
22 -7.5062 1.00000
23 -6.9333 1.00000
24 -6.8192 1.00000
25 -6.7298 1.00000
26 -6.6209 1.00011
27 -6.1966 0.99988
28 -1.6420 -0.00000
29 -0.5297 0.00000
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31 -0.1407 0.00000
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48 0.6703 0.00000
49 0.6860 0.00000
50 0.7145 0.00000
51 0.7399 0.00000
52 0.7882 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.639 27.407 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.407 38.253 -0.006 0.011 -0.000 -0.012 0.021 -0.001
-0.005 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.009 -0.012 8.122 0.004 -0.000 15.163 0.007 -0.000
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.639 27.407 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.407 38.253 -0.006 0.011 -0.000 -0.012 0.021 -0.001
-0.005 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.009 -0.012 8.122 0.004 -0.000 15.163 0.007 -0.000
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.545 -5.950 -0.663 1.187 -0.129 0.284 -0.502 0.057
-5.950 3.256 0.491 -0.878 0.092 -0.194 0.340 -0.039
-0.663 0.491 5.222 0.591 0.041 -1.636 -0.301 -0.014
1.187 -0.878 0.591 5.340 0.248 -0.300 -1.667 -0.122
-0.129 0.092 0.041 0.248 5.570 -0.014 -0.123 -1.794
0.284 -0.194 -1.636 -0.300 -0.014 0.536 0.131 0.004
-0.502 0.340 -0.301 -1.667 -0.123 0.131 0.542 0.052
0.057 -0.039 -0.014 -0.122 -1.794 0.004 0.052 0.605
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
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0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
------------------------ 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 1192.68316 2155.77527 1286.30148 10.44703 -215.85535 -231.94163
Hartree 1758.26714 2755.48708 2038.90975 -11.13362 -188.78552 -193.72144
E(xc) -215.71910 -215.47714 -215.58900 0.24891 -0.02761 0.00589
Local -3508.90762 -5480.92717 -3898.09191 1.49415 406.28537 423.89324
n-local -87.87942 -93.83983 -95.48421 -1.82177 -1.66768 -1.86436
augment 13.57041 15.39827 15.63252 0.43343 0.26842 0.44669
Kinetic 843.94551 859.43735 864.33289 0.25924 -0.29003 3.13855
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0957769 -3.2020095 -3.0443367 -0.0726281 -0.0724153 -0.0430521
in kB -0.4133320 -0.4275156 -0.4064639 -0.0096969 -0.0096685 -0.0057481
external PRESSURE = -0.4157705 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
-----------------------------------------------------------------------------------------------
-.108E+02 -.261E+02 0.501E+02 0.108E+02 0.273E+02 -.522E+02 0.167E-01 -.124E+01 0.218E+01 -.289E-02 0.274E-02 -.644E-02
0.161E+02 -.461E+01 0.149E+03 -.169E+02 0.209E+01 -.148E+03 0.785E+00 0.257E+01 -.193E+01 -.377E-02 -.180E-02 -.216E-02
-.672E+02 -.189E+03 0.820E+02 0.673E+02 0.189E+03 -.822E+02 -.168E+00 -.418E+00 0.158E+00 0.133E-02 0.118E-02 0.119E-01
0.885E+02 0.211E+03 -.743E+02 -.905E+02 -.216E+03 0.781E+02 0.202E+01 0.495E+01 -.384E+01 -.784E-02 -.384E-02 0.180E-02
-.234E+03 0.588E+02 0.264E+02 0.240E+03 -.605E+02 -.289E+02 -.597E+01 0.172E+01 0.246E+01 0.441E-02 0.356E-02 -.590E-02
0.221E+03 -.990E+02 -.281E+02 -.228E+03 0.101E+03 0.271E+02 0.616E+01 -.202E+01 0.992E+00 0.165E-02 0.170E-02 -.112E-01
0.170E+02 0.156E+02 0.825E+02 -.186E+02 -.177E+02 -.875E+02 0.155E+01 0.215E+01 0.495E+01 -.842E-03 -.298E-03 -.675E-03
-.146E+02 -.536E+02 0.594E+02 0.153E+02 0.567E+02 -.641E+02 -.697E+00 -.317E+01 0.466E+01 0.739E-03 0.234E-02 0.455E-03
-.291E+02 -.607E+02 -.346E+02 0.307E+02 0.631E+02 0.395E+02 -.159E+01 -.242E+01 -.492E+01 -.102E-03 -.856E-03 0.123E-02
-.335E+02 0.768E+02 -.149E+02 0.375E+02 -.806E+02 0.155E+02 -.400E+01 0.385E+01 -.611E+00 -.200E-02 -.808E-03 0.648E-03
0.324E+02 0.183E+02 -.721E+02 -.338E+02 -.164E+02 0.772E+02 0.135E+01 -.193E+01 -.508E+01 -.786E-03 -.181E-02 -.109E-02
0.650E+02 0.564E+02 0.193E+02 -.695E+02 -.588E+02 -.215E+02 0.454E+01 0.248E+01 0.222E+01 -.335E-03 0.398E-03 0.157E-02
-.469E+02 0.712E+02 -.102E+02 0.479E+02 -.766E+02 0.112E+02 -.104E+01 0.540E+01 -.948E+00 0.124E-02 0.296E-03 -.159E-02
-.448E+02 0.135E+01 0.672E+02 0.450E+02 -.450E+00 -.726E+02 -.165E+00 -.889E+00 0.548E+01 0.673E-03 0.254E-03 -.187E-02
-.791E+02 -.283E+02 -.271E+02 0.832E+02 0.313E+02 0.295E+02 -.410E+01 -.305E+01 -.236E+01 -.403E-03 0.137E-02 -.209E-02
0.771E+02 0.323E+02 -.156E+02 -.807E+02 -.366E+02 0.162E+02 0.357E+01 0.422E+01 -.634E+00 -.184E-03 -.895E-03 -.206E-02
0.437E+02 -.600E+02 -.483E+02 -.451E+02 0.641E+02 0.520E+02 0.141E+01 -.409E+01 -.365E+01 -.158E-03 0.142E-02 -.251E-02
0.458E+02 -.421E+02 0.536E+02 -.463E+02 0.441E+02 -.587E+02 0.567E+00 -.205E+01 0.514E+01 0.757E-03 -.747E-03 -.221E-02
0.708E+02 0.150E+03 0.210E+03 -.726E+02 -.150E+03 -.244E+03 0.180E+01 -.156E+00 0.343E+02 -.299E-01 -.373E-01 -.901E-02
-.140E+03 -.982E+01 -.213E+03 0.135E+03 0.170E+02 0.246E+03 0.523E+01 -.717E+01 -.337E+02 0.326E-01 -.199E-01 -.261E-02
0.293E+02 -.113E+03 -.236E+03 -.114E+02 0.117E+03 0.267E+03 -.179E+02 -.477E+01 -.308E+02 -.139E-01 0.175E-01 0.614E-02
-----------------------------------------------------------------------------------------------
0.663E+01 0.609E+01 0.259E+02 -.426E-13 0.142E-13 0.114E-12 -.662E+01 -.604E+01 -.259E+02 -.196E-01 -.355E-01 -.277E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23933 10.38900 10.26960 0.006212 -0.038843 0.043663
6.45672 11.38770 8.71639 0.008782 0.054357 0.017052
6.96854 12.62796 8.75292 -0.016033 -0.008367 -0.012746
5.13539 7.92925 10.64684 0.012165 0.001440 0.001582
8.89015 9.81783 10.50687 -0.002137 -0.014230 -0.016408
3.96029 11.55029 11.11496 0.007418 -0.001414 0.009621
6.15669 10.97274 7.74862 0.002622 -0.025452 -0.026440
7.10334 13.24064 7.85650 -0.013136 -0.011259 -0.029181
7.27557 13.09225 9.69538 0.019558 0.011655 0.005904
5.92795 7.17207 10.76578 -0.003604 0.011259 -0.006969
4.87217 8.32055 11.64368 -0.005772 -0.003489 0.012771
4.24741 7.44609 10.21171 0.019147 0.003996 -0.012492
9.09190 8.75000 10.69355 -0.012596 0.008585 0.006116
8.90821 9.99424 9.41654 -0.001130 0.008551 0.040071
9.69210 10.41460 10.96826 -0.001223 -0.019471 -0.001351
3.25743 10.70907 11.23928 -0.000742 -0.000213 -0.009603
3.68712 12.34428 11.82481 0.009278 -0.004106 0.019683
3.85700 11.94898 10.09039 -0.001156 -0.001916 0.012286
5.56575 8.96704 9.76329 0.000940 0.014542 -0.012210
7.64954 10.19763 11.09812 -0.013431 0.009758 -0.029291
5.29920 11.14312 11.39752 -0.015161 0.004615 -0.012058
-----------------------------------------------------------------------------------
total drift: -0.001039 0.010646 -0.005922
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5266815561 eV
energy without entropy= -116.5383873965 energy(sigma->0) = -116.53058350
d Force = 0.4391262E-03[ 0.296E-03, 0.583E-03] d Energy = 0.4317264E-03 0.740E-05
d Force =-0.4524001E+00[-0.451E+00,-0.453E+00] d Ewald =-0.4523999E+00-0.240E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000432 1 .order -0.000439 -0.000583 -0.000296
(g-gl).g = 0.177E-02 g.g = 0.160E-02 gl.gl = 0.213E-02
g(Force) = 0.160E-02 g(Stress)= 0.000E+00 ortho = 0.127E-04
gamma = 0.82911
trial = 0.36118
opt step = 0.73327 (harmonic = 0.73327) maximal distance =0.00477725
next E = -116.526841 (d E = -0.00059)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 162( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7856041E-04 (-0.6054904E-02)
number of electron 54.0000013 magnetization 0.0000000
augmentation part 2.4815181 magnetization -0.0000000
free energy = -0.116526767017E+03 energy without entropy= -0.116538469041E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 162( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6771090E-04 (-0.1043347E-03)
number of electron 54.0000013 magnetization 0.0000000
augmentation part 2.4815829 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0704
1.0704
free energy = -0.116526834728E+03 energy without entropy= -0.116538539380E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 162( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.5413287E-05 (-0.3310603E-05)
number of electron 54.0000013 magnetization 0.0000000
augmentation part 2.4815829 magnetization -0.0000000
free energy = -0.116526829315E+03 energy without entropy= -0.116538534101E+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 -93.7774 2 -58.4393 3 -58.8599 4 -59.5672 5 -59.5277
6 -59.5267 7 -41.9358 8 -42.0840 9 -42.0137 10 -41.8194
11 -41.8700 12 -41.8443 13 -41.7675 14 -41.8265 15 -41.7653
16 -41.7913 17 -41.7995 18 -41.8141 19 -80.3189 20 -80.2429
21 -80.2321
E-fermi : -6.0273 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 -25.4432 1.00000
2 -24.7895 1.00000
3 -24.7471 1.00000
4 -18.8126 1.00000
5 -17.1108 1.00000
6 -16.7000 1.00000
7 -16.4165 1.00000
8 -14.1697 1.00000
9 -12.9168 1.00000
10 -11.8289 1.00000
11 -11.5633 1.00000
12 -11.4217 1.00000
13 -10.8697 1.00000
14 -10.7980 1.00000
15 -10.6650 1.00000
16 -10.4889 1.00000
17 -10.4130 1.00000
18 -10.2276 1.00000
19 -9.6641 1.00000
20 -8.2917 1.00000
21 -7.7295 1.00000
22 -7.5074 1.00000
23 -6.9355 1.00000
24 -6.8190 1.00000
25 -6.7299 1.00000
26 -6.6203 1.00011
27 -6.1956 0.99988
28 -1.6433 -0.00000
29 -0.5322 0.00000
30 -0.1930 0.00000
31 -0.1446 0.00000
32 0.0452 0.00000
33 0.0928 0.00000
34 0.1056 0.00000
35 0.2500 0.00000
36 0.2914 0.00000
37 0.2952 0.00000
38 0.3497 0.00000
39 0.4573 0.00000
40 0.4598 0.00000
41 0.4637 0.00000
42 0.4795 0.00000
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44 0.5176 0.00000
45 0.5603 0.00000
46 0.5923 0.00000
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48 0.6713 0.00000
49 0.6887 0.00000
50 0.7161 0.00000
51 0.7445 0.00000
52 0.7876 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4432 1.00000
2 -24.7895 1.00000
3 -24.7471 1.00000
4 -18.8126 1.00000
5 -17.1108 1.00000
6 -16.7000 1.00000
7 -16.4165 1.00000
8 -14.1697 1.00000
9 -12.9168 1.00000
10 -11.8289 1.00000
11 -11.5633 1.00000
12 -11.4217 1.00000
13 -10.8697 1.00000
14 -10.7980 1.00000
15 -10.6650 1.00000
16 -10.4889 1.00000
17 -10.4130 1.00000
18 -10.2276 1.00000
19 -9.6641 1.00000
20 -8.2917 1.00000
21 -7.7295 1.00000
22 -7.5074 1.00000
23 -6.9355 1.00000
24 -6.8190 1.00000
25 -6.7299 1.00000
26 -6.6203 1.00011
27 -6.1956 0.99988
28 -1.6433 -0.00000
29 -0.5323 0.00000
30 -0.1930 0.00000
31 -0.1446 0.00000
32 0.0451 0.00000
33 0.0928 0.00000
34 0.1056 0.00000
35 0.2500 0.00000
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47 0.6598 0.00000
48 0.6712 0.00000
49 0.6886 0.00000
50 0.7160 0.00000
51 0.7445 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
19.638 27.406 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.000 -0.012 0.021 -0.001
-0.005 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.009 -0.012 8.122 0.004 -0.000 15.163 0.007 -0.000
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.000 -0.012 0.021 -0.001
-0.005 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.009 -0.012 8.122 0.004 -0.000 15.163 0.007 -0.000
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.577 -5.968 -0.673 1.183 -0.131 0.289 -0.500 0.058
-5.968 3.266 0.498 -0.875 0.094 -0.197 0.339 -0.039
-0.673 0.498 5.239 0.589 0.048 -1.642 -0.301 -0.016
1.183 -0.875 0.589 5.354 0.250 -0.300 -1.672 -0.123
-0.131 0.094 0.048 0.250 5.577 -0.017 -0.123 -1.797
0.289 -0.197 -1.642 -0.300 -0.017 0.539 0.131 0.005
-0.500 0.339 -0.301 -1.672 -0.123 0.131 0.544 0.052
0.058 -0.039 -0.016 -0.123 -1.797 0.005 0.052 0.606
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
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-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
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0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
------------------------ 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 1192.58171 2155.99635 1286.64571 10.26760 -216.08285 -232.19561
Hartree 1758.33146 2755.50079 2039.34011 -11.36226 -188.81308 -193.88962
E(xc) -215.72381 -215.48271 -215.59572 0.24780 -0.02739 0.00520
Local -3508.88883 -5481.13021 -3898.90830 1.90144 406.50320 424.29544
n-local -87.87554 -93.81413 -95.47583 -1.80797 -1.67759 -1.86740
augment 13.57003 15.39683 15.63561 0.43368 0.26975 0.44785
Kinetic 843.93022 859.43862 864.41058 0.27926 -0.25134 3.18215
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1306082 -3.1503220 -3.0036809 -0.0404449 -0.0793057 -0.0219948
in kB -0.4179825 -0.4206145 -0.4010358 -0.0054000 -0.0105885 -0.0029366
external PRESSURE = -0.4132109 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
-----------------------------------------------------------------------------------------------
-.108E+02 -.264E+02 0.503E+02 0.108E+02 0.276E+02 -.524E+02 0.165E-01 -.120E+01 0.219E+01 -.270E-02 0.738E-03 -.669E-02
0.160E+02 -.466E+01 0.149E+03 -.168E+02 0.214E+01 -.147E+03 0.780E+00 0.258E+01 -.197E+01 -.343E-02 -.322E-02 -.216E-02
-.671E+02 -.189E+03 0.822E+02 0.673E+02 0.189E+03 -.823E+02 -.159E+00 -.412E+00 0.189E+00 0.106E-02 -.569E-03 0.102E-01
0.885E+02 0.211E+03 -.742E+02 -.905E+02 -.216E+03 0.780E+02 0.202E+01 0.495E+01 -.385E+01 -.743E-02 -.525E-02 0.187E-02
-.234E+03 0.588E+02 0.261E+02 0.240E+03 -.605E+02 -.286E+02 -.596E+01 0.172E+01 0.246E+01 0.523E-02 0.189E-02 -.667E-02
0.221E+03 -.990E+02 -.284E+02 -.227E+03 0.101E+03 0.275E+02 0.615E+01 -.201E+01 0.976E+00 0.144E-02 0.307E-03 -.109E-01
0.170E+02 0.156E+02 0.825E+02 -.186E+02 -.177E+02 -.875E+02 0.155E+01 0.214E+01 0.495E+01 -.725E-03 -.512E-03 -.567E-03
-.146E+02 -.536E+02 0.595E+02 0.153E+02 0.567E+02 -.642E+02 -.699E+00 -.318E+01 0.467E+01 0.809E-03 0.228E-02 0.150E-03
-.290E+02 -.607E+02 -.345E+02 0.306E+02 0.631E+02 0.394E+02 -.159E+01 -.242E+01 -.490E+01 0.701E-04 -.890E-03 0.129E-02
-.335E+02 0.768E+02 -.148E+02 0.375E+02 -.806E+02 0.154E+02 -.400E+01 0.385E+01 -.608E+00 -.189E-02 -.109E-02 0.649E-03
0.325E+02 0.183E+02 -.721E+02 -.339E+02 -.164E+02 0.772E+02 0.135E+01 -.193E+01 -.508E+01 -.739E-03 -.210E-02 -.988E-03
0.649E+02 0.564E+02 0.193E+02 -.694E+02 -.589E+02 -.215E+02 0.454E+01 0.248E+01 0.222E+01 -.386E-03 0.669E-04 0.156E-02
-.468E+02 0.712E+02 -.102E+02 0.478E+02 -.766E+02 0.111E+02 -.104E+01 0.540E+01 -.943E+00 0.131E-02 0.748E-04 -.168E-02
-.449E+02 0.131E+01 0.672E+02 0.450E+02 -.407E+00 -.726E+02 -.167E+00 -.894E+00 0.549E+01 0.779E-03 -.101E-03 -.187E-02
-.791E+02 -.282E+02 -.271E+02 0.832E+02 0.312E+02 0.295E+02 -.411E+01 -.304E+01 -.235E+01 -.171E-03 0.109E-02 -.217E-02
0.771E+02 0.323E+02 -.155E+02 -.807E+02 -.366E+02 0.162E+02 0.357E+01 0.422E+01 -.627E+00 -.259E-03 -.128E-02 -.202E-02
0.437E+02 -.600E+02 -.484E+02 -.451E+02 0.640E+02 0.520E+02 0.141E+01 -.408E+01 -.365E+01 -.315E-03 0.134E-02 -.236E-02
0.458E+02 -.421E+02 0.535E+02 -.464E+02 0.442E+02 -.587E+02 0.571E+00 -.205E+01 0.514E+01 0.651E-03 -.973E-03 -.234E-02
0.709E+02 0.150E+03 0.210E+03 -.727E+02 -.150E+03 -.244E+03 0.180E+01 -.118E+00 0.342E+02 -.275E-01 -.362E-01 -.873E-02
-.140E+03 -.100E+02 -.213E+03 0.135E+03 0.173E+02 0.246E+03 0.526E+01 -.721E+01 -.337E+02 0.298E-01 -.215E-01 -.420E-02
0.295E+02 -.113E+03 -.236E+03 -.116E+02 0.117E+03 0.267E+03 -.179E+02 -.472E+01 -.307E+02 -.128E-01 0.139E-01 0.517E-02
-----------------------------------------------------------------------------------------------
0.662E+01 0.597E+01 0.259E+02 -.426E-13 0.426E-13 0.114E-12 -.661E+01 -.591E+01 -.259E+02 -.172E-01 -.520E-01 -.325E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23943 10.38948 10.26845 0.004501 -0.022073 0.077519
6.45700 11.38751 8.71673 0.005044 0.061494 -0.017960
6.96811 12.62786 8.75067 -0.000374 0.008000 0.047685
5.13590 7.92953 10.64655 0.009751 0.009124 -0.010406
8.88992 9.81740 10.50787 -0.007895 -0.011323 -0.005060
3.95999 11.55016 11.11644 0.016340 0.010682 0.005367
6.15702 10.97283 7.74900 -0.000494 -0.034648 -0.030618
7.10291 13.23957 7.85436 -0.013212 -0.003640 -0.046814
7.27553 13.09354 9.69352 0.011603 0.000371 -0.022240
5.92867 7.17260 10.76495 -0.001350 0.011985 -0.003593
4.87174 8.32039 11.64342 -0.002556 -0.004754 0.008117
4.24840 7.44567 10.21049 0.025830 0.011901 -0.010324
9.09118 8.74929 10.69388 -0.019465 0.009856 0.008203
8.90826 9.99446 9.41816 0.001199 0.008334 0.024437
9.69343 10.41275 10.96900 -0.014819 -0.018692 0.002493
3.25678 10.70942 11.23948 -0.002617 -0.009928 -0.003584
3.68692 12.34381 11.82723 0.015497 -0.013009 0.014831
3.85594 11.94974 10.09229 -0.000532 0.000716 0.012750
5.56673 8.96825 9.76341 -0.021071 -0.030071 -0.017976
7.64858 10.19859 11.09806 0.027289 0.001095 -0.025967
5.29936 11.14249 11.39702 -0.032667 0.014580 -0.006859
-----------------------------------------------------------------------------------
total drift: -0.003397 0.015262 -0.011135
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5268293151 eV
energy without entropy= -116.5385341009 energy(sigma->0) = -116.53073091
d Force = 0.1546467E-03[ 0.473E-05, 0.305E-03] d Energy = 0.1477590E-03 0.689E-05
d Force =-0.4638913E+00[-0.463E+00,-0.465E+00] d Ewald =-0.4638910E+00-0.296E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 163( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3737851E-03 (-0.4336611E-02)
number of electron 54.0000012 magnetization 0.0000000
augmentation part 2.4820971 magnetization 0.0000000
free energy = -0.116527208513E+03 energy without entropy= -0.116538921054E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 163( 2) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.3798448E-04 (-0.7302097E-04)
number of electron 54.0000012 magnetization 0.0000000
augmentation part 2.4824886 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3817
1.3817
free energy = -0.116527246498E+03 energy without entropy= -0.116538960226E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 163( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1613625E-05 (-0.4080927E-05)
number of electron 54.0000012 magnetization 0.0000000
augmentation part 2.4824886 magnetization 0.0000000
free energy = -0.116527244884E+03 energy without entropy= -0.116538958235E+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 -93.7749 2 -58.4355 3 -58.8525 4 -59.5676 5 -59.5274
6 -59.5263 7 -41.9258 8 -42.0708 9 -42.0164 10 -41.8223
11 -41.8685 12 -41.8448 13 -41.7716 14 -41.8348 15 -41.7647
16 -41.7861 17 -41.7973 18 -41.8137 19 -80.3206 20 -80.2455
21 -80.2330
E-fermi : -6.0286 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 -25.4484 1.00000
2 -24.7939 1.00000
3 -24.7530 1.00000
4 -18.8140 1.00000
5 -17.1140 1.00000
6 -16.7008 1.00000
7 -16.4186 1.00000
8 -14.1612 1.00000
9 -12.9188 1.00000
10 -11.8310 1.00000
11 -11.5681 1.00000
12 -11.4201 1.00000
13 -10.8693 1.00000
14 -10.7999 1.00000
15 -10.6665 1.00000
16 -10.4916 1.00000
17 -10.4130 1.00000
18 -10.2323 1.00000
19 -9.6649 1.00000
20 -8.2856 1.00000
21 -7.7294 1.00000
22 -7.5068 1.00000
23 -6.9365 1.00000
24 -6.8160 1.00000
25 -6.7298 1.00000
26 -6.6185 1.00012
27 -6.1969 0.99987
28 -1.6327 -0.00000
29 -0.5334 0.00000
30 -0.1946 0.00000
31 -0.1461 0.00000
32 0.0456 0.00000
33 0.0913 0.00000
34 0.1058 0.00000
35 0.2492 0.00000
36 0.2948 0.00000
37 0.2991 0.00000
38 0.3491 0.00000
39 0.4594 0.00000
40 0.4604 0.00000
41 0.4646 0.00000
42 0.4800 0.00000
43 0.4990 0.00000
44 0.5170 0.00000
45 0.5608 0.00000
46 0.5954 0.00000
47 0.6594 0.00000
48 0.6709 0.00000
49 0.6946 0.00000
50 0.7176 0.00000
51 0.7464 0.00000
52 0.7897 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4484 1.00000
2 -24.7939 1.00000
3 -24.7530 1.00000
4 -18.8140 1.00000
5 -17.1140 1.00000
6 -16.7008 1.00000
7 -16.4186 1.00000
8 -14.1612 1.00000
9 -12.9188 1.00000
10 -11.8310 1.00000
11 -11.5681 1.00000
12 -11.4201 1.00000
13 -10.8693 1.00000
14 -10.7999 1.00000
15 -10.6665 1.00000
16 -10.4916 1.00000
17 -10.4130 1.00000
18 -10.2323 1.00000
19 -9.6649 1.00000
20 -8.2856 1.00000
21 -7.7294 1.00000
22 -7.5068 1.00000
23 -6.9365 1.00000
24 -6.8160 1.00000
25 -6.7298 1.00000
26 -6.6185 1.00012
27 -6.1969 0.99987
28 -1.6327 -0.00000
29 -0.5334 0.00000
30 -0.1946 0.00000
31 -0.1461 0.00000
32 0.0456 0.00000
33 0.0913 0.00000
34 0.1058 0.00000
35 0.2491 0.00000
36 0.2947 0.00000
37 0.2991 0.00000
38 0.3491 0.00000
39 0.4594 0.00000
40 0.4604 0.00000
41 0.4646 0.00000
42 0.4799 0.00000
43 0.4989 0.00000
44 0.5170 0.00000
45 0.5607 0.00000
46 0.5953 0.00000
47 0.6593 0.00000
48 0.6708 0.00000
49 0.6945 0.00000
50 0.7176 0.00000
51 0.7463 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
19.638 27.406 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.000 -0.012 0.021 -0.001
-0.005 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.009 -0.012 8.122 0.004 -0.000 15.163 0.007 -0.000
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.000 -0.012 0.021 -0.001
-0.005 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.009 -0.012 8.122 0.004 -0.000 15.163 0.007 -0.000
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.596 -5.980 -0.676 1.192 -0.126 0.290 -0.504 0.056
-5.980 3.273 0.499 -0.880 0.091 -0.197 0.341 -0.038
-0.676 0.499 5.243 0.594 0.046 -1.644 -0.303 -0.015
1.192 -0.880 0.594 5.355 0.254 -0.302 -1.673 -0.125
-0.126 0.091 0.046 0.254 5.594 -0.016 -0.125 -1.804
0.290 -0.197 -1.644 -0.302 -0.016 0.539 0.132 0.005
-0.504 0.341 -0.303 -1.673 -0.125 0.132 0.545 0.053
0.056 -0.038 -0.015 -0.125 -1.804 0.005 0.053 0.608
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
------------------------ 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 1193.12592 2156.27388 1286.37110 9.74083 -215.80749 -232.32356
Hartree 1758.41527 2755.66643 2039.50516 -11.64891 -188.75708 -194.05623
E(xc) -215.73751 -215.49602 -215.60964 0.24737 -0.02743 0.00465
Local -3509.45763 -5481.51746 -3898.87753 2.69142 406.20831 424.59953
n-local -87.87441 -93.83346 -95.51806 -1.81468 -1.66033 -1.85908
augment 13.57044 15.39777 15.64425 0.43534 0.26795 0.44784
Kinetic 843.94372 859.50806 864.53038 0.32182 -0.29419 3.18718
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0700510 -3.0566413 -3.0101740 -0.0267957 -0.0702737 0.0003161
in kB -0.4098972 -0.4081068 -0.4019027 -0.0035776 -0.0093826 0.0000422
external PRESSURE = -0.4066356 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
-----------------------------------------------------------------------------------------------
-.108E+02 -.264E+02 0.503E+02 0.108E+02 0.276E+02 -.524E+02 -.462E-02 -.118E+01 0.216E+01 0.668E-03 -.149E-02 0.524E-02
0.161E+02 -.450E+01 0.149E+03 -.169E+02 0.193E+01 -.147E+03 0.763E+00 0.254E+01 -.198E+01 0.138E-02 -.226E-02 0.252E-02
-.671E+02 -.189E+03 0.823E+02 0.673E+02 0.190E+03 -.824E+02 -.151E+00 -.391E+00 0.167E+00 0.492E-02 0.470E-02 0.562E-02
0.885E+02 0.211E+03 -.742E+02 -.905E+02 -.216E+03 0.781E+02 0.201E+01 0.495E+01 -.385E+01 -.278E-02 -.277E-02 0.601E-02
-.234E+03 0.590E+02 0.259E+02 0.240E+03 -.607E+02 -.283E+02 -.596E+01 0.174E+01 0.246E+01 0.114E-02 0.165E-02 -.255E-03
0.221E+03 -.991E+02 -.287E+02 -.228E+03 0.101E+03 0.277E+02 0.615E+01 -.202E+01 0.964E+00 0.454E-02 -.270E-02 -.287E-02
0.170E+02 0.156E+02 0.824E+02 -.185E+02 -.178E+02 -.874E+02 0.154E+01 0.215E+01 0.494E+01 -.142E-03 -.489E-03 -.206E-03
-.146E+02 -.535E+02 0.595E+02 0.153E+02 0.566E+02 -.642E+02 -.695E+00 -.316E+01 0.466E+01 0.732E-03 0.301E-03 0.246E-02
-.291E+02 -.608E+02 -.345E+02 0.307E+02 0.632E+02 0.394E+02 -.159E+01 -.242E+01 -.490E+01 0.607E-05 -.125E-02 0.852E-03
-.336E+02 0.768E+02 -.148E+02 0.376E+02 -.807E+02 0.154E+02 -.401E+01 0.385E+01 -.606E+00 -.855E-03 -.485E-03 0.870E-03
0.325E+02 0.184E+02 -.720E+02 -.339E+02 -.165E+02 0.771E+02 0.136E+01 -.192E+01 -.507E+01 0.452E-03 -.826E-03 -.563E-03
0.649E+02 0.564E+02 0.194E+02 -.694E+02 -.589E+02 -.216E+02 0.453E+01 0.249E+01 0.223E+01 -.228E-03 -.227E-03 0.150E-02
-.468E+02 0.712E+02 -.102E+02 0.478E+02 -.766E+02 0.112E+02 -.104E+01 0.541E+01 -.943E+00 0.596E-03 0.445E-03 -.627E-03
-.449E+02 0.125E+01 0.672E+02 0.451E+02 -.337E+00 -.727E+02 -.169E+00 -.903E+00 0.550E+01 0.624E-03 -.329E-03 -.176E-03
-.792E+02 -.281E+02 -.271E+02 0.833E+02 0.311E+02 0.295E+02 -.411E+01 -.303E+01 -.235E+01 -.877E-03 0.629E-03 -.113E-02
0.772E+02 0.323E+02 -.155E+02 -.807E+02 -.365E+02 0.161E+02 0.357E+01 0.421E+01 -.618E+00 0.765E-03 -.788E-03 -.675E-03
0.437E+02 -.599E+02 -.485E+02 -.451E+02 0.640E+02 0.521E+02 0.141E+01 -.408E+01 -.365E+01 0.355E-03 0.686E-03 -.109E-02
0.458E+02 -.422E+02 0.535E+02 -.464E+02 0.442E+02 -.586E+02 0.577E+00 -.205E+01 0.514E+01 0.616E-03 -.814E-03 -.768E-03
0.709E+02 0.150E+03 0.210E+03 -.727E+02 -.150E+03 -.244E+03 0.180E+01 -.133E+00 0.342E+02 -.429E-02 -.114E-01 0.782E-02
-.140E+03 -.104E+02 -.212E+03 0.135E+03 0.176E+02 0.246E+03 0.525E+01 -.728E+01 -.336E+02 0.105E-01 -.164E-01 0.130E-01
0.294E+02 -.113E+03 -.236E+03 -.115E+02 0.117E+03 0.267E+03 -.179E+02 -.470E+01 -.307E+02 0.984E-02 0.579E-03 0.143E-01
-----------------------------------------------------------------------------------------------
0.666E+01 0.598E+01 0.257E+02 -.121E-12 0.000E+00 -.284E-12 -.669E+01 -.594E+01 -.258E+02 0.280E-01 -.332E-01 0.518E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23961 10.38943 10.26907 -0.006726 -0.001880 0.039330
6.45735 11.38864 8.71665 -0.031942 -0.028889 -0.024852
6.96772 12.62794 8.74969 0.024036 0.074278 0.009644
5.13656 7.92996 10.64606 -0.000550 0.008697 -0.004091
8.88955 9.81679 10.50864 -0.000439 -0.001360 0.010702
3.96007 11.55027 11.11786 -0.007337 0.005987 -0.000951
6.15730 10.97218 7.74870 0.006168 -0.021206 -0.007592
7.10226 13.23856 7.85149 -0.014895 -0.012868 -0.022560
7.27574 13.09467 9.69141 0.013255 0.006815 -0.012938
5.92927 7.17331 10.76415 0.005390 0.007805 0.000510
4.87131 8.32016 11.64335 0.001648 -0.006895 -0.004124
4.24982 7.44556 10.20920 0.022481 0.012649 -0.009015
9.09013 8.74888 10.69435 -0.022443 -0.001401 0.008958
8.90833 9.99483 9.42010 0.004106 0.008729 -0.006862
9.69428 10.41073 10.96971 -0.022019 -0.015725 0.006458
3.25616 10.70952 11.23959 0.003200 -0.005389 -0.000082
3.68708 12.34312 11.82967 0.016812 -0.013946 0.012905
3.85499 11.95043 10.09423 -0.000257 0.007708 0.007121
5.56715 8.96867 9.76313 -0.021456 -0.031076 -0.018490
7.64832 10.19947 11.09747 0.049031 -0.005778 0.002523
5.29882 11.14225 11.39644 -0.018063 0.013748 0.013406
-----------------------------------------------------------------------------------
total drift: 0.000092 0.006455 -0.005130
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5272448843 eV
energy without entropy= -116.5389582350 energy(sigma->0) = -116.53114933
d Force = 0.4067014E-03[ 0.235E-03, 0.578E-03] d Energy = 0.4155692E-03-0.887E-05
d Force =-0.5471052E+00[-0.546E+00,-0.548E+00] d Ewald =-0.5471054E+00 0.165E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000416 1 .order -0.000407 -0.000578 -0.000235
(g-gl).g = 0.120E-02 g.g = 0.132E-02 gl.gl = 0.160E-02
g(Force) = 0.132E-02 g(Stress)= 0.000E+00 ortho = 0.127E-04
gamma = 0.75064
trial = 0.43560
opt step = 0.73355 (harmonic = 0.73355) maximal distance =0.00411224
next E = -116.527316 (d E = -0.00049)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6921258E-04 (-0.2032844E-02)
number of electron 54.0000012 magnetization 0.0000000
augmentation part 2.4827149 magnetization 0.0000000
free energy = -0.116527315710E+03 energy without entropy= -0.116539035039E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 2) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.1667887E-04 (-0.3406297E-04)
number of electron 54.0000012 magnetization 0.0000000
augmentation part 2.4830185 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3941
1.3941
free energy = -0.116527332389E+03 energy without entropy= -0.116539052571E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1833099E-05 (-0.1780195E-05)
number of electron 54.0000012 magnetization 0.0000000
augmentation part 2.4830185 magnetization 0.0000000
free energy = -0.116527330556E+03 energy without entropy= -0.116539050549E+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 -93.7741 2 -58.4322 3 -58.8485 4 -59.5682 5 -59.5284
6 -59.5259 7 -41.9177 8 -42.0614 9 -42.0167 10 -41.8241
11 -41.8675 12 -41.8450 13 -41.7749 14 -41.8408 15 -41.7652
16 -41.7827 17 -41.7956 18 -41.8128 19 -80.3211 20 -80.2489
21 -80.2353
E-fermi : -6.0304 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 -25.4528 1.00000
2 -24.7975 1.00000
3 -24.7581 1.00000
4 -18.8142 1.00000
5 -17.1169 1.00000
6 -16.7016 1.00000
7 -16.4208 1.00000
8 -14.1552 1.00000
9 -12.9206 1.00000
10 -11.8327 1.00000
11 -11.5722 1.00000
12 -11.4192 1.00000
13 -10.8692 1.00000
14 -10.8014 1.00000
15 -10.6683 1.00000
16 -10.4941 1.00000
17 -10.4133 1.00000
18 -10.2365 1.00000
19 -9.6648 1.00000
20 -8.2817 1.00000
21 -7.7296 1.00000
22 -7.5071 1.00000
23 -6.9370 1.00000
24 -6.8146 1.00000
25 -6.7304 1.00000
26 -6.6181 1.00013
27 -6.1986 0.99986
28 -1.6252 -0.00000
29 -0.5329 0.00000
30 -0.1935 0.00000
31 -0.1445 0.00000
32 0.0472 0.00000
33 0.0910 0.00000
34 0.1055 0.00000
35 0.2468 0.00000
36 0.2977 0.00000
37 0.3000 0.00000
38 0.3501 0.00000
39 0.4571 0.00000
40 0.4642 0.00000
41 0.4652 0.00000
42 0.4797 0.00000
43 0.5007 0.00000
44 0.5151 0.00000
45 0.5568 0.00000
46 0.5949 0.00000
47 0.6531 0.00000
48 0.6715 0.00000
49 0.7018 0.00000
50 0.7188 0.00000
51 0.7417 0.00000
52 0.7932 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4528 1.00000
2 -24.7975 1.00000
3 -24.7581 1.00000
4 -18.8142 1.00000
5 -17.1169 1.00000
6 -16.7016 1.00000
7 -16.4208 1.00000
8 -14.1552 1.00000
9 -12.9206 1.00000
10 -11.8327 1.00000
11 -11.5722 1.00000
12 -11.4192 1.00000
13 -10.8692 1.00000
14 -10.8014 1.00000
15 -10.6683 1.00000
16 -10.4941 1.00000
17 -10.4133 1.00000
18 -10.2365 1.00000
19 -9.6648 1.00000
20 -8.2817 1.00000
21 -7.7296 1.00000
22 -7.5071 1.00000
23 -6.9370 1.00000
24 -6.8146 1.00000
25 -6.7304 1.00000
26 -6.6181 1.00013
27 -6.1986 0.99986
28 -1.6252 -0.00000
29 -0.5329 0.00000
30 -0.1935 0.00000
31 -0.1445 0.00000
32 0.0472 0.00000
33 0.0910 0.00000
34 0.1055 0.00000
35 0.2467 0.00000
36 0.2977 0.00000
37 0.2999 0.00000
38 0.3500 0.00000
39 0.4571 0.00000
40 0.4642 0.00000
41 0.4651 0.00000
42 0.4796 0.00000
43 0.5007 0.00000
44 0.5151 0.00000
45 0.5568 0.00000
46 0.5948 0.00000
47 0.6531 0.00000
48 0.6715 0.00000
49 0.7018 0.00000
50 0.7187 0.00000
51 0.7416 0.00000
52 0.7932 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.000 -0.012 0.021 -0.001
-0.005 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.009 -0.012 8.122 0.004 -0.000 15.163 0.007 -0.000
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.125 -0.000 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.000 -0.012 0.021 -0.001
-0.005 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.009 -0.012 8.122 0.004 -0.000 15.163 0.007 -0.000
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.125 -0.000 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.606 -5.986 -0.677 1.201 -0.122 0.290 -0.507 0.055
-5.986 3.277 0.500 -0.885 0.088 -0.198 0.343 -0.037
-0.677 0.500 5.244 0.598 0.044 -1.644 -0.304 -0.015
1.201 -0.885 0.598 5.355 0.257 -0.304 -1.673 -0.126
-0.122 0.088 0.044 0.257 5.606 -0.015 -0.126 -1.808
0.290 -0.198 -1.644 -0.304 -0.015 0.540 0.133 0.004
-0.507 0.343 -0.304 -1.673 -0.126 0.133 0.545 0.053
0.055 -0.037 -0.015 -0.126 -1.808 0.004 0.053 0.610
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1193.49683 2156.46426 1286.18295 9.38057 -215.61974 -232.41132
Hartree 1758.48505 2755.79373 2039.62143 -11.84560 -188.71720 -194.17210
E(xc) -215.74680 -215.50512 -215.61907 0.24704 -0.02747 0.00428
Local -3509.85565 -5481.79540 -3898.85810 3.23204 406.00516 424.81025
n-local -87.87572 -93.85114 -95.55175 -1.81921 -1.64961 -1.85580
augment 13.57071 15.39822 15.65015 0.43636 0.26668 0.44784
Kinetic 843.95712 859.56066 864.62087 0.35111 -0.32492 3.19102
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0243118 -2.9906419 -3.0093654 -0.0176986 -0.0670904 0.0141660
in kB -0.4037903 -0.3992949 -0.4017947 -0.0023630 -0.0089576 0.0018914
external PRESSURE = -0.4016266 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 -.265E+02 0.503E+02 0.107E+02 0.277E+02 -.524E+02 -.197E-01 -.117E+01 0.213E+01 0.992E-03 -.221E-02 0.521E-02
0.162E+02 -.439E+01 0.149E+03 -.170E+02 0.179E+01 -.147E+03 0.752E+00 0.252E+01 -.199E+01 0.148E-02 -.206E-02 0.292E-02
-.671E+02 -.189E+03 0.823E+02 0.673E+02 0.190E+03 -.825E+02 -.146E+00 -.377E+00 0.154E+00 0.389E-02 0.293E-02 0.506E-02
0.885E+02 0.211E+03 -.743E+02 -.905E+02 -.216E+03 0.781E+02 0.201E+01 0.495E+01 -.385E+01 -.112E-02 -.149E-02 0.431E-02
-.234E+03 0.591E+02 0.257E+02 0.240E+03 -.608E+02 -.282E+02 -.596E+01 0.175E+01 0.247E+01 0.107E-02 0.751E-03 0.926E-03
0.222E+03 -.992E+02 -.288E+02 -.228E+03 0.101E+03 0.278E+02 0.615E+01 -.203E+01 0.958E+00 0.355E-02 -.227E-02 -.105E-02
0.170E+02 0.157E+02 0.824E+02 -.185E+02 -.178E+02 -.873E+02 0.154E+01 0.215E+01 0.493E+01 -.775E-04 -.589E-03 -.139E-03
-.146E+02 -.534E+02 0.596E+02 0.152E+02 0.565E+02 -.642E+02 -.692E+00 -.314E+01 0.466E+01 0.616E-03 0.199E-03 0.180E-02
-.291E+02 -.608E+02 -.345E+02 0.307E+02 0.632E+02 0.394E+02 -.160E+01 -.243E+01 -.490E+01 0.111E-03 -.100E-02 0.930E-03
-.336E+02 0.768E+02 -.148E+02 0.376E+02 -.807E+02 0.154E+02 -.401E+01 0.385E+01 -.604E+00 -.413E-03 -.263E-03 0.691E-03
0.326E+02 0.184E+02 -.720E+02 -.339E+02 -.165E+02 0.771E+02 0.136E+01 -.192E+01 -.507E+01 0.528E-03 -.478E-03 -.249E-03
0.649E+02 0.565E+02 0.194E+02 -.694E+02 -.589E+02 -.216E+02 0.453E+01 0.249E+01 0.223E+01 -.468E-04 -.155E-03 0.108E-02
-.468E+02 0.712E+02 -.102E+02 0.478E+02 -.767E+02 0.112E+02 -.104E+01 0.541E+01 -.943E+00 0.460E-03 0.191E-03 -.233E-03
-.450E+02 0.121E+01 0.672E+02 0.451E+02 -.290E+00 -.727E+02 -.170E+00 -.910E+00 0.551E+01 0.576E-03 -.383E-03 0.530E-04
-.792E+02 -.280E+02 -.271E+02 0.833E+02 0.310E+02 0.295E+02 -.412E+01 -.302E+01 -.235E+01 -.576E-03 0.358E-03 -.572E-03
0.772E+02 0.323E+02 -.154E+02 -.807E+02 -.365E+02 0.161E+02 0.357E+01 0.421E+01 -.613E+00 0.687E-03 -.595E-03 -.297E-03
0.437E+02 -.599E+02 -.485E+02 -.450E+02 0.639E+02 0.522E+02 0.141E+01 -.407E+01 -.366E+01 0.368E-03 0.343E-03 -.621E-03
0.459E+02 -.422E+02 0.535E+02 -.465E+02 0.443E+02 -.586E+02 0.581E+00 -.205E+01 0.514E+01 0.431E-03 -.687E-03 -.239E-03
0.709E+02 0.150E+03 0.210E+03 -.727E+02 -.150E+03 -.244E+03 0.180E+01 -.141E+00 0.343E+02 -.247E-02 -.935E-02 0.645E-02
-.140E+03 -.106E+02 -.212E+03 0.135E+03 0.179E+02 0.246E+03 0.523E+01 -.733E+01 -.336E+02 0.747E-02 -.118E-01 0.113E-01
0.294E+02 -.113E+03 -.236E+03 -.115E+02 0.117E+03 0.266E+03 -.179E+02 -.469E+01 -.306E+02 0.734E-02 -.670E-03 0.114E-01
-----------------------------------------------------------------------------------------------
0.672E+01 0.600E+01 0.257E+02 0.853E-13 -.711E-13 0.568E-13 -.675E+01 -.596E+01 -.258E+02 0.249E-01 -.292E-01 0.487E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23973 10.38939 10.26949 -0.015503 0.011951 0.011197
6.45759 11.38941 8.71660 -0.056108 -0.088924 -0.028601
6.96745 12.62799 8.74902 0.041724 0.120110 -0.015929
5.13701 7.93025 10.64574 -0.007666 0.007566 -0.000511
8.88930 9.81637 10.50917 0.004511 0.005384 0.021269
3.96013 11.55035 11.11883 -0.024461 0.003773 -0.004135
6.15749 10.97174 7.74849 0.011068 -0.011956 0.008395
7.10181 13.23786 7.84954 -0.016113 -0.020469 -0.004203
7.27589 13.09545 9.68997 0.014507 0.010873 -0.006691
5.92968 7.17380 10.76360 0.010360 0.004569 0.003513
4.87101 8.31999 11.64331 0.004756 -0.008614 -0.012472
4.25078 7.44547 10.20832 0.020232 0.012766 -0.007890
9.08941 8.74859 10.69467 -0.024619 -0.009346 0.009838
8.90838 9.99508 9.42143 0.006118 0.008758 -0.027935
9.69486 10.40934 10.97019 -0.026896 -0.014165 0.009526
3.25573 10.70959 11.23966 0.007679 -0.002287 0.002627
3.68718 12.34265 11.83134 0.017957 -0.014792 0.012185
3.85434 11.95091 10.09556 0.000213 0.012311 0.003555
5.56743 8.96896 9.76295 -0.021304 -0.031226 -0.018843
7.64813 10.20006 11.09706 0.062214 -0.009037 0.019492
5.29845 11.14209 11.39604 -0.008670 0.012755 0.025612
-----------------------------------------------------------------------------------
total drift: -0.001321 0.005314 -0.006072
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5273305563 eV
energy without entropy= -116.5390505491 energy(sigma->0) = -116.53123722
d Force = 0.8243196E-04[ 0.416E-05, 0.161E-03] d Energy = 0.8567197E-04-0.324E-05
d Force =-0.3731087E+00[-0.373E+00,-0.374E+00] d Ewald =-0.3731087E+00 0.581E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2796599E-03 (-0.2041516E-02)
number of electron 54.0000010 magnetization 0.0000000
augmentation part 2.4831119 magnetization 0.0000000
free energy = -0.116527612049E+03 energy without entropy= -0.116539333326E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1577159E-04 (-0.3454119E-04)
number of electron 54.0000010 magnetization 0.0000000
augmentation part 2.4833103 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2622
1.2622
free energy = -0.116527627821E+03 energy without entropy= -0.116539349327E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.3451629E-05 (-0.2308933E-05)
number of electron 54.0000010 magnetization 0.0000000
augmentation part 2.4833103 magnetization 0.0000000
free energy = -0.116527624369E+03 energy without entropy= -0.116539345193E+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 -93.7754 2 -58.4322 3 -58.8482 4 -59.5672 5 -59.5278
6 -59.5259 7 -41.9176 8 -42.0630 9 -42.0225 10 -41.8237
11 -41.8675 12 -41.8459 13 -41.7768 14 -41.8411 15 -41.7675
16 -41.7816 17 -41.7962 18 -41.8129 19 -80.3213 20 -80.2517
21 -80.2387
E-fermi : -6.0311 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 -25.4565 1.00000
2 -24.8019 1.00000
3 -24.7634 1.00000
4 -18.8064 1.00000
5 -17.1186 1.00000
6 -16.7014 1.00000
7 -16.4223 1.00000
8 -14.1563 1.00000
9 -12.9229 1.00000
10 -11.8340 1.00000
11 -11.5762 1.00000
12 -11.4193 1.00000
13 -10.8688 1.00000
14 -10.8023 1.00000
15 -10.6710 1.00000
16 -10.4967 1.00000
17 -10.4143 1.00000
18 -10.2408 1.00000
19 -9.6615 1.00000
20 -8.2835 1.00000
21 -7.7306 1.00000
22 -7.5058 1.00000
23 -6.9322 1.00000
24 -6.8150 1.00000
25 -6.7296 1.00000
26 -6.6187 1.00013
27 -6.1994 0.99986
28 -1.6284 -0.00000
29 -0.5315 0.00000
30 -0.1910 0.00000
31 -0.1409 0.00000
32 0.0483 0.00000
33 0.0923 0.00000
34 0.1052 0.00000
35 0.2449 0.00000
36 0.2938 0.00000
37 0.3006 0.00000
38 0.3520 0.00000
39 0.4529 0.00000
40 0.4634 0.00000
41 0.4664 0.00000
42 0.4801 0.00000
43 0.5016 0.00000
44 0.5144 0.00000
45 0.5519 0.00000
46 0.5916 0.00000
47 0.6475 0.00000
48 0.6708 0.00000
49 0.7007 0.00000
50 0.7164 0.00000
51 0.7359 0.00000
52 0.7936 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4565 1.00000
2 -24.8019 1.00000
3 -24.7634 1.00000
4 -18.8064 1.00000
5 -17.1186 1.00000
6 -16.7014 1.00000
7 -16.4223 1.00000
8 -14.1563 1.00000
9 -12.9229 1.00000
10 -11.8340 1.00000
11 -11.5762 1.00000
12 -11.4193 1.00000
13 -10.8688 1.00000
14 -10.8023 1.00000
15 -10.6710 1.00000
16 -10.4967 1.00000
17 -10.4143 1.00000
18 -10.2408 1.00000
19 -9.6615 1.00000
20 -8.2835 1.00000
21 -7.7306 1.00000
22 -7.5058 1.00000
23 -6.9322 1.00000
24 -6.8150 1.00000
25 -6.7296 1.00000
26 -6.6187 1.00013
27 -6.1994 0.99986
28 -1.6284 -0.00000
29 -0.5315 0.00000
30 -0.1910 0.00000
31 -0.1409 0.00000
32 0.0483 0.00000
33 0.0923 0.00000
34 0.1052 0.00000
35 0.2449 0.00000
36 0.2937 0.00000
37 0.3005 0.00000
38 0.3520 0.00000
39 0.4529 0.00000
40 0.4634 0.00000
41 0.4664 0.00000
42 0.4801 0.00000
43 0.5016 0.00000
44 0.5144 0.00000
45 0.5519 0.00000
46 0.5915 0.00000
47 0.6475 0.00000
48 0.6708 0.00000
49 0.7007 0.00000
50 0.7164 0.00000
51 0.7358 0.00000
52 0.7936 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.406 38.252 -0.007 0.011 -0.000 -0.012 0.021 -0.001
-0.005 -0.007 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.125
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0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.125 -0.000 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.406 38.252 -0.007 0.011 -0.000 -0.012 0.021 -0.001
-0.005 -0.007 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.125
-0.009 -0.012 8.122 0.004 -0.000 15.163 0.007 -0.000
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
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total augmentation occupancy for first ion, spin component: 1
11.604 -5.986 -0.675 1.204 -0.122 0.289 -0.508 0.055
-5.986 3.276 0.498 -0.887 0.088 -0.197 0.344 -0.037
-0.675 0.498 5.241 0.601 0.041 -1.643 -0.305 -0.014
1.204 -0.887 0.601 5.353 0.256 -0.305 -1.673 -0.125
-0.122 0.088 0.041 0.256 5.609 -0.014 -0.125 -1.809
0.289 -0.197 -1.643 -0.305 -0.014 0.539 0.133 0.004
-0.508 0.344 -0.305 -1.673 -0.125 0.133 0.545 0.053
0.055 -0.037 -0.014 -0.125 -1.809 0.004 0.053 0.610
total augmentation occupancy for first ion, spin component: 2
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0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000
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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 1193.57204 2156.07448 1286.29422 8.93591 -215.34850 -232.46995
Hartree 1758.33199 2755.65229 2039.65604 -12.01915 -188.59120 -194.18668
E(xc) -215.74951 -215.50870 -215.62178 0.24651 -0.02754 0.00415
Local -3509.73340 -5481.31813 -3898.97359 3.79678 405.62988 424.88059
n-local -87.88551 -93.86836 -95.57965 -1.82760 -1.63894 -1.85783
augment 13.57266 15.40150 15.65483 0.43790 0.26522 0.44806
Kinetic 843.94925 859.59947 864.64152 0.38463 -0.35544 3.19110
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9983332 -3.0232995 -2.9842566 -0.0450284 -0.0665132 0.0094393
in kB -0.4003218 -0.4036552 -0.3984423 -0.0060120 -0.0088805 0.0012603
external PRESSURE = -0.4008064 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 -.265E+02 0.502E+02 0.107E+02 0.277E+02 -.524E+02 -.128E-01 -.117E+01 0.213E+01 0.560E-03 -.135E-02 0.655E-02
0.162E+02 -.456E+01 0.149E+03 -.170E+02 0.198E+01 -.147E+03 0.760E+00 0.253E+01 -.198E+01 0.364E-02 0.415E-02 0.468E-02
-.670E+02 -.189E+03 0.823E+02 0.672E+02 0.189E+03 -.825E+02 -.160E+00 -.411E+00 0.142E+00 0.160E-02 -.241E-02 0.717E-02
0.885E+02 0.211E+03 -.744E+02 -.905E+02 -.216E+03 0.782E+02 0.201E+01 0.495E+01 -.385E+01 -.118E-02 -.386E-03 0.484E-02
-.234E+03 0.592E+02 0.257E+02 0.240E+03 -.609E+02 -.281E+02 -.596E+01 0.176E+01 0.247E+01 -.199E-03 0.159E-02 0.535E-04
0.222E+03 -.992E+02 -.289E+02 -.228E+03 0.101E+03 0.280E+02 0.615E+01 -.204E+01 0.954E+00 0.385E-02 -.207E-02 -.201E-02
0.169E+02 0.157E+02 0.824E+02 -.185E+02 -.178E+02 -.873E+02 0.154E+01 0.215E+01 0.493E+01 -.309E-03 -.474E-03 -.751E-03
-.145E+02 -.533E+02 0.596E+02 0.152E+02 0.564E+02 -.643E+02 -.689E+00 -.314E+01 0.467E+01 0.689E-03 0.656E-03 0.130E-02
-.291E+02 -.608E+02 -.345E+02 0.307E+02 0.632E+02 0.394E+02 -.160E+01 -.243E+01 -.491E+01 0.246E-04 -.969E-03 0.173E-02
-.336E+02 0.768E+02 -.148E+02 0.376E+02 -.807E+02 0.154E+02 -.401E+01 0.385E+01 -.603E+00 -.672E-03 -.646E-05 0.720E-03
0.326E+02 0.184E+02 -.720E+02 -.339E+02 -.165E+02 0.771E+02 0.136E+01 -.192E+01 -.507E+01 0.463E-03 -.114E-03 -.217E-03
0.648E+02 0.565E+02 0.194E+02 -.694E+02 -.590E+02 -.217E+02 0.453E+01 0.249E+01 0.224E+01 -.194E-03 0.122E-04 0.116E-02
-.467E+02 0.713E+02 -.102E+02 0.478E+02 -.767E+02 0.112E+02 -.104E+01 0.541E+01 -.942E+00 0.334E-03 0.419E-03 -.178E-03
-.450E+02 0.117E+01 0.672E+02 0.452E+02 -.248E+00 -.728E+02 -.171E+00 -.914E+00 0.551E+01 0.304E-03 -.255E-03 0.557E-03
-.792E+02 -.279E+02 -.271E+02 0.834E+02 0.310E+02 0.295E+02 -.412E+01 -.302E+01 -.235E+01 -.650E-03 0.795E-03 -.444E-03
0.772E+02 0.323E+02 -.154E+02 -.807E+02 -.365E+02 0.160E+02 0.357E+01 0.421E+01 -.608E+00 0.784E-03 -.480E-03 -.391E-03
0.436E+02 -.598E+02 -.486E+02 -.450E+02 0.639E+02 0.523E+02 0.141E+01 -.407E+01 -.366E+01 0.408E-03 0.453E-03 -.793E-03
0.459E+02 -.422E+02 0.535E+02 -.465E+02 0.443E+02 -.586E+02 0.583E+00 -.206E+01 0.514E+01 0.533E-03 -.771E-03 -.711E-04
0.708E+02 0.150E+03 0.210E+03 -.726E+02 -.150E+03 -.244E+03 0.180E+01 -.156E+00 0.343E+02 -.482E-03 -.222E-02 0.109E-01
-.140E+03 -.108E+02 -.212E+03 0.135E+03 0.182E+02 0.246E+03 0.524E+01 -.737E+01 -.336E+02 -.555E-02 -.917E-02 0.936E-02
0.294E+02 -.113E+03 -.236E+03 -.114E+02 0.117E+03 0.266E+03 -.179E+02 -.469E+01 -.306E+02 0.889E-02 -.128E-02 0.821E-02
-----------------------------------------------------------------------------------------------
0.673E+01 0.605E+01 0.256E+02 0.639E-13 0.426E-13 0.000E+00 -.674E+01 -.603E+01 -.257E+02 0.128E-01 -.139E-01 0.524E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23971 10.38947 10.26999 -0.015114 0.016825 -0.012066
6.45732 11.38936 8.71630 -0.031086 -0.036183 -0.011617
6.96757 12.62909 8.74826 0.009859 0.041931 -0.033098
5.13737 7.93059 10.64542 -0.007121 -0.000683 0.003390
8.88910 9.81602 10.50985 0.011521 0.004011 0.011020
3.95997 11.55045 11.11970 -0.032519 0.000536 -0.006044
6.15776 10.97122 7.74837 0.009177 -0.011306 0.005880
7.10126 13.23703 7.84767 -0.012778 -0.011778 -0.004675
7.27615 13.09627 9.68857 0.018752 0.021334 0.006786
5.93015 7.17430 10.76312 0.011913 0.002949 0.006495
4.87078 8.31977 11.64316 0.005869 -0.007878 -0.015655
4.25186 7.44551 10.20743 0.012774 0.008934 -0.007466
9.08852 8.74824 10.69505 -0.024113 -0.015907 0.009553
8.90848 9.99539 9.42243 0.008651 0.006703 -0.036145
9.69517 10.40792 10.97072 -0.022103 -0.008348 0.015586
3.25540 10.70963 11.23975 0.009056 -0.001551 0.005005
3.68744 12.34209 11.83301 0.016005 -0.013395 0.012446
3.85374 11.95146 10.09683 -0.000026 0.016594 -0.000696
5.56751 8.96896 9.76261 -0.013902 -0.016006 -0.014550
7.64851 10.20054 11.09685 0.043072 -0.005403 0.032902
5.29803 11.14204 11.39589 0.002113 0.008620 0.032950
-----------------------------------------------------------------------------------
total drift: -0.000700 0.007807 -0.007564
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5276243692 eV
energy without entropy= -116.5393451935 energy(sigma->0) = -116.53153131
d Force = 0.2944168E-03[ 0.209E-03, 0.380E-03] d Energy = 0.2938130E-03 0.604E-06
d Force = 0.2033189E+00[ 0.204E+00, 0.203E+00] d Ewald = 0.2033187E+00 0.183E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000294 1 .order -0.000294 -0.000380 -0.000209
(g-gl).g = 0.203E-02 g.g = 0.208E-02 gl.gl = 0.132E-02
g(Force) = 0.208E-02 g(Stress)= 0.000E+00 ortho = 0.139E-04
gamma = 1.54053
trial = 0.18090
opt step = 0.40093 (harmonic = 0.40093) maximal distance =0.00369815
next E = -116.527752 (d E = -0.00042)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 166( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1087394E-03 (-0.3013883E-02)
number of electron 54.0000008 magnetization 0.0000000
augmentation part 2.4834995 magnetization 0.0000000
free energy = -0.116527736560E+03 energy without entropy= -0.116539458935E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 166( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2233309E-04 (-0.4909421E-04)
number of electron 54.0000008 magnetization 0.0000000
augmentation part 2.4837343 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2935
1.2935
free energy = -0.116527758893E+03 energy without entropy= -0.116539481542E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 166( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.4316984E-05 (-0.3452987E-05)
number of electron 54.0000008 magnetization 0.0000000
augmentation part 2.4837343 magnetization 0.0000000
free energy = -0.116527754576E+03 energy without entropy= -0.116539476268E+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 -93.7776 2 -58.4325 3 -58.8474 4 -59.5659 5 -59.5266
6 -59.5266 7 -41.9176 8 -42.0649 9 -42.0300 10 -41.8229
11 -41.8671 12 -41.8465 13 -41.7784 14 -41.8410 15 -41.7695
16 -41.7809 17 -41.7974 18 -41.8134 19 -80.3220 20 -80.2549
21 -80.2421
E-fermi : -6.0320 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 -25.4611 1.00000
2 -24.8073 1.00000
3 -24.7696 1.00000
4 -18.7976 1.00000
5 -17.1208 1.00000
6 -16.7010 1.00000
7 -16.4242 1.00000
8 -14.1574 1.00000
9 -12.9256 1.00000
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12 -11.4194 1.00000
13 -10.8686 1.00000
14 -10.8033 1.00000
15 -10.6742 1.00000
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18 -10.2459 1.00000
19 -9.6579 1.00000
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21 -7.7319 1.00000
22 -7.5041 1.00000
23 -6.9264 1.00000
24 -6.8153 1.00000
25 -6.7285 1.00000
26 -6.6193 1.00013
27 -6.2003 0.99986
28 -1.6323 -0.00000
29 -0.5300 0.00000
30 -0.1883 0.00000
31 -0.1375 0.00000
32 0.0492 0.00000
33 0.0931 0.00000
34 0.1059 0.00000
35 0.2444 0.00000
36 0.2902 0.00000
37 0.3015 0.00000
38 0.3545 0.00000
39 0.4505 0.00000
40 0.4622 0.00000
41 0.4677 0.00000
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51 0.7335 0.00000
52 0.7943 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4611 1.00000
2 -24.8073 1.00000
3 -24.7696 1.00000
4 -18.7976 1.00000
5 -17.1208 1.00000
6 -16.7010 1.00000
7 -16.4242 1.00000
8 -14.1574 1.00000
9 -12.9256 1.00000
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11 -11.5811 1.00000
12 -11.4194 1.00000
13 -10.8686 1.00000
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19 -9.6579 1.00000
20 -8.2856 1.00000
21 -7.7319 1.00000
22 -7.5041 1.00000
23 -6.9264 1.00000
24 -6.8153 1.00000
25 -6.7285 1.00000
26 -6.6193 1.00013
27 -6.2003 0.99986
28 -1.6323 -0.00000
29 -0.5300 0.00000
30 -0.1882 0.00000
31 -0.1375 0.00000
32 0.0492 0.00000
33 0.0931 0.00000
34 0.1059 0.00000
35 0.2444 0.00000
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48 0.6696 0.00000
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50 0.7147 0.00000
51 0.7335 0.00000
52 0.7943 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.407 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.407 38.252 -0.007 0.011 -0.000 -0.012 0.021 -0.001
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0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.125 -0.001 0.003 15.167
pseudopotential strength for first ion, spin component: 2
19.638 27.407 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.407 38.252 -0.007 0.011 -0.000 -0.012 0.021 -0.001
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0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
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0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.125 -0.001 0.003 15.167
total augmentation occupancy for first ion, spin component: 1
11.601 -5.984 -0.671 1.207 -0.122 0.287 -0.509 0.055
-5.984 3.275 0.495 -0.889 0.088 -0.196 0.344 -0.037
-0.671 0.495 5.237 0.604 0.038 -1.642 -0.306 -0.013
1.207 -0.889 0.604 5.350 0.255 -0.306 -1.672 -0.125
-0.122 0.088 0.038 0.255 5.612 -0.013 -0.125 -1.811
0.287 -0.196 -1.642 -0.306 -0.013 0.539 0.133 0.004
-0.509 0.344 -0.306 -1.672 -0.125 0.133 0.544 0.053
0.055 -0.037 -0.013 -0.125 -1.811 0.004 0.053 0.611
total augmentation occupancy for first ion, spin component: 2
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0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
------------------------ 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 1193.66264 2155.60084 1286.42920 8.39491 -215.01793 -232.54083
Hartree 1758.14465 2755.48240 2039.69955 -12.22921 -188.43747 -194.20311
E(xc) -215.75326 -215.51348 -215.62543 0.24582 -0.02761 0.00397
Local -3509.58257 -5480.74348 -3899.11137 4.48100 405.17273 424.96401
n-local -87.90007 -93.88984 -95.61658 -1.83808 -1.62613 -1.86076
augment 13.57464 15.40494 15.66023 0.43969 0.26348 0.44822
Kinetic 843.94066 859.64422 864.66846 0.42395 -0.39341 3.18954
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9691583 -3.0702400 -2.9517911 -0.0819300 -0.0663421 0.0010352
in kB -0.3964265 -0.4099224 -0.3941077 -0.0109389 -0.0088576 0.0001382
external PRESSURE = -0.4001522 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 -.265E+02 0.501E+02 0.107E+02 0.277E+02 -.523E+02 -.505E-02 -.117E+01 0.212E+01 0.253E-03 -.616E-03 0.806E-02
0.161E+02 -.475E+01 0.149E+03 -.169E+02 0.222E+01 -.147E+03 0.769E+00 0.255E+01 -.198E+01 0.384E-02 0.532E-02 0.531E-02
-.669E+02 -.189E+03 0.822E+02 0.670E+02 0.189E+03 -.824E+02 -.176E+00 -.449E+00 0.129E+00 0.194E-02 -.162E-02 0.858E-02
0.885E+02 0.211E+03 -.745E+02 -.905E+02 -.216E+03 0.783E+02 0.201E+01 0.494E+01 -.385E+01 -.194E-02 -.108E-03 0.615E-02
-.235E+03 0.593E+02 0.256E+02 0.241E+03 -.611E+02 -.281E+02 -.596E+01 0.177E+01 0.247E+01 -.942E-03 0.283E-02 0.474E-03
0.222E+03 -.992E+02 -.290E+02 -.228E+03 0.101E+03 0.281E+02 0.616E+01 -.205E+01 0.950E+00 0.497E-02 -.219E-02 -.243E-02
0.169E+02 0.157E+02 0.824E+02 -.184E+02 -.179E+02 -.873E+02 0.154E+01 0.216E+01 0.493E+01 -.433E-03 -.422E-03 -.909E-03
-.145E+02 -.532E+02 0.597E+02 0.152E+02 0.563E+02 -.644E+02 -.684E+00 -.313E+01 0.468E+01 0.767E-03 0.812E-03 0.169E-02
-.291E+02 -.608E+02 -.345E+02 0.307E+02 0.632E+02 0.394E+02 -.161E+01 -.244E+01 -.492E+01 -.656E-04 -.107E-02 0.199E-02
-.336E+02 0.768E+02 -.148E+02 0.376E+02 -.807E+02 0.154E+02 -.401E+01 0.385E+01 -.601E+00 -.882E-03 0.199E-04 0.925E-03
0.326E+02 0.185E+02 -.720E+02 -.340E+02 -.165E+02 0.771E+02 0.137E+01 -.191E+01 -.507E+01 0.464E-03 -.108E-04 -.210E-03
0.648E+02 0.565E+02 0.195E+02 -.694E+02 -.590E+02 -.217E+02 0.453E+01 0.250E+01 0.224E+01 -.329E-03 0.965E-04 0.143E-02
-.467E+02 0.713E+02 -.102E+02 0.477E+02 -.768E+02 0.112E+02 -.104E+01 0.542E+01 -.941E+00 0.303E-03 0.673E-03 -.157E-03
-.450E+02 0.112E+01 0.672E+02 0.452E+02 -.198E+00 -.728E+02 -.173E+00 -.920E+00 0.552E+01 0.249E-03 -.122E-03 0.702E-03
-.793E+02 -.279E+02 -.272E+02 0.834E+02 0.309E+02 0.295E+02 -.413E+01 -.302E+01 -.235E+01 -.937E-03 0.110E-02 -.500E-03
0.772E+02 0.323E+02 -.154E+02 -.807E+02 -.365E+02 0.160E+02 0.357E+01 0.421E+01 -.602E+00 0.984E-03 -.452E-03 -.476E-03
0.436E+02 -.598E+02 -.487E+02 -.450E+02 0.639E+02 0.523E+02 0.140E+01 -.407E+01 -.367E+01 0.564E-03 0.546E-03 -.100E-02
0.459E+02 -.423E+02 0.534E+02 -.465E+02 0.443E+02 -.586E+02 0.586E+00 -.206E+01 0.514E+01 0.695E-03 -.866E-03 -.535E-04
0.708E+02 0.150E+03 0.210E+03 -.726E+02 -.150E+03 -.245E+03 0.180E+01 -.172E+00 0.343E+02 -.135E-02 -.174E-02 0.131E-01
-.140E+03 -.111E+02 -.212E+03 0.135E+03 0.185E+02 0.246E+03 0.525E+01 -.743E+01 -.335E+02 -.607E-02 -.100E-01 0.117E-01
0.293E+02 -.112E+03 -.235E+03 -.113E+02 0.117E+03 0.266E+03 -.179E+02 -.469E+01 -.306E+02 0.104E-01 -.354E-03 0.103E-01
-----------------------------------------------------------------------------------------------
0.672E+01 0.613E+01 0.255E+02 0.568E-13 -.284E-13 -.568E-13 -.674E+01 -.611E+01 -.256E+02 0.125E-01 -.822E-02 0.646E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23969 10.38956 10.27059 -0.014141 0.019475 -0.039984
6.45700 11.38929 8.71593 -0.000204 0.027990 0.009399
6.96771 12.63043 8.74733 -0.029291 -0.052356 -0.054078
5.13780 7.93101 10.64505 -0.006700 -0.010844 0.007325
8.88886 9.81560 10.51067 0.019698 0.001735 -0.001188
3.95977 11.55058 11.12076 -0.042963 -0.003572 -0.007369
6.15810 10.97058 7.74823 0.006686 -0.010789 0.002277
7.10058 13.23602 7.84539 -0.008618 -0.000805 -0.006266
7.27646 13.09727 9.68686 0.024222 0.034646 0.023679
5.93073 7.17491 10.76253 0.013785 0.001318 0.009796
4.87049 8.31949 11.64298 0.007176 -0.006672 -0.019366
4.25318 7.44555 10.20634 0.003652 0.004313 -0.007289
9.08744 8.74782 10.69552 -0.023695 -0.023497 0.009084
8.90861 9.99577 9.42364 0.011631 0.004207 -0.045738
9.69555 10.40620 10.97138 -0.016011 -0.001029 0.023057
3.25500 10.70968 11.23986 0.010620 -0.000563 0.007746
3.68775 12.34139 11.83504 0.013531 -0.011447 0.012667
3.85300 11.95212 10.09838 -0.000335 0.021941 -0.006068
5.56761 8.96895 9.76219 -0.005470 0.002097 -0.010415
7.64896 10.20112 11.09660 0.020931 -0.000409 0.049792
5.29751 11.14199 11.39571 0.015496 0.004260 0.042939
-----------------------------------------------------------------------------------
total drift: -0.000269 0.008636 -0.006596
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5277545763 eV
energy without entropy= -116.5394762680 energy(sigma->0) = -116.53166181
d Force = 0.1295896E-03[ 0.541E-05, 0.254E-03] d Energy = 0.1302071E-03-0.617E-06
d Force = 0.2480959E+00[ 0.249E+00, 0.248E+00] d Ewald = 0.2480956E+00 0.325E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2276498E-03 (-0.1584756E-02)
number of electron 54.0000008 magnetization 0.0000000
augmentation part 2.4834916 magnetization 0.0000000
free energy = -0.116527986543E+03 energy without entropy= -0.116539707155E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1833037E-04 (-0.2829361E-04)
number of electron 54.0000008 magnetization 0.0000000
augmentation part 2.4834492 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1743
1.1743
free energy = -0.116528004873E+03 energy without entropy= -0.116539725783E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 3) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.3663176E-06 (-0.9739311E-06)
number of electron 54.0000008 magnetization 0.0000000
augmentation part 2.4834492 magnetization 0.0000000
free energy = -0.116528004507E+03 energy without entropy= -0.116539725165E+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 -93.7793 2 -58.4319 3 -58.8483 4 -59.5658 5 -59.5258
6 -59.5269 7 -41.9155 8 -42.0670 9 -42.0223 10 -41.8223
11 -41.8697 12 -41.8485 13 -41.7765 14 -41.8373 15 -41.7721
16 -41.7852 17 -41.7989 18 -41.8154 19 -80.3224 20 -80.2535
21 -80.2425
E-fermi : -6.0320 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 -25.4593 1.00000
2 -24.8070 1.00000
3 -24.7679 1.00000
4 -18.7972 1.00000
5 -17.1203 1.00000
6 -16.7015 1.00000
7 -16.4241 1.00000
8 -14.1556 1.00000
9 -12.9241 1.00000
10 -11.8352 1.00000
11 -11.5803 1.00000
12 -11.4182 1.00000
13 -10.8692 1.00000
14 -10.8038 1.00000
15 -10.6749 1.00000
16 -10.5000 1.00000
17 -10.4169 1.00000
18 -10.2454 1.00000
19 -9.6561 1.00000
20 -8.2858 1.00000
21 -7.7323 1.00000
22 -7.5040 1.00000
23 -6.9261 1.00000
24 -6.8157 1.00000
25 -6.7276 1.00001
26 -6.6197 1.00013
27 -6.2002 0.99986
28 -1.6320 -0.00000
29 -0.5292 0.00000
30 -0.1865 0.00000
31 -0.1362 0.00000
32 0.0497 0.00000
33 0.0941 0.00000
34 0.1067 0.00000
35 0.2454 0.00000
36 0.2884 0.00000
37 0.3012 0.00000
38 0.3555 0.00000
39 0.4503 0.00000
40 0.4618 0.00000
41 0.4679 0.00000
42 0.4805 0.00000
43 0.5026 0.00000
44 0.5173 0.00000
45 0.5474 0.00000
46 0.5887 0.00000
47 0.6464 0.00000
48 0.6691 0.00000
49 0.6974 0.00000
50 0.7139 0.00000
51 0.7340 0.00000
52 0.7938 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4593 1.00000
2 -24.8070 1.00000
3 -24.7679 1.00000
4 -18.7972 1.00000
5 -17.1203 1.00000
6 -16.7015 1.00000
7 -16.4241 1.00000
8 -14.1556 1.00000
9 -12.9241 1.00000
10 -11.8352 1.00000
11 -11.5803 1.00000
12 -11.4182 1.00000
13 -10.8692 1.00000
14 -10.8038 1.00000
15 -10.6749 1.00000
16 -10.5000 1.00000
17 -10.4169 1.00000
18 -10.2454 1.00000
19 -9.6561 1.00000
20 -8.2858 1.00000
21 -7.7323 1.00000
22 -7.5040 1.00000
23 -6.9261 1.00000
24 -6.8157 1.00000
25 -6.7276 1.00001
26 -6.6197 1.00013
27 -6.2002 0.99986
28 -1.6320 -0.00000
29 -0.5292 0.00000
30 -0.1865 0.00000
31 -0.1362 0.00000
32 0.0497 0.00000
33 0.0941 0.00000
34 0.1067 0.00000
35 0.2454 0.00000
36 0.2884 0.00000
37 0.3013 0.00000
38 0.3556 0.00000
39 0.4503 0.00000
40 0.4618 0.00000
41 0.4679 0.00000
42 0.4805 0.00000
43 0.5026 0.00000
44 0.5173 0.00000
45 0.5475 0.00000
46 0.5887 0.00000
47 0.6464 0.00000
48 0.6691 0.00000
49 0.6974 0.00000
50 0.7139 0.00000
51 0.7340 0.00000
52 0.7938 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.407 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.407 38.252 -0.007 0.011 -0.000 -0.012 0.021 -0.001
-0.005 -0.007 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.009 -0.012 8.122 0.004 -0.000 15.163 0.007 -0.001
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.001 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.407 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.407 38.252 -0.007 0.011 -0.000 -0.012 0.021 -0.001
-0.005 -0.007 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.009 -0.012 8.122 0.004 -0.000 15.163 0.007 -0.001
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.001 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.586 -5.975 -0.669 1.203 -0.128 0.287 -0.507 0.057
-5.975 3.270 0.494 -0.887 0.091 -0.195 0.343 -0.038
-0.669 0.494 5.233 0.604 0.039 -1.640 -0.306 -0.013
1.203 -0.887 0.604 5.346 0.251 -0.306 -1.671 -0.123
-0.128 0.091 0.039 0.251 5.603 -0.013 -0.124 -1.807
0.287 -0.195 -1.640 -0.306 -0.013 0.538 0.133 0.004
-0.507 0.343 -0.306 -1.671 -0.124 0.133 0.544 0.052
0.057 -0.038 -0.013 -0.123 -1.807 0.004 0.052 0.609
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
------------------------ 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 1193.08262 2155.20543 1286.74481 8.31975 -214.93090 -232.57658
Hartree 1757.75710 2755.06924 2039.86054 -12.34439 -188.34531 -194.12867
E(xc) -215.74951 -215.50992 -215.62077 0.24579 -0.02750 0.00430
Local -3508.63218 -5479.92353 -3899.57329 4.68398 404.98903 424.90780
n-local -87.91678 -93.89142 -95.61441 -1.83727 -1.62650 -1.86556
augment 13.57488 15.40406 15.65804 0.43966 0.26295 0.44853
Kinetic 843.95708 859.63348 864.61543 0.41908 -0.39710 3.18450
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9826453 -3.0685040 -2.9855006 -0.0734121 -0.0753307 -0.0256781
in kB -0.3982272 -0.4096906 -0.3986084 -0.0098016 -0.0100578 -0.0034284
external PRESSURE = -0.4021754 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
-----------------------------------------------------------------------------------------------
-.108E+02 -.265E+02 0.501E+02 0.108E+02 0.277E+02 -.522E+02 0.206E-01 -.118E+01 0.214E+01 -.785E-03 0.386E-03 0.978E-03
0.162E+02 -.474E+01 0.149E+03 -.169E+02 0.223E+01 -.147E+03 0.768E+00 0.254E+01 -.198E+01 0.910E-04 -.234E-02 0.480E-02
-.668E+02 -.189E+03 0.822E+02 0.670E+02 0.189E+03 -.824E+02 -.174E+00 -.446E+00 0.145E+00 0.146E-02 -.118E-02 0.104E-01
0.884E+02 0.211E+03 -.745E+02 -.904E+02 -.216E+03 0.784E+02 0.202E+01 0.494E+01 -.385E+01 -.177E-02 0.421E-03 0.289E-02
-.235E+03 0.594E+02 0.257E+02 0.241E+03 -.612E+02 -.281E+02 -.596E+01 0.177E+01 0.246E+01 -.135E-02 0.178E-02 -.484E-02
0.222E+03 -.992E+02 -.290E+02 -.228E+03 0.101E+03 0.281E+02 0.617E+01 -.205E+01 0.947E+00 0.310E-02 -.107E-02 -.517E-02
0.169E+02 0.158E+02 0.824E+02 -.184E+02 -.179E+02 -.873E+02 0.153E+01 0.216E+01 0.493E+01 -.235E-03 -.156E-03 0.566E-03
-.145E+02 -.532E+02 0.598E+02 0.151E+02 0.563E+02 -.645E+02 -.683E+00 -.312E+01 0.469E+01 0.513E-03 0.624E-03 0.122E-02
-.291E+02 -.607E+02 -.344E+02 0.307E+02 0.632E+02 0.393E+02 -.161E+01 -.243E+01 -.490E+01 -.692E-03 -.153E-02 0.552E-03
-.336E+02 0.768E+02 -.148E+02 0.377E+02 -.807E+02 0.154E+02 -.401E+01 0.385E+01 -.600E+00 -.769E-03 -.106E-03 0.462E-03
0.326E+02 0.185E+02 -.720E+02 -.340E+02 -.166E+02 0.771E+02 0.137E+01 -.191E+01 -.507E+01 -.146E-03 0.116E-03 0.103E-03
0.648E+02 0.566E+02 0.195E+02 -.694E+02 -.591E+02 -.218E+02 0.453E+01 0.250E+01 0.225E+01 -.633E-03 0.857E-04 0.846E-03
-.467E+02 0.713E+02 -.102E+02 0.477E+02 -.768E+02 0.111E+02 -.103E+01 0.542E+01 -.941E+00 0.351E-03 0.113E-03 -.479E-03
-.450E+02 0.110E+01 0.672E+02 0.452E+02 -.176E+00 -.727E+02 -.173E+00 -.922E+00 0.551E+01 -.472E-03 0.989E-04 0.109E-03
-.793E+02 -.278E+02 -.272E+02 0.835E+02 0.309E+02 0.296E+02 -.414E+01 -.302E+01 -.236E+01 0.529E-04 0.117E-02 -.618E-03
0.772E+02 0.323E+02 -.153E+02 -.807E+02 -.366E+02 0.160E+02 0.357E+01 0.421E+01 -.601E+00 0.275E-03 -.599E-03 -.677E-03
0.436E+02 -.598E+02 -.487E+02 -.450E+02 0.638E+02 0.524E+02 0.140E+01 -.407E+01 -.367E+01 0.164E-04 0.666E-03 -.945E-03
0.459E+02 -.423E+02 0.534E+02 -.465E+02 0.444E+02 -.586E+02 0.585E+00 -.206E+01 0.514E+01 0.688E-03 -.833E-03 -.484E-03
0.707E+02 0.150E+03 0.210E+03 -.725E+02 -.150E+03 -.245E+03 0.180E+01 -.166E+00 0.343E+02 -.579E-04 0.249E-02 0.893E-02
-.140E+03 -.113E+02 -.212E+03 0.135E+03 0.187E+02 0.246E+03 0.527E+01 -.745E+01 -.335E+02 -.194E-01 -.516E-02 -.100E-01
0.293E+02 -.112E+03 -.235E+03 -.113E+02 0.117E+03 0.266E+03 -.179E+02 -.470E+01 -.306E+02 0.187E-02 -.234E-02 -.854E-02
-----------------------------------------------------------------------------------------------
0.668E+01 0.616E+01 0.255E+02 -.213E-13 -.142E-13 0.000E+00 -.666E+01 -.614E+01 -.255E+02 -.179E-01 -.737E-02 0.602E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23952 10.38982 10.27052 -0.001428 0.015778 -0.029125
6.45680 11.38955 8.71582 -0.000801 0.023052 0.004149
6.96747 12.63066 8.74619 -0.022336 -0.045396 -0.023472
5.13798 7.93114 10.64490 0.001614 -0.014545 0.000358
8.88893 9.81537 10.51116 0.014358 -0.005966 -0.015767
3.95919 11.55061 11.12132 -0.024682 -0.001204 -0.004930
6.15837 10.97009 7.74816 0.005348 -0.009429 0.005087
7.10008 13.23541 7.84396 -0.006889 0.004333 -0.011882
7.27692 13.09824 9.68610 0.015907 0.025368 0.001056
5.93122 7.17529 10.76228 0.012341 0.001795 0.011173
4.87040 8.31925 11.64266 0.005746 -0.003264 -0.014754
4.25401 7.44563 10.20561 -0.003298 -0.000313 -0.007143
9.08654 8.74731 10.69590 -0.021770 -0.021452 0.006846
8.90881 9.99604 9.42387 0.013220 0.000939 -0.036210
9.69560 10.40515 10.97202 -0.006613 0.004507 0.027668
3.25487 10.70971 11.24001 0.004810 -0.006529 0.009360
3.68809 12.34086 11.83640 0.008538 -0.009023 0.012826
3.85256 11.95276 10.09924 -0.001193 0.023173 -0.006832
5.56761 8.96898 9.76183 -0.001218 0.011129 -0.006516
7.64946 10.20147 11.09698 -0.003827 0.005505 0.042499
5.29737 11.14201 11.39607 0.012175 0.001542 0.035610
-----------------------------------------------------------------------------------
total drift: -0.000355 0.007438 -0.012302
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5280045071 eV
energy without entropy= -116.5397251653 energy(sigma->0) = -116.53191139
d Force = 0.2485110E-03[ 0.210E-03, 0.287E-03] d Energy = 0.2499308E-03-0.142E-05
d Force = 0.6598237E+00[ 0.660E+00, 0.660E+00] d Ewald = 0.6598237E+00 0.399E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000250 1 .order -0.000249 -0.000287 -0.000210
(g-gl).g = 0.122E-02 g.g = 0.126E-02 gl.gl = 0.208E-02
g(Force) = 0.126E-02 g(Stress)= 0.000E+00 ortho = 0.246E-04
gamma = 0.58743
trial = 0.22491
opt step = 0.84411 (harmonic = 0.84411) maximal distance =0.00508962
next E = -116.528293 (d E = -0.00054)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1222282E-03 (-0.1203862E-01)
number of electron 54.0000006 magnetization -0.0000000
augmentation part 2.4830527 magnetization 0.0000000
free energy = -0.116528127102E+03 energy without entropy= -0.116539845276E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1427536E-03 (-0.2161033E-03)
number of electron 54.0000006 magnetization -0.0000000
augmentation part 2.4828901 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1361
1.1361
free energy = -0.116528269855E+03 energy without entropy= -0.116539988209E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1308693E-04 (-0.8011505E-05)
number of electron 54.0000006 magnetization -0.0000000
augmentation part 2.4829297 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6447
0.9809 2.3085
free energy = -0.116528256768E+03 energy without entropy= -0.116539973731E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9070622E-05 (-0.4958733E-05)
number of electron 54.0000006 magnetization -0.0000000
augmentation part 2.4829297 magnetization 0.0000000
free energy = -0.116528265839E+03 energy without entropy= -0.116539981400E+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 -93.7866 2 -58.4358 3 -58.8527 4 -59.5638 5 -59.5199
6 -59.5271 7 -41.9140 8 -42.0730 9 -42.0070 10 -41.8205
11 -41.8771 12 -41.8542 13 -41.7689 14 -41.8269 15 -41.7766
16 -41.7967 17 -41.8030 18 -41.8227 19 -80.3216 20 -80.2481
21 -80.2432
E-fermi : -6.0304 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 -25.4537 1.00000
2 -24.8049 1.00000
3 -24.7626 1.00000
4 -18.7985 1.00000
5 -17.1182 1.00000
6 -16.7020 1.00000
7 -16.4227 1.00000
8 -14.1541 1.00000
9 -12.9200 1.00000
10 -11.8335 1.00000
11 -11.5772 1.00000
12 -11.4161 1.00000
13 -10.8708 1.00000
14 -10.8044 1.00000
15 -10.6747 1.00000
16 -10.4996 1.00000
17 -10.4198 1.00000
18 -10.2422 1.00000
19 -9.6539 1.00000
20 -8.2875 1.00000
21 -7.7332 1.00000
22 -7.5026 1.00000
23 -6.9270 1.00000
24 -6.8164 1.00000
25 -6.7238 1.00001
26 -6.6200 1.00012
27 -6.1986 0.99987
28 -1.6339 -0.00000
29 -0.5288 0.00000
30 -0.1855 0.00000
31 -0.1361 0.00000
32 0.0490 0.00000
33 0.0987 0.00000
34 0.1068 0.00000
35 0.2473 0.00000
36 0.2854 0.00000
37 0.2963 0.00000
38 0.3542 0.00000
39 0.4509 0.00000
40 0.4622 0.00000
41 0.4649 0.00000
42 0.4796 0.00000
43 0.5011 0.00000
44 0.5184 0.00000
45 0.5478 0.00000
46 0.5874 0.00000
47 0.6488 0.00000
48 0.6629 0.00000
49 0.6912 0.00000
50 0.7114 0.00000
51 0.7362 0.00000
52 0.7895 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4537 1.00000
2 -24.8049 1.00000
3 -24.7626 1.00000
4 -18.7985 1.00000
5 -17.1182 1.00000
6 -16.7020 1.00000
7 -16.4227 1.00000
8 -14.1541 1.00000
9 -12.9200 1.00000
10 -11.8335 1.00000
11 -11.5772 1.00000
12 -11.4161 1.00000
13 -10.8708 1.00000
14 -10.8044 1.00000
15 -10.6747 1.00000
16 -10.4996 1.00000
17 -10.4198 1.00000
18 -10.2422 1.00000
19 -9.6539 1.00000
20 -8.2875 1.00000
21 -7.7332 1.00000
22 -7.5026 1.00000
23 -6.9270 1.00000
24 -6.8164 1.00000
25 -6.7238 1.00001
26 -6.6200 1.00012
27 -6.1986 0.99987
28 -1.6339 -0.00000
29 -0.5288 0.00000
30 -0.1855 0.00000
31 -0.1361 0.00000
32 0.0490 0.00000
33 0.0988 0.00000
34 0.1068 0.00000
35 0.2473 0.00000
36 0.2854 0.00000
37 0.2963 0.00000
38 0.3543 0.00000
39 0.4509 0.00000
40 0.4622 0.00000
41 0.4649 0.00000
42 0.4796 0.00000
43 0.5011 0.00000
44 0.5184 0.00000
45 0.5479 0.00000
46 0.5874 0.00000
47 0.6489 0.00000
48 0.6629 0.00000
49 0.6913 0.00000
50 0.7115 0.00000
51 0.7362 0.00000
52 0.7895 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.639 27.407 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.407 38.253 -0.007 0.011 -0.000 -0.012 0.021 -0.001
-0.005 -0.007 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.001
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.001 8.124
-0.009 -0.012 8.122 0.004 -0.000 15.163 0.007 -0.001
0.015 0.021 0.004 8.123 0.001 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.001 8.124 -0.001 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.639 27.407 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.407 38.253 -0.007 0.011 -0.000 -0.012 0.021 -0.001
-0.005 -0.007 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.001
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.001 8.124
-0.009 -0.012 8.122 0.004 -0.000 15.163 0.007 -0.001
0.015 0.021 0.004 8.123 0.001 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.001 8.124 -0.001 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.547 -5.951 -0.662 1.191 -0.142 0.284 -0.502 0.062
-5.951 3.256 0.490 -0.880 0.099 -0.194 0.340 -0.041
-0.662 0.490 5.221 0.603 0.041 -1.635 -0.306 -0.014
1.191 -0.880 0.603 5.336 0.241 -0.305 -1.667 -0.120
-0.142 0.099 0.041 0.241 5.576 -0.014 -0.120 -1.797
0.284 -0.194 -1.635 -0.305 -0.014 0.536 0.133 0.004
-0.502 0.340 -0.306 -1.667 -0.120 0.133 0.542 0.051
0.062 -0.041 -0.014 -0.120 -1.797 0.004 0.051 0.606
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
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-0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
------------------------ 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 1191.48500 2154.11538 1287.61433 8.11185 -214.69201 -232.67384
Hartree 1756.70665 2753.93981 2040.31679 -12.66436 -188.09915 -193.93029
E(xc) -215.73910 -215.49967 -215.60802 0.24577 -0.02715 0.00501
Local -3506.04270 -5477.66564 -3900.86671 5.25387 404.49547 424.75655
n-local -87.94788 -93.88783 -95.59933 -1.83727 -1.62776 -1.87762
augment 13.57417 15.40137 15.65132 0.43994 0.26137 0.44887
Kinetic 843.99586 859.60693 864.45784 0.40959 -0.40640 3.16674
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0238422 -3.0454996 -3.0896415 -0.0405995 -0.0956296 -0.1045811
in kB -0.4037276 -0.4066192 -0.4125128 -0.0054206 -0.0127680 -0.0139631
external PRESSURE = -0.4076199 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 -.266E+02 0.499E+02 0.109E+02 0.278E+02 -.521E+02 0.854E-01 -.120E+01 0.218E+01 -.448E-02 -.405E-02 -.251E-02
0.163E+02 -.476E+01 0.148E+03 -.171E+02 0.225E+01 -.146E+03 0.769E+00 0.252E+01 -.199E+01 -.345E-02 0.158E-02 -.801E-02
-.668E+02 -.189E+03 0.822E+02 0.669E+02 0.189E+03 -.823E+02 -.168E+00 -.445E+00 0.191E+00 -.253E-02 0.281E-02 -.929E-02
0.883E+02 0.211E+03 -.746E+02 -.903E+02 -.216E+03 0.785E+02 0.203E+01 0.493E+01 -.386E+01 -.841E-03 0.155E-02 -.473E-02
-.235E+03 0.596E+02 0.258E+02 0.241E+03 -.614E+02 -.283E+02 -.596E+01 0.177E+01 0.243E+01 0.530E-03 -.698E-03 0.485E-02
0.221E+03 -.990E+02 -.291E+02 -.228E+03 0.101E+03 0.281E+02 0.618E+01 -.204E+01 0.938E+00 -.734E-02 0.593E-03 0.302E-02
0.168E+02 0.158E+02 0.823E+02 -.183E+02 -.180E+02 -.872E+02 0.152E+01 0.217E+01 0.492E+01 -.479E-03 0.416E-03 -.926E-03
-.144E+02 -.531E+02 0.599E+02 0.151E+02 0.562E+02 -.646E+02 -.681E+00 -.312E+01 0.471E+01 -.462E-03 -.351E-04 -.676E-03
-.291E+02 -.607E+02 -.343E+02 0.307E+02 0.631E+02 0.391E+02 -.160E+01 -.242E+01 -.487E+01 -.179E-03 0.915E-03 -.126E-03
-.337E+02 0.768E+02 -.148E+02 0.377E+02 -.806E+02 0.154E+02 -.401E+01 0.385E+01 -.597E+00 -.109E-02 0.674E-03 -.593E-03
0.327E+02 0.185E+02 -.720E+02 -.340E+02 -.166E+02 0.771E+02 0.137E+01 -.191E+01 -.508E+01 -.265E-03 -.241E-03 -.973E-03
0.648E+02 0.566E+02 0.196E+02 -.694E+02 -.592E+02 -.219E+02 0.453E+01 0.251E+01 0.226E+01 0.693E-03 0.848E-03 -.379E-04
-.465E+02 0.714E+02 -.102E+02 0.475E+02 -.768E+02 0.111E+02 -.101E+01 0.542E+01 -.940E+00 -.129E-03 0.418E-03 0.579E-03
-.450E+02 0.103E+01 0.671E+02 0.452E+02 -.115E+00 -.726E+02 -.173E+00 -.926E+00 0.550E+01 0.868E-05 -.143E-03 0.149E-03
-.794E+02 -.278E+02 -.272E+02 0.836E+02 0.308E+02 0.297E+02 -.415E+01 -.302E+01 -.237E+01 -.665E-03 -.288E-03 0.365E-03
0.772E+02 0.324E+02 -.153E+02 -.807E+02 -.367E+02 0.159E+02 0.358E+01 0.423E+01 -.598E+00 -.247E-03 0.634E-03 0.304E-03
0.435E+02 -.597E+02 -.489E+02 -.449E+02 0.638E+02 0.526E+02 0.138E+01 -.406E+01 -.369E+01 -.633E-03 -.716E-03 -.399E-03
0.458E+02 -.424E+02 0.534E+02 -.464E+02 0.445E+02 -.585E+02 0.583E+00 -.207E+01 0.514E+01 -.914E-03 -.198E-03 0.495E-03
0.706E+02 0.149E+03 0.210E+03 -.724E+02 -.149E+03 -.245E+03 0.181E+01 -.142E+00 0.344E+02 -.900E-02 -.114E-01 -.579E-02
-.140E+03 -.117E+02 -.212E+03 0.134E+03 0.193E+02 0.246E+03 0.531E+01 -.753E+01 -.335E+02 0.176E-01 -.115E-02 0.948E-02
0.292E+02 -.112E+03 -.235E+03 -.113E+02 0.117E+03 0.266E+03 -.179E+02 -.472E+01 -.306E+02 -.117E-01 0.239E-02 0.831E-02
-----------------------------------------------------------------------------------------------
0.652E+01 0.623E+01 0.255E+02 0.142E-13 0.000E+00 0.000E+00 -.650E+01 -.622E+01 -.255E+02 -.256E-01 -.611E-02 -.651E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23906 10.39055 10.27032 0.035984 0.006597 0.005649
6.45626 11.39028 8.71549 -0.000738 0.005395 -0.004216
6.96683 12.63131 8.74304 0.001735 -0.025309 0.069150
5.13850 7.93150 10.64449 0.024719 -0.024932 -0.016467
8.88913 9.81472 10.51248 0.000415 -0.026006 -0.061947
3.95758 11.55071 11.12285 0.024425 0.007991 -0.000453
6.15913 10.96872 7.74799 0.002639 -0.005394 0.014472
7.09870 13.23371 7.84001 -0.001439 0.018924 -0.027568
7.27816 13.10093 9.68398 -0.008039 -0.002930 -0.063929
5.93259 7.17633 10.76161 0.009550 0.002357 0.014719
4.87014 8.31860 11.64179 0.001619 0.006922 -0.000493
4.25629 7.44583 10.20359 -0.023554 -0.013841 -0.008024
9.08405 8.74591 10.69694 -0.015949 -0.016621 -0.000911
8.90935 9.99679 9.42451 0.017508 -0.007960 -0.010620
9.69574 10.40227 10.97378 0.021460 0.020846 0.039697
3.25452 10.70977 11.24042 -0.011924 -0.024486 0.012674
3.68900 12.33937 11.84013 -0.004720 -0.001862 0.012861
3.85133 11.95452 10.10161 -0.003015 0.026382 -0.010173
5.56762 8.96904 9.76084 0.012353 0.041418 0.006759
7.65083 10.20242 11.09805 -0.088181 0.019046 0.017788
5.29699 11.14205 11.39706 0.005152 -0.006537 0.011033
-----------------------------------------------------------------------------------
total drift: -0.005300 0.005026 -0.013554
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5282658389 eV
energy without entropy= -116.5399814005 energy(sigma->0) = -116.53217103
d Force = 0.2390013E-03[-0.101E-03, 0.579E-03] d Energy = 0.2613318E-03-0.223E-04
d Force = 0.1818131E+01[ 0.182E+01, 0.182E+01] d Ewald = 0.1818131E+01 0.827E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 169( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1999284E-03 (-0.1339054E-02)
number of electron 54.0000005 magnetization -0.0000000
augmentation part 2.4825491 magnetization 0.0000000
free energy = -0.116528456697E+03 energy without entropy= -0.116540172584E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 169( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1520977E-04 (-0.2447840E-04)
number of electron 54.0000005 magnetization -0.0000000
augmentation part 2.4825093 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2405
1.2405
free energy = -0.116528471907E+03 energy without entropy= -0.116540188907E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 169( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1062429E-05 (-0.7463493E-06)
number of electron 54.0000005 magnetization -0.0000000
augmentation part 2.4825093 magnetization 0.0000000
free energy = -0.116528472969E+03 energy without entropy= -0.116540189811E+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 -93.7852 2 -58.4349 3 -58.8526 4 -59.5646 5 -59.5217
6 -59.5282 7 -41.9145 8 -42.0707 9 -42.0052 10 -41.8227
11 -41.8767 12 -41.8546 13 -41.7698 14 -41.8271 15 -41.7749
16 -41.7979 17 -41.8052 18 -41.8219 19 -80.3227 20 -80.2463
21 -80.2390
E-fermi : -6.0301 XC(G=0): -0.2582 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4502 1.00000
2 -24.8019 1.00000
3 -24.7580 1.00000
4 -18.7990 1.00000
5 -17.1173 1.00000
6 -16.7025 1.00000
7 -16.4223 1.00000
8 -14.1527 1.00000
9 -12.9178 1.00000
10 -11.8319 1.00000
11 -11.5746 1.00000
12 -11.4144 1.00000
13 -10.8700 1.00000
14 -10.8043 1.00000
15 -10.6731 1.00000
16 -10.4993 1.00000
17 -10.4194 1.00000
18 -10.2392 1.00000
19 -9.6551 1.00000
20 -8.2873 1.00000
21 -7.7333 1.00000
22 -7.5036 1.00000
23 -6.9274 1.00000
24 -6.8163 1.00000
25 -6.7240 1.00001
26 -6.6192 1.00013
27 -6.1983 0.99987
28 -1.6328 -0.00000
29 -0.5297 0.00000
30 -0.1865 0.00000
31 -0.1374 0.00000
32 0.0490 0.00000
33 0.0985 0.00000
34 0.1065 0.00000
35 0.2479 0.00000
36 0.2870 0.00000
37 0.2965 0.00000
38 0.3535 0.00000
39 0.4522 0.00000
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41 0.4652 0.00000
42 0.4797 0.00000
43 0.5009 0.00000
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45 0.5504 0.00000
46 0.5892 0.00000
47 0.6510 0.00000
48 0.6628 0.00000
49 0.6917 0.00000
50 0.7131 0.00000
51 0.7380 0.00000
52 0.7889 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 -24.8019 1.00000
3 -24.7580 1.00000
4 -18.7990 1.00000
5 -17.1173 1.00000
6 -16.7025 1.00000
7 -16.4223 1.00000
8 -14.1527 1.00000
9 -12.9178 1.00000
10 -11.8319 1.00000
11 -11.5746 1.00000
12 -11.4144 1.00000
13 -10.8700 1.00000
14 -10.8043 1.00000
15 -10.6731 1.00000
16 -10.4993 1.00000
17 -10.4194 1.00000
18 -10.2392 1.00000
19 -9.6551 1.00000
20 -8.2873 1.00000
21 -7.7333 1.00000
22 -7.5036 1.00000
23 -6.9274 1.00000
24 -6.8163 1.00000
25 -6.7240 1.00001
26 -6.6192 1.00013
27 -6.1983 0.99987
28 -1.6328 -0.00000
29 -0.5297 0.00000
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31 -0.1374 0.00000
32 0.0490 0.00000
33 0.0985 0.00000
34 0.1065 0.00000
35 0.2479 0.00000
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47 0.6510 0.00000
48 0.6628 0.00000
49 0.6917 0.00000
50 0.7131 0.00000
51 0.7381 0.00000
52 0.7889 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.639 27.407 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.407 38.253 -0.007 0.011 -0.000 -0.012 0.021 -0.001
-0.005 -0.007 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.001
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.001 8.124
-0.009 -0.012 8.122 0.004 -0.000 15.162 0.007 -0.000
0.015 0.021 0.004 8.123 0.001 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.001 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.639 27.407 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.407 38.253 -0.007 0.011 -0.000 -0.012 0.021 -0.001
-0.005 -0.007 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.001
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.001 8.124
-0.009 -0.012 8.122 0.004 -0.000 15.162 0.007 -0.000
0.015 0.021 0.004 8.123 0.001 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.001 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.537 -5.945 -0.664 1.189 -0.142 0.285 -0.502 0.062
-5.945 3.253 0.491 -0.879 0.099 -0.194 0.340 -0.041
-0.664 0.491 5.217 0.602 0.042 -1.634 -0.305 -0.014
1.189 -0.879 0.602 5.335 0.242 -0.305 -1.666 -0.120
-0.142 0.099 0.042 0.242 5.572 -0.014 -0.120 -1.795
0.285 -0.194 -1.634 -0.305 -0.014 0.536 0.133 0.004
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total augmentation occupancy for first ion, spin component: 2
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0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
------------------------ 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 1190.81485 2153.85781 1287.98564 8.01439 -214.53554 -232.53509
Hartree 1756.25444 2753.64359 2040.54571 -12.78976 -187.97431 -193.88265
E(xc) -215.73333 -215.49267 -215.60068 0.24592 -0.02688 0.00523
Local -3504.95549 -5477.09800 -3901.46019 5.48122 404.22303 424.58422
n-local -87.93952 -93.87888 -95.58103 -1.83822 -1.62937 -1.87406
augment 13.57403 15.39947 15.64810 0.44026 0.26121 0.44840
Kinetic 843.99678 859.56845 864.38716 0.40601 -0.40932 3.15454
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0440852 -3.0560808 -3.1311334 -0.0401820 -0.0911799 -0.0994149
in kB -0.4064304 -0.4080320 -0.4180526 -0.0053649 -0.0121739 -0.0132734
external PRESSURE = -0.4108383 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 -.266E+02 0.499E+02 0.109E+02 0.278E+02 -.521E+02 0.791E-01 -.119E+01 0.218E+01 -.854E-03 0.816E-03 -.158E-02
0.163E+02 -.476E+01 0.148E+03 -.171E+02 0.224E+01 -.146E+03 0.769E+00 0.251E+01 -.199E+01 0.286E-03 -.194E-02 0.151E-02
-.668E+02 -.189E+03 0.822E+02 0.669E+02 0.189E+03 -.824E+02 -.168E+00 -.436E+00 0.172E+00 0.134E-02 -.224E-03 0.390E-02
0.883E+02 0.211E+03 -.746E+02 -.903E+02 -.216E+03 0.784E+02 0.202E+01 0.493E+01 -.386E+01 -.347E-02 -.853E-03 0.245E-02
-.234E+03 0.597E+02 0.258E+02 0.240E+03 -.615E+02 -.283E+02 -.596E+01 0.177E+01 0.244E+01 0.114E-02 0.225E-02 -.345E-02
0.221E+03 -.990E+02 -.290E+02 -.227E+03 0.101E+03 0.281E+02 0.618E+01 -.205E+01 0.941E+00 0.424E-03 -.849E-03 -.599E-02
0.168E+02 0.159E+02 0.823E+02 -.183E+02 -.181E+02 -.872E+02 0.152E+01 0.217E+01 0.492E+01 -.120E-03 -.440E-04 0.114E-03
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0.648E+02 0.566E+02 0.197E+02 -.693E+02 -.592E+02 -.220E+02 0.453E+01 0.251E+01 0.227E+01 -.634E-03 0.389E-04 0.915E-03
-.465E+02 0.714E+02 -.102E+02 0.475E+02 -.768E+02 0.111E+02 -.101E+01 0.542E+01 -.943E+00 0.694E-03 0.366E-03 -.523E-03
-.450E+02 0.100E+01 0.671E+02 0.452E+02 -.830E-01 -.726E+02 -.174E+00 -.930E+00 0.550E+01 -.162E-03 0.204E-03 -.637E-04
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0.771E+02 0.324E+02 -.153E+02 -.807E+02 -.367E+02 0.159E+02 0.358E+01 0.423E+01 -.596E+00 -.167E-04 -.300E-03 -.819E-03
0.434E+02 -.597E+02 -.489E+02 -.448E+02 0.638E+02 0.527E+02 0.138E+01 -.406E+01 -.370E+01 -.359E-03 0.724E-03 -.103E-02
0.458E+02 -.424E+02 0.533E+02 -.464E+02 0.445E+02 -.585E+02 0.583E+00 -.208E+01 0.514E+01 0.356E-03 -.728E-03 -.645E-03
0.706E+02 0.149E+03 0.210E+03 -.724E+02 -.149E+03 -.245E+03 0.182E+01 -.147E+00 0.344E+02 -.204E-02 -.602E-02 0.520E-02
-.140E+03 -.118E+02 -.212E+03 0.134E+03 0.194E+02 0.246E+03 0.529E+01 -.754E+01 -.335E+02 0.425E-02 -.871E-02 -.124E-01
0.293E+02 -.112E+03 -.235E+03 -.114E+02 0.117E+03 0.266E+03 -.179E+02 -.470E+01 -.306E+02 0.107E-03 0.724E-04 -.107E-01
-----------------------------------------------------------------------------------------------
0.651E+01 0.623E+01 0.255E+02 0.853E-13 0.568E-13 0.000E+00 -.651E+01 -.620E+01 -.255E+02 -.382E-03 -.162E-01 -.221E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23915 10.39085 10.27029 0.030056 0.007128 0.011076
6.45607 11.39057 8.71535 -0.003811 -0.007321 -0.003380
6.96662 12.63136 8.74243 0.007152 -0.004767 0.047521
5.13884 7.93146 10.64423 0.023276 -0.017283 -0.022354
8.88920 9.81432 10.51252 -0.007448 -0.019879 -0.044469
3.95719 11.55080 11.12338 0.032526 0.004857 0.004762
6.15941 10.96821 7.74803 0.001159 -0.003445 0.014938
7.09821 13.23326 7.83846 -0.002372 0.012099 -0.015605
7.27854 13.10184 9.68281 -0.010480 -0.004841 -0.064947
5.93313 7.17671 10.76147 0.011680 0.000140 0.014309
4.87006 8.31842 11.64148 0.002041 0.007151 -0.001559
4.25692 7.44580 10.20284 -0.023167 -0.015572 -0.006914
9.08308 8.74531 10.69730 -0.015484 -0.014221 -0.003989
8.90966 9.99700 9.42466 0.016865 -0.009605 -0.009468
9.69594 10.40142 10.97466 0.017609 0.016423 0.035729
3.25432 10.70963 11.24065 -0.011930 -0.022669 0.012508
3.68929 12.33885 11.84151 -0.008539 -0.001336 0.011580
3.85089 11.95531 10.10237 -0.003186 0.025508 -0.007517
5.56770 8.96934 9.76054 0.012603 0.037647 0.008397
7.65071 10.20288 11.09854 -0.070162 0.017319 0.012550
5.29689 11.14202 11.39747 0.001609 -0.007334 0.006831
-----------------------------------------------------------------------------------
total drift: -0.003841 0.009382 -0.016049
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5284729689 eV
energy without entropy= -116.5401898114 energy(sigma->0) = -116.53237858
d Force = 0.2006856E-03[ 0.188E-03, 0.213E-03] d Energy = 0.2071300E-03-0.644E-05
d Force = 0.5563947E+00[ 0.557E+00, 0.556E+00] d Ewald = 0.5563947E+00-0.507E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000207 1 .order -0.000201 -0.000213 -0.000188
(g-gl).g = 0.190E-02 g.g = 0.174E-02 gl.gl = 0.126E-02
g(Force) = 0.174E-02 g(Stress)= 0.000E+00 ortho =-0.163E-03
gamma = 1.50533
trial = 0.14232
opt step = 0.56928 (harmonic = 1.19666) maximal distance =0.00552021
next E = -116.529163 (d E = -0.00090)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2351050E-03 (-0.1180945E-01)
number of electron 54.0000003 magnetization -0.0000000
augmentation part 2.4814658 magnetization 0.0000000
free energy = -0.116528707012E+03 energy without entropy= -0.116540423102E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1283972E-03 (-0.2072569E-03)
number of electron 54.0000003 magnetization -0.0000000
augmentation part 2.4813679 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2541
1.2541
free energy = -0.116528835409E+03 energy without entropy= -0.116540554432E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.2559175E-05 (-0.7298006E-05)
number of electron 54.0000003 magnetization -0.0000000
augmentation part 2.4813679 magnetization 0.0000000
free energy = -0.116528832850E+03 energy without entropy= -0.116540552050E+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 -93.7835 2 -58.4352 3 -58.8543 4 -59.5628 5 -59.5249
6 -59.5281 7 -41.9149 8 -42.0591 9 -42.0042 10 -41.8278
11 -41.8752 12 -41.8546 13 -41.7725 14 -41.8317 15 -41.7711
16 -41.7989 17 -41.8079 18 -41.8207 19 -80.3202 20 -80.2435
21 -80.2321
E-fermi : -6.0294 XC(G=0): -0.2582 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4399 1.00000
2 -24.7921 1.00000
3 -24.7455 1.00000
4 -18.8017 1.00000
5 -17.1145 1.00000
6 -16.7023 1.00000
7 -16.4208 1.00000
8 -14.1493 1.00000
9 -12.9113 1.00000
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11 -11.5673 1.00000
12 -11.4100 1.00000
13 -10.8666 1.00000
14 -10.8030 1.00000
15 -10.6679 1.00000
16 -10.4978 1.00000
17 -10.4168 1.00000
18 -10.2302 1.00000
19 -9.6594 1.00000
20 -8.2872 1.00000
21 -7.7327 1.00000
22 -7.5067 1.00000
23 -6.9294 1.00000
24 -6.8164 1.00000
25 -6.7244 1.00001
26 -6.6176 1.00013
27 -6.1976 0.99987
28 -1.6303 -0.00000
29 -0.5312 0.00000
30 -0.1878 0.00000
31 -0.1395 0.00000
32 0.0481 0.00000
33 0.0983 0.00000
34 0.1053 0.00000
35 0.2466 0.00000
36 0.2899 0.00000
37 0.2935 0.00000
38 0.3514 0.00000
39 0.4548 0.00000
40 0.4629 0.00000
41 0.4653 0.00000
42 0.4796 0.00000
43 0.4995 0.00000
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48 0.6621 0.00000
49 0.6896 0.00000
50 0.7154 0.00000
51 0.7417 0.00000
52 0.7877 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4399 1.00000
2 -24.7921 1.00000
3 -24.7455 1.00000
4 -18.8017 1.00000
5 -17.1145 1.00000
6 -16.7023 1.00000
7 -16.4208 1.00000
8 -14.1493 1.00000
9 -12.9113 1.00000
10 -11.8260 1.00000
11 -11.5673 1.00000
12 -11.4100 1.00000
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18 -10.2302 1.00000
19 -9.6594 1.00000
20 -8.2872 1.00000
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23 -6.9294 1.00000
24 -6.8164 1.00000
25 -6.7244 1.00001
26 -6.6176 1.00013
27 -6.1976 0.99987
28 -1.6303 -0.00000
29 -0.5311 0.00000
30 -0.1878 0.00000
31 -0.1395 0.00000
32 0.0481 0.00000
33 0.0983 0.00000
34 0.1053 0.00000
35 0.2467 0.00000
36 0.2900 0.00000
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47 0.6506 0.00000
48 0.6621 0.00000
49 0.6896 0.00000
50 0.7155 0.00000
51 0.7417 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
19.638 27.407 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.407 38.252 -0.007 0.011 -0.000 -0.012 0.021 -0.001
-0.005 -0.007 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.001
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-0.009 -0.012 8.122 0.004 -0.000 15.162 0.007 -0.000
0.015 0.021 0.004 8.123 0.001 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.001 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.407 -0.005 0.008 -0.000 -0.009 0.015 -0.001
27.407 38.252 -0.007 0.011 -0.000 -0.012 0.021 -0.001
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0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.001
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-0.009 -0.012 8.122 0.004 -0.000 15.162 0.007 -0.000
0.015 0.021 0.004 8.123 0.001 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.001 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.522 -5.936 -0.667 1.186 -0.138 0.286 -0.500 0.061
-5.936 3.248 0.493 -0.877 0.098 -0.195 0.339 -0.041
-0.667 0.493 5.209 0.599 0.045 -1.631 -0.304 -0.015
1.186 -0.877 0.599 5.333 0.246 -0.303 -1.666 -0.121
-0.138 0.098 0.045 0.246 5.564 -0.015 -0.122 -1.792
0.286 -0.195 -1.631 -0.303 -0.015 0.535 0.132 0.004
-0.500 0.339 -0.304 -1.666 -0.122 0.132 0.542 0.051
0.061 -0.041 -0.015 -0.121 -1.792 0.004 0.051 0.604
total augmentation occupancy for first ion, spin component: 2
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0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
------------------------ 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 1188.80486 2153.08399 1289.09680 7.72371 -214.06824 -232.11928
Hartree 1754.94649 2752.77092 2041.22999 -13.17355 -187.60290 -193.74877
E(xc) -215.71628 -215.47210 -215.57900 0.24627 -0.02615 0.00576
Local -3501.75232 -5475.40360 -3903.22907 6.17480 403.41179 424.07833
n-local -87.90809 -93.84782 -95.52792 -1.84000 -1.63302 -1.86338
augment 13.57290 15.39397 15.63838 0.44148 0.26034 0.44674
Kinetic 843.99327 859.46314 864.17791 0.39949 -0.42188 3.11623
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1150132 -3.0673501 -3.2487697 -0.0277950 -0.0800498 -0.0843677
in kB -0.4159003 -0.4095366 -0.4337588 -0.0037110 -0.0106878 -0.0112643
external PRESSURE = -0.4197319 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 -.268E+02 0.500E+02 0.109E+02 0.280E+02 -.521E+02 0.596E-01 -.117E+01 0.218E+01 0.114E-02 0.141E-02 -.512E-02
0.165E+02 -.475E+01 0.148E+03 -.173E+02 0.222E+01 -.146E+03 0.774E+00 0.249E+01 -.198E+01 0.325E-02 -.611E-02 0.368E-02
-.667E+02 -.189E+03 0.823E+02 0.669E+02 0.189E+03 -.824E+02 -.164E+00 -.412E+00 0.143E+00 0.568E-02 -.158E-02 0.123E-01
0.881E+02 0.211E+03 -.745E+02 -.901E+02 -.216E+03 0.783E+02 0.202E+01 0.494E+01 -.386E+01 -.682E-02 -.279E-02 0.606E-02
-.234E+03 0.598E+02 0.259E+02 0.240E+03 -.616E+02 -.284E+02 -.595E+01 0.179E+01 0.247E+01 0.781E-02 0.511E-02 -.113E-01
0.221E+03 -.989E+02 -.290E+02 -.227E+03 0.101E+03 0.281E+02 0.619E+01 -.205E+01 0.939E+00 0.258E-02 -.161E-02 -.170E-01
0.167E+02 0.160E+02 0.823E+02 -.182E+02 -.182E+02 -.872E+02 0.151E+01 0.219E+01 0.492E+01 0.213E-03 -.160E-03 0.418E-03
-.143E+02 -.529E+02 0.600E+02 0.150E+02 0.559E+02 -.646E+02 -.670E+00 -.309E+01 0.469E+01 0.148E-02 0.679E-03 0.311E-02
-.292E+02 -.607E+02 -.341E+02 0.308E+02 0.632E+02 0.389E+02 -.162E+01 -.244E+01 -.485E+01 -.306E-03 -.246E-02 0.195E-02
-.338E+02 0.768E+02 -.148E+02 0.378E+02 -.806E+02 0.154E+02 -.403E+01 0.384E+01 -.602E+00 -.164E-02 -.108E-02 0.946E-03
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0.647E+02 0.567E+02 0.198E+02 -.693E+02 -.592E+02 -.221E+02 0.453E+01 0.251E+01 0.228E+01 -.116E-02 -.181E-04 0.257E-02
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-.450E+02 0.913E+00 0.671E+02 0.452E+02 0.138E-01 -.726E+02 -.178E+00 -.940E+00 0.550E+01 0.324E-03 0.320E-03 -.184E-03
-.793E+02 -.276E+02 -.274E+02 0.835E+02 0.306E+02 0.298E+02 -.414E+01 -.300E+01 -.238E+01 0.723E-04 0.128E-02 -.336E-02
0.771E+02 0.325E+02 -.152E+02 -.807E+02 -.367E+02 0.158E+02 0.357E+01 0.423E+01 -.592E+00 -.123E-03 -.113E-02 -.223E-02
0.434E+02 -.596E+02 -.491E+02 -.447E+02 0.637E+02 0.528E+02 0.137E+01 -.405E+01 -.371E+01 -.843E-03 0.259E-02 -.258E-02
0.458E+02 -.425E+02 0.532E+02 -.464E+02 0.446E+02 -.584E+02 0.583E+00 -.209E+01 0.513E+01 0.130E-02 -.169E-02 -.230E-02
0.707E+02 0.149E+03 0.210E+03 -.725E+02 -.149E+03 -.245E+03 0.186E+01 -.152E+00 0.344E+02 -.568E-03 -.182E-01 0.153E-01
-.140E+03 -.122E+02 -.212E+03 0.135E+03 0.198E+02 0.246E+03 0.521E+01 -.758E+01 -.336E+02 0.136E-01 -.259E-01 -.353E-01
0.293E+02 -.112E+03 -.235E+03 -.115E+02 0.117E+03 0.265E+03 -.179E+02 -.468E+01 -.306E+02 0.673E-02 -.597E-03 -.300E-01
-----------------------------------------------------------------------------------------------
0.651E+01 0.621E+01 0.256E+02 0.782E-13 -.284E-13 -.568E-13 -.655E+01 -.615E+01 -.256E+02 0.348E-01 -.526E-01 -.653E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23941 10.39174 10.27019 0.013078 0.013840 0.028822
6.45550 11.39143 8.71493 -0.009364 -0.048457 0.007592
6.96598 12.63151 8.74058 0.028246 0.055863 0.002932
5.13988 7.93132 10.64347 0.016498 0.004353 -0.034006
8.88940 9.81312 10.51262 -0.030597 0.000667 0.000872
3.95603 11.55107 11.12496 0.060341 -0.004248 0.011811
6.16024 10.96668 7.74814 -0.003270 0.002277 0.016821
7.09675 13.23189 7.83380 -0.004381 -0.007968 0.023443
7.27967 13.10457 9.67930 -0.017739 -0.010902 -0.066880
5.93474 7.17784 10.76107 0.019254 -0.008000 0.014327
4.86983 8.31788 11.64056 0.002440 0.008254 -0.002647
4.25880 7.44573 10.20059 -0.024264 -0.021265 -0.003267
9.08017 8.74351 10.69836 -0.014104 -0.005546 -0.014136
8.91059 9.99761 9.42510 0.014694 -0.013938 -0.005680
9.69653 10.39886 10.97731 0.005477 0.004207 0.022426
3.25371 10.70920 11.24134 -0.011208 -0.017484 0.010782
3.69015 12.33727 11.84565 -0.019404 0.001898 0.007641
3.84956 11.95768 10.10462 -0.002600 0.023004 -0.000155
5.56796 8.97026 9.75965 0.015489 0.031682 0.022477
7.65032 10.20426 11.10001 -0.032927 0.002635 -0.021983
5.29659 11.14192 11.39872 -0.005660 -0.010874 -0.021191
-----------------------------------------------------------------------------------
total drift: -0.000960 0.008502 -0.024325
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5288328496 eV
energy without entropy= -116.5405520497 energy(sigma->0) = -116.53273925
d Force = 0.3629916E-03[ 0.162E-03, 0.564E-03] d Energy = 0.3598806E-03 0.311E-05
d Force = 0.1672623E+01[ 0.168E+01, 0.167E+01] d Ewald = 0.1672625E+01-0.138E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2546984E-04 (-0.1859012E-02)
number of electron 54.0000002 magnetization -0.0000000
augmentation part 2.4809111 magnetization -0.0000000
free energy = -0.116528860879E+03 energy without entropy= -0.116540578944E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 2) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1627058E-04 (-0.2975938E-04)
number of electron 54.0000002 magnetization -0.0000000
augmentation part 2.4808640 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4058
1.4058
free energy = -0.116528877149E+03 energy without entropy= -0.116540596634E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 3) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1194681E-05 (-0.1060587E-05)
number of electron 54.0000002 magnetization -0.0000000
augmentation part 2.4808640 magnetization -0.0000000
free energy = -0.116528878344E+03 energy without entropy= -0.116540598520E+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 -93.7825 2 -58.4353 3 -58.8549 4 -59.5632 5 -59.5268
6 -59.5267 7 -41.9154 8 -42.0517 9 -42.0066 10 -41.8294
11 -41.8764 12 -41.8560 13 -41.7735 14 -41.8365 15 -41.7720
16 -41.7976 17 -41.8056 18 -41.8218 19 -80.3195 20 -80.2413
21 -80.2290
E-fermi : -6.0285 XC(G=0): -0.2579 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4355 1.00000
2 -24.7881 1.00000
3 -24.7398 1.00000
4 -18.8026 1.00000
5 -17.1131 1.00000
6 -16.7024 1.00000
7 -16.4199 1.00000
8 -14.1481 1.00000
9 -12.9087 1.00000
10 -11.8237 1.00000
11 -11.5640 1.00000
12 -11.4080 1.00000
13 -10.8651 1.00000
14 -10.8027 1.00000
15 -10.6655 1.00000
16 -10.4975 1.00000
17 -10.4154 1.00000
18 -10.2260 1.00000
19 -9.6611 1.00000
20 -8.2869 1.00000
21 -7.7323 1.00000
22 -7.5076 1.00000
23 -6.9301 1.00000
24 -6.8158 1.00000
25 -6.7241 1.00001
26 -6.6164 1.00013
27 -6.1968 0.99986
28 -1.6295 -0.00000
29 -0.5326 0.00000
30 -0.1905 0.00000
31 -0.1413 0.00000
32 0.0472 0.00000
33 0.0968 0.00000
34 0.1054 0.00000
35 0.2451 0.00000
36 0.2919 0.00000
37 0.2953 0.00000
38 0.3489 0.00000
39 0.4569 0.00000
40 0.4633 0.00000
41 0.4649 0.00000
42 0.4783 0.00000
43 0.4975 0.00000
44 0.5199 0.00000
45 0.5550 0.00000
46 0.5931 0.00000
47 0.6507 0.00000
48 0.6637 0.00000
49 0.6911 0.00000
50 0.7184 0.00000
51 0.7448 0.00000
52 0.7890 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 -24.7881 1.00000
3 -24.7398 1.00000
4 -18.8026 1.00000
5 -17.1131 1.00000
6 -16.7024 1.00000
7 -16.4199 1.00000
8 -14.1481 1.00000
9 -12.9087 1.00000
10 -11.8237 1.00000
11 -11.5640 1.00000
12 -11.4080 1.00000
13 -10.8651 1.00000
14 -10.8027 1.00000
15 -10.6655 1.00000
16 -10.4975 1.00000
17 -10.4154 1.00000
18 -10.2260 1.00000
19 -9.6611 1.00000
20 -8.2869 1.00000
21 -7.7323 1.00000
22 -7.5076 1.00000
23 -6.9301 1.00000
24 -6.8158 1.00000
25 -6.7241 1.00001
26 -6.6164 1.00013
27 -6.1968 0.99986
28 -1.6295 -0.00000
29 -0.5326 0.00000
30 -0.1905 0.00000
31 -0.1413 0.00000
32 0.0472 0.00000
33 0.0968 0.00000
34 0.1054 0.00000
35 0.2451 0.00000
36 0.2919 0.00000
37 0.2953 0.00000
38 0.3490 0.00000
39 0.4570 0.00000
40 0.4633 0.00000
41 0.4649 0.00000
42 0.4783 0.00000
43 0.4975 0.00000
44 0.5199 0.00000
45 0.5550 0.00000
46 0.5931 0.00000
47 0.6507 0.00000
48 0.6637 0.00000
49 0.6912 0.00000
50 0.7184 0.00000
51 0.7448 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
19.638 27.406 -0.005 0.008 -0.000 -0.009 0.015 -0.000
27.406 38.252 -0.007 0.011 -0.000 -0.012 0.021 -0.001
-0.005 -0.007 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.001
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.001 8.124
-0.009 -0.012 8.122 0.004 -0.000 15.162 0.007 -0.000
0.015 0.021 0.004 8.123 0.001 0.007 15.164 0.003
-0.000 -0.001 -0.000 0.001 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.005 0.008 -0.000 -0.009 0.015 -0.000
27.406 38.252 -0.007 0.011 -0.000 -0.012 0.021 -0.001
-0.005 -0.007 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.001
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.001 8.124
-0.009 -0.012 8.122 0.004 -0.000 15.162 0.007 -0.000
0.015 0.021 0.004 8.123 0.001 0.007 15.164 0.003
-0.000 -0.001 -0.000 0.001 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.517 -5.933 -0.668 1.184 -0.138 0.286 -0.500 0.061
-5.933 3.246 0.494 -0.875 0.097 -0.195 0.339 -0.040
-0.668 0.494 5.206 0.597 0.046 -1.630 -0.304 -0.016
1.184 -0.875 0.597 5.333 0.248 -0.303 -1.665 -0.122
-0.138 0.097 0.046 0.248 5.560 -0.016 -0.122 -1.791
0.286 -0.195 -1.630 -0.303 -0.016 0.534 0.132 0.005
-0.500 0.339 -0.304 -1.665 -0.122 0.132 0.542 0.052
0.061 -0.040 -0.016 -0.122 -1.791 0.005 0.052 0.603
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1187.99511 2152.77169 1289.54337 7.60731 -213.88083 -231.95192
Hartree 1754.42337 2752.41482 2041.49255 -13.32271 -187.45698 -193.69601
E(xc) -215.70886 -215.46329 -215.57002 0.24652 -0.02589 0.00595
Local -3500.46961 -5474.71859 -3903.92927 6.44980 403.09059 423.87788
n-local -87.89453 -93.83508 -95.50447 -1.84103 -1.63607 -1.85895
augment 13.57188 15.39171 15.63418 0.44201 0.26001 0.44614
Kinetic 843.98688 859.42251 864.08797 0.39621 -0.42694 3.10057
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1516225 -3.0720893 -3.3015308 -0.0218891 -0.0760990 -0.0763495
in kB -0.4207882 -0.4101693 -0.4408032 -0.0029225 -0.0101603 -0.0101938
external PRESSURE = -0.4239202 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 -.269E+02 0.500E+02 0.109E+02 0.281E+02 -.521E+02 0.500E-01 -.117E+01 0.218E+01 0.147E-02 -.151E-03 -.262E-02
0.166E+02 -.475E+01 0.148E+03 -.174E+02 0.221E+01 -.146E+03 0.776E+00 0.248E+01 -.198E+01 0.185E-02 -.252E-02 0.514E-03
-.667E+02 -.189E+03 0.823E+02 0.669E+02 0.189E+03 -.825E+02 -.164E+00 -.403E+00 0.135E+00 0.246E-02 -.112E-02 0.362E-02
0.880E+02 0.211E+03 -.744E+02 -.900E+02 -.216E+03 0.783E+02 0.201E+01 0.494E+01 -.386E+01 -.184E-02 -.233E-02 0.200E-02
-.234E+03 0.598E+02 0.259E+02 0.240E+03 -.616E+02 -.284E+02 -.595E+01 0.180E+01 0.247E+01 0.378E-02 0.821E-03 -.459E-02
0.221E+03 -.988E+02 -.290E+02 -.227E+03 0.101E+03 0.281E+02 0.619E+01 -.205E+01 0.938E+00 0.343E-03 -.588E-03 -.577E-02
0.167E+02 0.160E+02 0.823E+02 -.182E+02 -.182E+02 -.872E+02 0.151E+01 0.219E+01 0.492E+01 0.263E-03 -.125E-03 0.398E-04
-.143E+02 -.528E+02 0.600E+02 0.150E+02 0.559E+02 -.646E+02 -.666E+00 -.308E+01 0.469E+01 0.648E-03 0.163E-03 0.103E-02
-.292E+02 -.608E+02 -.341E+02 0.308E+02 0.632E+02 0.389E+02 -.162E+01 -.244E+01 -.485E+01 0.691E-04 -.910E-03 0.644E-03
-.338E+02 0.768E+02 -.148E+02 0.378E+02 -.806E+02 0.154E+02 -.403E+01 0.384E+01 -.603E+00 -.419E-03 -.561E-03 0.275E-03
0.328E+02 0.185E+02 -.719E+02 -.341E+02 -.166E+02 0.770E+02 0.139E+01 -.190E+01 -.508E+01 -.139E-03 -.790E-03 -.162E-03
0.647E+02 0.567E+02 0.198E+02 -.693E+02 -.592E+02 -.221E+02 0.453E+01 0.251E+01 0.228E+01 -.369E-03 -.204E-03 0.850E-03
-.462E+02 0.715E+02 -.103E+02 0.472E+02 -.769E+02 0.112E+02 -.983E+00 0.542E+01 -.952E+00 0.113E-02 0.301E-03 -.738E-03
-.450E+02 0.876E+00 0.670E+02 0.452E+02 0.527E-01 -.725E+02 -.179E+00 -.945E+00 0.550E+01 0.277E-03 -.500E-04 -.172E-03
-.793E+02 -.275E+02 -.274E+02 0.835E+02 0.305E+02 0.298E+02 -.414E+01 -.300E+01 -.238E+01 0.146E-03 0.268E-03 -.137E-02
0.771E+02 0.325E+02 -.152E+02 -.807E+02 -.367E+02 0.158E+02 0.357E+01 0.423E+01 -.590E+00 -.157E-03 -.463E-03 -.761E-03
0.433E+02 -.596E+02 -.492E+02 -.447E+02 0.636E+02 0.529E+02 0.136E+01 -.405E+01 -.372E+01 -.407E-03 0.908E-03 -.966E-03
0.458E+02 -.425E+02 0.532E+02 -.464E+02 0.446E+02 -.583E+02 0.583E+00 -.209E+01 0.513E+01 0.386E-03 -.594E-03 -.971E-03
0.707E+02 0.149E+03 0.210E+03 -.726E+02 -.149E+03 -.245E+03 0.188E+01 -.158E+00 0.344E+02 0.911E-03 -.664E-02 0.371E-02
-.140E+03 -.123E+02 -.212E+03 0.135E+03 0.199E+02 0.246E+03 0.518E+01 -.760E+01 -.336E+02 0.653E-02 -.897E-02 -.124E-01
0.294E+02 -.112E+03 -.235E+03 -.115E+02 0.117E+03 0.265E+03 -.179E+02 -.466E+01 -.306E+02 0.209E-02 -.852E-03 -.101E-01
-----------------------------------------------------------------------------------------------
0.654E+01 0.617E+01 0.256E+02 0.711E-14 0.711E-13 0.114E-12 -.656E+01 -.614E+01 -.256E+02 0.190E-01 -.244E-01 -.280E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23952 10.39210 10.27016 0.005582 0.015498 0.037370
6.45526 11.39178 8.71476 -0.011487 -0.065721 0.011321
6.96573 12.63157 8.73984 0.036630 0.080615 -0.014455
5.14030 7.93127 10.64316 0.013618 0.014108 -0.039121
8.88949 9.81263 10.51267 -0.039954 0.009119 0.019630
3.95556 11.55118 11.12559 0.071972 -0.008084 0.015947
6.16058 10.96606 7.74819 -0.004796 0.004751 0.017244
7.09616 13.23134 7.83192 -0.004996 -0.015970 0.038609
7.28012 13.10567 9.67788 -0.020846 -0.013929 -0.069043
5.93539 7.17829 10.76091 0.022723 -0.011395 0.013817
4.86974 8.31767 11.64019 0.002851 0.008444 -0.004383
4.25956 7.44570 10.19968 -0.024362 -0.023381 -0.002311
9.07899 8.74278 10.69879 -0.013355 -0.001957 -0.018766
8.91097 9.99786 9.42528 0.014225 -0.015918 -0.003941
9.69677 10.39782 10.97838 0.000130 -0.001507 0.016256
3.25346 10.70902 11.24161 -0.011019 -0.015680 0.009538
3.69049 12.33663 11.84732 -0.023883 0.003861 0.006408
3.84902 11.95864 10.10553 -0.001928 0.021999 0.002621
5.56806 8.97062 9.75929 0.016977 0.029587 0.025324
7.65016 10.20482 11.10061 -0.019010 -0.002024 -0.031880
5.29648 11.14189 11.39922 -0.009075 -0.012417 -0.030185
-----------------------------------------------------------------------------------
total drift: -0.003287 0.008575 -0.015808
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5288783439 eV
energy without entropy= -116.5405985201 energy(sigma->0) = -116.53278507
d Force = 0.3659513E-04[ 0.791E-05, 0.653E-04] d Energy = 0.4549427E-04-0.890E-05
d Force = 0.6754642E+00[ 0.676E+00, 0.675E+00] d Ewald = 0.6754643E+00-0.907E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 172( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3402188E-03 (-0.4243286E-02)
number of electron 54.0000000 magnetization -0.0000000
augmentation part 2.4805401 magnetization -0.0000000
free energy = -0.116529217368E+03 energy without entropy= -0.116540934512E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 172( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.4166261E-04 (-0.7388247E-04)
number of electron 54.0000000 magnetization -0.0000000
augmentation part 2.4808435 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2014
1.2014
free energy = -0.116529259031E+03 energy without entropy= -0.116540977151E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 172( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.6268011E-05 (-0.3546436E-05)
number of electron 54.0000000 magnetization -0.0000000
augmentation part 2.4808435 magnetization -0.0000000
free energy = -0.116529252763E+03 energy without entropy= -0.116540970919E+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 -93.7813 2 -58.4370 3 -58.8552 4 -59.5633 5 -59.5300
6 -59.5272 7 -41.9193 8 -42.0576 9 -42.0181 10 -41.8285
11 -41.8705 12 -41.8525 13 -41.7740 14 -41.8365 15 -41.7678
16 -41.7889 17 -41.8022 18 -41.8157 19 -80.3173 20 -80.2425
21 -80.2301
E-fermi : -6.0281 XC(G=0): -0.2582 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4366 1.00000
2 -24.7869 1.00000
3 -24.7422 1.00000
4 -18.7958 1.00000
5 -17.1120 1.00000
6 -16.7001 1.00000
7 -16.4176 1.00000
8 -14.1540 1.00000
9 -12.9091 1.00000
10 -11.8230 1.00000
11 -11.5642 1.00000
12 -11.4084 1.00000
13 -10.8626 1.00000
14 -10.8015 1.00000
15 -10.6639 1.00000
16 -10.4967 1.00000
17 -10.4121 1.00000
18 -10.2253 1.00000
19 -9.6593 1.00000
20 -8.2907 1.00000
21 -7.7319 1.00000
22 -7.5074 1.00000
23 -6.9254 1.00000
24 -6.8165 1.00000
25 -6.7240 1.00000
26 -6.6167 1.00013
27 -6.1964 0.99987
28 -1.6365 -0.00000
29 -0.5330 0.00000
30 -0.1910 0.00000
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35 0.2437 0.00000
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46 0.5913 0.00000
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48 0.6654 0.00000
49 0.6908 0.00000
50 0.7179 0.00000
51 0.7441 0.00000
52 0.7901 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4366 1.00000
2 -24.7869 1.00000
3 -24.7422 1.00000
4 -18.7958 1.00000
5 -17.1120 1.00000
6 -16.7001 1.00000
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12 -11.4084 1.00000
13 -10.8626 1.00000
14 -10.8015 1.00000
15 -10.6639 1.00000
16 -10.4967 1.00000
17 -10.4121 1.00000
18 -10.2253 1.00000
19 -9.6593 1.00000
20 -8.2907 1.00000
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23 -6.9254 1.00000
24 -6.8165 1.00000
25 -6.7240 1.00000
26 -6.6167 1.00013
27 -6.1964 0.99987
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51 0.7441 0.00000
52 0.7901 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.005 0.008 -0.000 -0.009 0.015 -0.000
27.406 38.252 -0.006 0.011 -0.000 -0.012 0.021 -0.001
-0.005 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.009 -0.012 8.122 0.004 -0.000 15.162 0.007 -0.000
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.000 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.005 0.008 -0.000 -0.009 0.015 -0.000
27.406 38.252 -0.006 0.011 -0.000 -0.012 0.021 -0.001
-0.005 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.009 -0.012 8.122 0.004 -0.000 15.162 0.007 -0.000
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.000 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.528 -5.940 -0.669 1.186 -0.135 0.287 -0.501 0.059
-5.940 3.250 0.494 -0.877 0.096 -0.195 0.339 -0.040
-0.669 0.494 5.206 0.597 0.045 -1.629 -0.304 -0.015
1.186 -0.877 0.597 5.339 0.250 -0.303 -1.668 -0.123
-0.135 0.096 0.045 0.250 5.567 -0.015 -0.123 -1.793
0.287 -0.195 -1.629 -0.303 -0.015 0.534 0.132 0.005
-0.501 0.339 -0.304 -1.668 -0.123 0.132 0.543 0.052
0.059 -0.040 -0.015 -0.123 -1.793 0.005 0.052 0.604
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
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0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
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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 1187.54173 2152.38939 1290.08455 7.06369 -213.65655 -231.84703
Hartree 1753.95497 2752.26089 2041.81666 -13.56973 -187.25399 -193.70150
E(xc) -215.70175 -215.45556 -215.56284 0.24599 -0.02606 0.00582
Local -3499.54710 -5474.25264 -3904.76756 7.16816 402.66353 423.79710
n-local -87.86284 -93.81614 -95.48204 -1.84889 -1.63566 -1.85516
augment 13.57371 15.39308 15.63601 0.44435 0.25993 0.44585
Kinetic 843.92202 859.36106 864.03060 0.42652 -0.42015 3.09819
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1751092 -3.1757745 -3.3004758 -0.0699108 -0.0689468 -0.0567372
in kB -0.4239240 -0.4240128 -0.4406623 -0.0093341 -0.0092054 -0.0075753
external PRESSURE = -0.4295330 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 -.271E+02 0.500E+02 0.109E+02 0.283E+02 -.521E+02 0.330E-01 -.116E+01 0.218E+01 0.243E-02 0.754E-03 0.259E-02
0.166E+02 -.502E+01 0.148E+03 -.173E+02 0.252E+01 -.146E+03 0.793E+00 0.251E+01 -.198E+01 0.696E-02 0.811E-02 0.256E-02
-.666E+02 -.189E+03 0.824E+02 0.668E+02 0.189E+03 -.825E+02 -.182E+00 -.440E+00 0.120E+00 0.168E-02 -.604E-02 0.802E-02
0.880E+02 0.211E+03 -.743E+02 -.900E+02 -.216E+03 0.781E+02 0.201E+01 0.495E+01 -.385E+01 -.318E-02 -.234E-02 0.505E-02
-.234E+03 0.599E+02 0.259E+02 0.240E+03 -.617E+02 -.284E+02 -.594E+01 0.181E+01 0.248E+01 0.549E-02 0.367E-02 -.401E-02
0.221E+03 -.989E+02 -.290E+02 -.227E+03 0.101E+03 0.281E+02 0.618E+01 -.206E+01 0.938E+00 0.170E-02 -.111E-02 -.741E-02
0.166E+02 0.161E+02 0.823E+02 -.182E+02 -.183E+02 -.872E+02 0.151E+01 0.220E+01 0.492E+01 0.246E-03 0.183E-03 -.121E-02
-.143E+02 -.527E+02 0.601E+02 0.149E+02 0.558E+02 -.647E+02 -.662E+00 -.307E+01 0.470E+01 0.114E-02 0.907E-03 0.130E-02
-.292E+02 -.608E+02 -.341E+02 0.309E+02 0.632E+02 0.389E+02 -.163E+01 -.246E+01 -.486E+01 0.246E-03 -.124E-02 0.248E-02
-.338E+02 0.767E+02 -.148E+02 0.379E+02 -.806E+02 0.154E+02 -.403E+01 0.384E+01 -.608E+00 -.116E-02 -.191E-03 0.805E-03
0.328E+02 0.186E+02 -.719E+02 -.342E+02 -.167E+02 0.769E+02 0.139E+01 -.190E+01 -.507E+01 0.193E-03 -.979E-03 -.322E-03
0.647E+02 0.567E+02 0.198E+02 -.692E+02 -.592E+02 -.221E+02 0.452E+01 0.250E+01 0.228E+01 0.138E-04 0.253E-03 0.195E-02
-.462E+02 0.715E+02 -.103E+02 0.471E+02 -.769E+02 0.112E+02 -.975E+00 0.541E+01 -.953E+00 0.176E-02 0.103E-02 -.680E-03
-.451E+02 0.843E+00 0.670E+02 0.453E+02 0.872E-01 -.725E+02 -.185E+00 -.947E+00 0.549E+01 0.639E-03 0.131E-03 0.854E-03
-.793E+02 -.274E+02 -.275E+02 0.834E+02 0.304E+02 0.299E+02 -.413E+01 -.298E+01 -.239E+01 -.422E-03 0.516E-03 -.207E-02
0.771E+02 0.324E+02 -.152E+02 -.806E+02 -.367E+02 0.158E+02 0.357E+01 0.422E+01 -.586E+00 0.723E-03 0.974E-04 -.112E-02
0.433E+02 -.595E+02 -.493E+02 -.447E+02 0.636E+02 0.530E+02 0.136E+01 -.404E+01 -.373E+01 0.184E-03 0.104E-02 -.164E-02
0.458E+02 -.426E+02 0.531E+02 -.464E+02 0.447E+02 -.582E+02 0.588E+00 -.209E+01 0.512E+01 0.783E-03 -.117E-02 -.404E-03
0.708E+02 0.149E+03 0.210E+03 -.726E+02 -.149E+03 -.245E+03 0.189E+01 -.197E+00 0.344E+02 -.278E-02 -.184E-01 0.563E-02
-.140E+03 -.125E+02 -.212E+03 0.135E+03 0.201E+02 0.246E+03 0.514E+01 -.762E+01 -.336E+02 0.153E-01 -.128E-01 -.511E-02
0.294E+02 -.112E+03 -.235E+03 -.115E+02 0.117E+03 0.265E+03 -.179E+02 -.462E+01 -.306E+02 0.104E-01 0.415E-02 -.132E-02
-----------------------------------------------------------------------------------------------
0.659E+01 0.618E+01 0.256E+02 -.284E-13 0.426E-13 0.000E+00 -.663E+01 -.615E+01 -.256E+02 0.423E-01 -.234E-01 0.594E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23974 10.39279 10.27058 -0.007637 0.011988 0.025929
6.45480 11.39143 8.71467 0.026864 0.015103 0.025216
6.96584 12.63267 8.73863 -0.006444 -0.019548 -0.037940
5.14105 7.93137 10.64225 0.003004 0.015669 -0.026831
8.88910 9.81208 10.51297 -0.031647 0.017088 0.033327
3.95582 11.55123 11.12667 0.040724 -0.011632 0.012711
6.16098 10.96527 7.74847 -0.010380 0.001085 0.008394
7.09529 13.23038 7.82982 -0.001245 -0.005714 0.028612
7.28048 13.10700 9.67506 -0.012293 0.002131 -0.038076
5.93657 7.17877 10.76086 0.020189 -0.008435 0.009683
4.86964 8.31748 11.63962 0.004981 0.004718 -0.014488
4.26029 7.44536 10.19840 -0.014359 -0.019544 0.000436
9.07721 8.74176 10.69914 -0.014715 0.005432 -0.022089
8.91166 9.99800 9.42548 0.011179 -0.016880 0.004614
9.69710 10.39639 10.98005 -0.013784 -0.011644 0.006500
3.25298 10.70859 11.24212 0.003014 0.000712 0.005777
3.69066 12.33581 11.84970 -0.022503 0.000027 0.001084
3.84825 11.96023 10.10682 0.001874 0.016152 0.014736
5.56842 8.97151 9.75912 0.015842 0.020260 0.025818
7.64970 10.20556 11.10102 0.008095 -0.007415 -0.034894
5.29620 11.14168 11.39954 -0.000758 -0.009554 -0.028519
-----------------------------------------------------------------------------------
total drift: -0.003364 0.003813 -0.016202
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5292527626 eV
energy without entropy= -116.5409709188 energy(sigma->0) = -116.53315881
d Force = 0.3777427E-03[ 0.232E-03, 0.524E-03] d Energy = 0.3744187E-03 0.332E-05
d Force = 0.2945017E+00[ 0.295E+00, 0.294E+00] d Ewald = 0.2945018E+00-0.114E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000374 1 .order -0.000378 -0.000524 -0.000232
(g-gl).g = 0.158E-02 g.g = 0.196E-02 gl.gl = 0.174E-02
g(Force) = 0.196E-02 g(Stress)= 0.000E+00 ortho = 0.460E-04
gamma = 0.90285
trial = 0.26212
opt step = 0.47028 (harmonic = 0.47028) maximal distance =0.00426261
next E = -116.529348 (d E = -0.00047)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 173( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6514201E-04 (-0.2641606E-02)
number of electron 53.9999998 magnetization -0.0000000
augmentation part 2.4803656 magnetization -0.0000000
free energy = -0.116529324173E+03 energy without entropy= -0.116541040057E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 173( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2316016E-04 (-0.4451939E-04)
number of electron 53.9999998 magnetization -0.0000000
augmentation part 2.4806583 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2408
1.2408
free energy = -0.116529347333E+03 energy without entropy= -0.116541064283E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 173( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.3035375E-05 (-0.1948335E-05)
number of electron 53.9999998 magnetization -0.0000000
augmentation part 2.4806583 magnetization -0.0000000
free energy = -0.116529344297E+03 energy without entropy= -0.116541061460E+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 -93.7798 2 -58.4375 3 -58.8554 4 -59.5636 5 -59.5331
6 -59.5276 7 -41.9216 8 -42.0604 9 -42.0279 10 -41.8273
11 -41.8669 12 -41.8499 13 -41.7745 14 -41.8377 15 -41.7656
16 -41.7820 17 -41.7985 18 -41.8116 19 -80.3163 20 -80.2447
21 -80.2316
E-fermi : -6.0284 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 -25.4380 1.00000
2 -24.7865 1.00000
3 -24.7446 1.00000
4 -18.7905 1.00000
5 -17.1114 1.00000
6 -16.6984 1.00000
7 -16.4162 1.00000
8 -14.1578 1.00000
9 -12.9096 1.00000
10 -11.8228 1.00000
11 -11.5648 1.00000
12 -11.4085 1.00000
13 -10.8607 1.00000
14 -10.8008 1.00000
15 -10.6630 1.00000
16 -10.4964 1.00000
17 -10.4097 1.00000
18 -10.2251 1.00000
19 -9.6576 1.00000
20 -8.2936 1.00000
21 -7.7319 1.00000
22 -7.5077 1.00000
23 -6.9216 1.00000
24 -6.8174 1.00000
25 -6.7243 1.00000
26 -6.6173 1.00013
27 -6.1967 0.99987
28 -1.6416 -0.00000
29 -0.5327 0.00000
30 -0.1903 0.00000
31 -0.1412 0.00000
32 0.0477 0.00000
33 0.0961 0.00000
34 0.1055 0.00000
35 0.2430 0.00000
36 0.2934 0.00000
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38 0.3511 0.00000
39 0.4521 0.00000
40 0.4621 0.00000
41 0.4695 0.00000
42 0.4792 0.00000
43 0.4994 0.00000
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49 0.6908 0.00000
50 0.7171 0.00000
51 0.7422 0.00000
52 0.7918 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 -24.7865 1.00000
3 -24.7446 1.00000
4 -18.7905 1.00000
5 -17.1114 1.00000
6 -16.6984 1.00000
7 -16.4162 1.00000
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10 -11.8228 1.00000
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19 -9.6576 1.00000
20 -8.2936 1.00000
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23 -6.9216 1.00000
24 -6.8174 1.00000
25 -6.7243 1.00000
26 -6.6173 1.00013
27 -6.1967 0.99987
28 -1.6416 -0.00000
29 -0.5327 0.00000
30 -0.1903 0.00000
31 -0.1412 0.00000
32 0.0477 0.00000
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35 0.2430 0.00000
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47 0.6507 0.00000
48 0.6684 0.00000
49 0.6908 0.00000
50 0.7171 0.00000
51 0.7422 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
19.638 27.406 -0.005 0.008 -0.000 -0.009 0.015 -0.000
27.406 38.252 -0.006 0.011 -0.000 -0.012 0.021 -0.001
-0.005 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
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0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.000 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.005 0.008 -0.000 -0.009 0.015 -0.000
27.406 38.252 -0.006 0.011 -0.000 -0.012 0.021 -0.001
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0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.009 -0.012 8.122 0.004 -0.000 15.162 0.007 -0.000
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.000 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.538 -5.945 -0.670 1.189 -0.132 0.287 -0.502 0.058
-5.945 3.253 0.494 -0.878 0.094 -0.196 0.340 -0.039
-0.670 0.494 5.206 0.597 0.044 -1.629 -0.304 -0.015
1.189 -0.878 0.597 5.344 0.252 -0.303 -1.670 -0.124
-0.132 0.094 0.044 0.252 5.573 -0.015 -0.124 -1.795
0.287 -0.196 -1.629 -0.303 -0.015 0.534 0.132 0.004
-0.502 0.340 -0.304 -1.670 -0.124 0.132 0.543 0.052
0.058 -0.039 -0.015 -0.124 -1.795 0.004 0.052 0.605
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000
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0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1187.18136 2152.08549 1290.51406 6.63236 -213.47735 -231.76348
Hartree 1753.58551 2752.14634 2042.07265 -13.76201 -187.09183 -193.70582
E(xc) -215.69525 -215.44868 -215.55625 0.24556 -0.02621 0.00571
Local -3498.81453 -5473.89350 -3905.42693 7.73212 402.32174 423.73301
n-local -87.84075 -93.80291 -95.46605 -1.85435 -1.63588 -1.85238
augment 13.57559 15.39429 15.63768 0.44602 0.25988 0.44565
Kinetic 843.87513 859.31410 863.98945 0.44897 -0.41573 3.09643
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1888008 -3.2607337 -3.2912400 -0.1113327 -0.0653909 -0.0408881
in kB -0.4257520 -0.4353561 -0.4394292 -0.0148646 -0.0087306 -0.0054592
external PRESSURE = -0.4335124 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 -.272E+02 0.500E+02 0.110E+02 0.284E+02 -.521E+02 0.188E-01 -.115E+01 0.217E+01 0.256E-02 0.791E-03 0.193E-02
0.165E+02 -.522E+01 0.148E+03 -.173E+02 0.276E+01 -.146E+03 0.806E+00 0.253E+01 -.198E+01 0.579E-02 0.608E-02 0.230E-02
-.665E+02 -.188E+03 0.824E+02 0.666E+02 0.189E+03 -.826E+02 -.196E+00 -.468E+00 0.111E+00 0.179E-02 -.441E-02 0.653E-02
0.880E+02 0.211E+03 -.742E+02 -.900E+02 -.216E+03 0.780E+02 0.200E+01 0.495E+01 -.384E+01 -.196E-02 -.185E-02 0.406E-02
-.234E+03 0.599E+02 0.259E+02 0.240E+03 -.617E+02 -.283E+02 -.594E+01 0.182E+01 0.249E+01 0.484E-02 0.302E-02 -.321E-02
0.221E+03 -.989E+02 -.290E+02 -.227E+03 0.101E+03 0.281E+02 0.617E+01 -.206E+01 0.938E+00 0.170E-02 -.632E-03 -.575E-02
0.166E+02 0.161E+02 0.823E+02 -.181E+02 -.183E+02 -.872E+02 0.150E+01 0.220E+01 0.493E+01 0.327E-03 0.196E-03 -.820E-03
-.142E+02 -.526E+02 0.601E+02 0.149E+02 0.557E+02 -.648E+02 -.658E+00 -.307E+01 0.471E+01 0.960E-03 0.665E-03 0.116E-02
-.293E+02 -.608E+02 -.341E+02 0.309E+02 0.633E+02 0.389E+02 -.164E+01 -.247E+01 -.487E+01 0.250E-03 -.103E-02 0.195E-02
-.338E+02 0.767E+02 -.148E+02 0.379E+02 -.805E+02 0.155E+02 -.403E+01 0.384E+01 -.612E+00 -.743E-03 -.176E-03 0.661E-03
0.328E+02 0.186E+02 -.718E+02 -.342E+02 -.167E+02 0.769E+02 0.139E+01 -.190E+01 -.507E+01 0.275E-03 -.718E-03 -.138E-03
0.646E+02 0.567E+02 0.199E+02 -.692E+02 -.592E+02 -.221E+02 0.452E+01 0.250E+01 0.228E+01 0.304E-04 0.137E-03 0.150E-02
-.461E+02 0.715E+02 -.103E+02 0.471E+02 -.769E+02 0.112E+02 -.969E+00 0.541E+01 -.953E+00 0.143E-02 0.103E-02 -.547E-03
-.451E+02 0.817E+00 0.670E+02 0.453E+02 0.114E+00 -.724E+02 -.190E+00 -.949E+00 0.549E+01 0.573E-03 0.925E-04 0.890E-03
-.793E+02 -.273E+02 -.275E+02 0.834E+02 0.303E+02 0.299E+02 -.413E+01 -.298E+01 -.239E+01 -.416E-03 0.348E-03 -.169E-02
0.770E+02 0.324E+02 -.152E+02 -.806E+02 -.366E+02 0.157E+02 0.356E+01 0.422E+01 -.583E+00 0.709E-03 0.189E-03 -.854E-03
0.433E+02 -.595E+02 -.493E+02 -.447E+02 0.635E+02 0.530E+02 0.136E+01 -.404E+01 -.373E+01 0.287E-03 0.776E-03 -.134E-02
0.458E+02 -.426E+02 0.531E+02 -.464E+02 0.447E+02 -.582E+02 0.592E+00 -.210E+01 0.511E+01 0.727E-03 -.943E-03 -.183E-03
0.708E+02 0.149E+03 0.210E+03 -.727E+02 -.149E+03 -.245E+03 0.190E+01 -.229E+00 0.344E+02 -.103E-02 -.135E-01 0.464E-02
-.140E+03 -.127E+02 -.212E+03 0.135E+03 0.203E+02 0.246E+03 0.511E+01 -.764E+01 -.336E+02 0.130E-01 -.923E-02 -.434E-02
0.293E+02 -.112E+03 -.235E+03 -.115E+02 0.116E+03 0.265E+03 -.179E+02 -.459E+01 -.306E+02 0.840E-02 0.353E-02 -.125E-02
-----------------------------------------------------------------------------------------------
0.664E+01 0.617E+01 0.256E+02 0.000E+00 0.711E-13 0.568E-13 -.669E+01 -.616E+01 -.256E+02 0.395E-01 -.156E-01 0.552E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23991 10.39334 10.27091 -0.018725 0.008635 0.016368
6.45443 11.39115 8.71460 0.057774 0.080344 0.035308
6.96593 12.63354 8.73768 -0.041881 -0.099559 -0.057104
5.14165 7.93145 10.64152 -0.004993 0.017375 -0.017523
8.88879 9.81164 10.51321 -0.025471 0.023186 0.044322
3.95603 11.55126 11.12753 0.016117 -0.015225 0.011506
6.16130 10.96465 7.74870 -0.014879 -0.002017 0.000692
7.09459 13.22962 7.82816 0.001872 0.002857 0.019732
7.28077 13.10806 9.67282 -0.005160 0.015274 -0.012966
5.93751 7.17916 10.76082 0.017846 -0.005769 0.006121
4.86957 8.31732 11.63917 0.006967 0.001354 -0.023492
4.26088 7.44509 10.19738 -0.005671 -0.016116 0.002715
9.07579 8.74095 10.69942 -0.015661 0.011306 -0.024836
8.91222 9.99811 9.42563 0.008680 -0.017931 0.011601
9.69737 10.39524 10.98138 -0.025169 -0.019955 -0.001415
3.25260 10.70824 11.24252 0.014768 0.013975 0.002857
3.69080 12.33515 11.85158 -0.021265 -0.003308 -0.003353
3.84765 11.96149 10.10784 0.005306 0.011415 0.024591
5.56870 8.97220 9.75898 0.015438 0.013373 0.026152
7.64934 10.20614 11.10135 0.027398 -0.010480 -0.035524
5.29598 11.14151 11.39978 0.006711 -0.008734 -0.025751
-----------------------------------------------------------------------------------
total drift: -0.004864 0.002870 -0.012697
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5293442974 eV
energy without entropy= -116.5410614596 energy(sigma->0) = -116.53325002
d Force = 0.9413070E-04[ 0.418E-05, 0.184E-03] d Energy = 0.9153480E-04 0.260E-05
d Force = 0.2347878E+00[ 0.235E+00, 0.234E+00] d Ewald = 0.2347879E+00-0.599E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 174( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3481639E-03 (-0.4368330E-02)
number of electron 53.9999996 magnetization -0.0000000
augmentation part 2.4807124 magnetization -0.0000000
free energy = -0.116529695497E+03 energy without entropy= -0.116541414646E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 174( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3912581E-04 (-0.6783832E-04)
number of electron 53.9999996 magnetization -0.0000000
augmentation part 2.4813167 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2266
1.2266
free energy = -0.116529734622E+03 energy without entropy= -0.116541453600E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 174( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.5164681E-05 (-0.3794527E-05)
number of electron 53.9999996 magnetization -0.0000000
augmentation part 2.4813167 magnetization -0.0000000
free energy = -0.116529729458E+03 energy without entropy= -0.116541448047E+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 -93.7799 2 -58.4360 3 -58.8517 4 -59.5650 5 -59.5348
6 -59.5297 7 -41.9147 8 -42.0638 9 -42.0251 10 -41.8224
11 -41.8630 12 -41.8463 13 -41.7730 14 -41.8331 15 -41.7652
16 -41.7767 17 -41.7944 18 -41.8065 19 -80.3169 20 -80.2470
21 -80.2371
E-fermi : -6.0296 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 -25.4446 1.00000
2 -24.7905 1.00000
3 -24.7530 1.00000
4 -18.7938 1.00000
5 -17.1124 1.00000
6 -16.6966 1.00000
7 -16.4151 1.00000
8 -14.1560 1.00000
9 -12.9116 1.00000
10 -11.8258 1.00000
11 -11.5686 1.00000
12 -11.4091 1.00000
13 -10.8613 1.00000
14 -10.8013 1.00000
15 -10.6645 1.00000
16 -10.4961 1.00000
17 -10.4087 1.00000
18 -10.2285 1.00000
19 -9.6574 1.00000
20 -8.2908 1.00000
21 -7.7309 1.00000
22 -7.5075 1.00000
23 -6.9231 1.00000
24 -6.8164 1.00000
25 -6.7244 1.00001
26 -6.6181 1.00013
27 -6.1979 0.99987
28 -1.6367 -0.00000
29 -0.5324 0.00000
30 -0.1890 0.00000
31 -0.1411 0.00000
32 0.0488 0.00000
33 0.0949 0.00000
34 0.1059 0.00000
35 0.2434 0.00000
36 0.2922 0.00000
37 0.2973 0.00000
38 0.3546 0.00000
39 0.4519 0.00000
40 0.4613 0.00000
41 0.4703 0.00000
42 0.4800 0.00000
43 0.5009 0.00000
44 0.5182 0.00000
45 0.5522 0.00000
46 0.5900 0.00000
47 0.6497 0.00000
48 0.6713 0.00000
49 0.6920 0.00000
50 0.7163 0.00000
51 0.7398 0.00000
52 0.7917 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4446 1.00000
2 -24.7905 1.00000
3 -24.7530 1.00000
4 -18.7938 1.00000
5 -17.1124 1.00000
6 -16.6966 1.00000
7 -16.4151 1.00000
8 -14.1560 1.00000
9 -12.9116 1.00000
10 -11.8258 1.00000
11 -11.5686 1.00000
12 -11.4091 1.00000
13 -10.8613 1.00000
14 -10.8013 1.00000
15 -10.6645 1.00000
16 -10.4961 1.00000
17 -10.4087 1.00000
18 -10.2285 1.00000
19 -9.6574 1.00000
20 -8.2908 1.00000
21 -7.7309 1.00000
22 -7.5075 1.00000
23 -6.9231 1.00000
24 -6.8164 1.00000
25 -6.7244 1.00001
26 -6.6181 1.00013
27 -6.1979 0.99987
28 -1.6367 -0.00000
29 -0.5324 0.00000
30 -0.1890 0.00000
31 -0.1411 0.00000
32 0.0488 0.00000
33 0.0949 0.00000
34 0.1059 0.00000
35 0.2434 0.00000
36 0.2922 0.00000
37 0.2972 0.00000
38 0.3546 0.00000
39 0.4519 0.00000
40 0.4613 0.00000
41 0.4703 0.00000
42 0.4800 0.00000
43 0.5009 0.00000
44 0.5182 0.00000
45 0.5522 0.00000
46 0.5900 0.00000
47 0.6496 0.00000
48 0.6712 0.00000
49 0.6920 0.00000
50 0.7163 0.00000
51 0.7398 0.00000
52 0.7917 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.005 0.008 -0.000 -0.009 0.015 -0.000
27.406 38.252 -0.006 0.011 -0.000 -0.012 0.021 -0.001
-0.005 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.009 -0.012 8.122 0.004 -0.000 15.162 0.007 -0.001
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.000 -0.001 -0.000 0.002 8.124 -0.001 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.005 0.008 -0.000 -0.009 0.015 -0.000
27.406 38.252 -0.006 0.011 -0.000 -0.012 0.021 -0.001
-0.005 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.009 -0.012 8.122 0.004 -0.000 15.162 0.007 -0.001
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.000 -0.001 -0.000 0.002 8.124 -0.001 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.554 -5.956 -0.671 1.195 -0.134 0.287 -0.504 0.059
-5.956 3.259 0.495 -0.882 0.096 -0.196 0.342 -0.040
-0.671 0.495 5.210 0.600 0.041 -1.631 -0.305 -0.014
1.195 -0.882 0.600 5.350 0.250 -0.304 -1.672 -0.123
-0.134 0.096 0.041 0.250 5.582 -0.014 -0.123 -1.799
0.287 -0.196 -1.631 -0.304 -0.014 0.535 0.133 0.004
-0.504 0.342 -0.305 -1.672 -0.123 0.133 0.544 0.052
0.059 -0.040 -0.014 -0.123 -1.799 0.004 0.052 0.606
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
------------------------ 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 1187.38475 2152.36099 1290.56023 6.19488 -213.43611 -232.01912
Hartree 1753.54691 2752.26154 2042.43153 -14.02479 -187.04802 -193.79931
E(xc) -215.70011 -215.45321 -215.56287 0.24527 -0.02675 0.00549
Local -3498.93986 -5474.23939 -3905.91678 8.41721 402.22723 424.05859
n-local -87.83710 -93.79877 -95.47163 -1.85887 -1.62903 -1.85571
augment 13.57707 15.39425 15.64414 0.44735 0.25970 0.44677
Kinetic 843.86620 859.29890 864.07687 0.46688 -0.40208 3.11514
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1579967 -3.2315471 -3.2943667 -0.1120730 -0.0550616 -0.0481490
in kB -0.4216392 -0.4314593 -0.4398466 -0.0149634 -0.0073515 -0.0064286
external PRESSURE = -0.4309817 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 -.274E+02 0.500E+02 0.110E+02 0.285E+02 -.521E+02 0.269E-01 -.115E+01 0.214E+01 0.787E-03 0.416E-03 0.427E-02
0.166E+02 -.513E+01 0.148E+03 -.173E+02 0.265E+01 -.146E+03 0.796E+00 0.251E+01 -.200E+01 0.100E-02 0.438E-03 0.269E-02
-.665E+02 -.188E+03 0.825E+02 0.666E+02 0.189E+03 -.827E+02 -.188E+00 -.452E+00 0.123E+00 0.382E-02 0.338E-02 0.109E-01
0.880E+02 0.211E+03 -.740E+02 -.900E+02 -.216E+03 0.778E+02 0.200E+01 0.495E+01 -.383E+01 -.289E-02 -.163E-02 0.464E-02
-.234E+03 0.600E+02 0.259E+02 0.240E+03 -.618E+02 -.283E+02 -.594E+01 0.182E+01 0.248E+01 0.339E-02 0.401E-02 -.330E-02
0.221E+03 -.989E+02 -.291E+02 -.228E+03 0.101E+03 0.282E+02 0.617E+01 -.206E+01 0.934E+00 0.240E-02 -.549E-03 -.569E-02
0.166E+02 0.162E+02 0.822E+02 -.181E+02 -.184E+02 -.871E+02 0.150E+01 0.220E+01 0.492E+01 -.281E-04 0.198E-03 -.313E-03
-.142E+02 -.526E+02 0.602E+02 0.149E+02 0.557E+02 -.649E+02 -.657E+00 -.307E+01 0.472E+01 0.966E-03 0.960E-03 0.211E-02
-.293E+02 -.608E+02 -.340E+02 0.309E+02 0.633E+02 0.389E+02 -.164E+01 -.247E+01 -.487E+01 -.344E-03 -.155E-02 0.156E-02
-.338E+02 0.767E+02 -.149E+02 0.379E+02 -.805E+02 0.155E+02 -.402E+01 0.383E+01 -.617E+00 -.164E-02 0.352E-03 0.845E-03
0.328E+02 0.186E+02 -.718E+02 -.342E+02 -.168E+02 0.769E+02 0.139E+01 -.189E+01 -.506E+01 0.229E-03 -.553E-03 -.677E-04
0.646E+02 0.567E+02 0.199E+02 -.691E+02 -.592E+02 -.221E+02 0.451E+01 0.250E+01 0.228E+01 0.253E-03 0.679E-03 0.199E-02
-.461E+02 0.715E+02 -.102E+02 0.470E+02 -.769E+02 0.112E+02 -.962E+00 0.541E+01 -.948E+00 0.142E-02 0.945E-03 -.302E-03
-.452E+02 0.812E+00 0.669E+02 0.454E+02 0.118E+00 -.724E+02 -.197E+00 -.948E+00 0.548E+01 0.299E-03 0.259E-03 0.104E-02
-.793E+02 -.273E+02 -.276E+02 0.834E+02 0.302E+02 0.299E+02 -.413E+01 -.297E+01 -.239E+01 -.338E-03 0.905E-03 -.155E-02
0.770E+02 0.324E+02 -.151E+02 -.806E+02 -.366E+02 0.157E+02 0.356E+01 0.421E+01 -.578E+00 0.814E-03 0.760E-04 -.969E-03
0.433E+02 -.594E+02 -.494E+02 -.447E+02 0.634E+02 0.531E+02 0.136E+01 -.403E+01 -.373E+01 0.602E-03 0.702E-03 -.159E-02
0.458E+02 -.427E+02 0.530E+02 -.464E+02 0.448E+02 -.581E+02 0.597E+00 -.210E+01 0.510E+01 0.782E-03 -.126E-02 -.153E-03
0.708E+02 0.149E+03 0.210E+03 -.727E+02 -.149E+03 -.245E+03 0.189E+01 -.268E+00 0.343E+02 -.854E-02 -.195E-01 0.199E-02
-.140E+03 -.129E+02 -.212E+03 0.135E+03 0.206E+02 0.246E+03 0.512E+01 -.766E+01 -.336E+02 0.304E-02 -.786E-02 0.730E-02
0.293E+02 -.112E+03 -.235E+03 -.115E+02 0.116E+03 0.265E+03 -.179E+02 -.456E+01 -.306E+02 0.596E-02 0.656E-02 0.884E-02
-----------------------------------------------------------------------------------------------
0.668E+01 0.620E+01 0.256E+02 0.000E+00 0.284E-13 0.227E-12 -.670E+01 -.619E+01 -.257E+02 0.120E-01 -.131E-01 0.342E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23991 10.39410 10.27150 -0.012779 0.008184 -0.002760
6.45463 11.39172 8.71491 0.036859 0.035997 0.015997
6.96556 12.63348 8.73587 -0.026065 -0.068093 -0.037989
5.14231 7.93175 10.64044 -0.006989 0.004138 -0.001672
8.88813 9.81137 10.51401 -0.008219 0.014779 0.028551
3.95647 11.55114 11.12870 -0.018006 -0.007210 0.005330
6.16152 10.96387 7.74898 -0.012697 0.002782 0.015458
7.09378 13.22873 7.82636 0.003296 0.009067 0.002874
7.28106 13.10952 9.66996 -0.005363 0.015956 -0.007537
5.93885 7.17955 10.76084 0.007258 0.004212 0.000217
4.86956 8.31716 11.63836 0.007136 -0.001193 -0.029067
4.26152 7.44458 10.19618 0.006150 -0.009562 0.004232
9.07390 8.74009 10.69949 -0.015976 0.017854 -0.024874
8.91298 9.99805 9.42595 0.006315 -0.018066 0.026728
9.69740 10.39363 10.98298 -0.028948 -0.021995 -0.003651
3.25231 10.70797 11.24303 0.025272 0.023329 -0.000021
3.69073 12.33432 11.85383 -0.016414 -0.009473 -0.008227
3.84697 11.96315 10.10935 0.009025 0.004543 0.035313
5.56922 8.97320 9.75910 0.012208 0.004225 0.017143
7.64921 10.20674 11.10135 0.026970 -0.007200 -0.025875
5.29578 11.14121 11.39979 0.010969 -0.002274 -0.010173
-----------------------------------------------------------------------------------
total drift: -0.006197 0.002083 -0.011369
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5297294578 eV
energy without entropy= -116.5414480472 energy(sigma->0) = -116.53363565
d Force = 0.3864548E-03[ 0.299E-03, 0.474E-03] d Energy = 0.3851604E-03 0.129E-05
d Force =-0.5250748E+00[-0.524E+00,-0.526E+00] d Ewald =-0.5250749E+00 0.113E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000385 1 .order -0.000386 -0.000474 -0.000299
(g-gl).g = 0.212E-02 g.g = 0.201E-02 gl.gl = 0.196E-02
g(Force) = 0.201E-02 g(Stress)= 0.000E+00 ortho = 0.201E-04
gamma = 1.08142
trial = 0.23350
opt step = 0.63162 (harmonic = 0.63162) maximal distance =0.00608890
next E = -116.529986 (d E = -0.00064)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 175( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1509659E-03 (-0.1273541E-01)
number of electron 53.9999994 magnetization -0.0000000
augmentation part 2.4813451 magnetization -0.0000000
free energy = -0.116529885588E+03 energy without entropy= -0.116541607800E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 175( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1158369E-03 (-0.1969753E-03)
number of electron 53.9999994 magnetization -0.0000000
augmentation part 2.4823902 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2211
1.2211
free energy = -0.116530001425E+03 energy without entropy= -0.116541723238E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 175( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1667974E-04 (-0.1094633E-04)
number of electron 53.9999994 magnetization -0.0000000
augmentation part 2.4819695 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5923
0.9098 2.2749
free energy = -0.116529984746E+03 energy without entropy= -0.116541705622E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 175( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1189514E-04 (-0.5246271E-05)
number of electron 53.9999994 magnetization -0.0000000
augmentation part 2.4818474 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4654
2.3545 1.0209 1.0209
free energy = -0.116529996641E+03 energy without entropy= -0.116541717447E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 175( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.6592140E-06 (-0.9168815E-06)
number of electron 53.9999994 magnetization -0.0000000
augmentation part 2.4818474 magnetization -0.0000000
free energy = -0.116529995981E+03 energy without entropy= -0.116541716883E+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 -93.7789 2 -58.4317 3 -58.8457 4 -59.5691 5 -59.5377
6 -59.5342 7 -41.9033 8 -42.0651 9 -42.0237 10 -41.8148
11 -41.8598 12 -41.8419 13 -41.7676 14 -41.8259 15 -41.7636
16 -41.7689 17 -41.7873 18 -41.8015 19 -80.3187 20 -80.2525
21 -80.2476
E-fermi : -6.0328 XC(G=0): -0.2582 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4566 1.00000
2 -24.7981 1.00000
3 -24.7684 1.00000
4 -18.7980 1.00000
5 -17.1146 1.00000
6 -16.6946 1.00000
7 -16.4139 1.00000
8 -14.1536 1.00000
9 -12.9160 1.00000
10 -11.8319 1.00000
11 -11.5761 1.00000
12 -11.4101 1.00000
13 -10.8632 1.00000
14 -10.8026 1.00000
15 -10.6677 1.00000
16 -10.4960 1.00000
17 -10.4083 1.00000
18 -10.2351 1.00000
19 -9.6565 1.00000
20 -8.2866 1.00000
21 -7.7302 1.00000
22 -7.5081 1.00000
23 -6.9255 1.00000
24 -6.8159 1.00000
25 -6.7255 1.00001
26 -6.6206 1.00013
27 -6.2010 0.99986
28 -1.6283 -0.00000
29 -0.5316 0.00000
30 -0.1864 0.00000
31 -0.1390 0.00000
32 0.0516 0.00000
33 0.0951 0.00000
34 0.1061 0.00000
35 0.2445 0.00000
36 0.2862 0.00000
37 0.2990 0.00000
38 0.3579 0.00000
39 0.4515 0.00000
40 0.4593 0.00000
41 0.4704 0.00000
42 0.4815 0.00000
43 0.5029 0.00000
44 0.5171 0.00000
45 0.5470 0.00000
46 0.5906 0.00000
47 0.6463 0.00000
48 0.6722 0.00000
49 0.6931 0.00000
50 0.7135 0.00000
51 0.7332 0.00000
52 0.7911 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4566 1.00000
2 -24.7981 1.00000
3 -24.7684 1.00000
4 -18.7980 1.00000
5 -17.1146 1.00000
6 -16.6946 1.00000
7 -16.4139 1.00000
8 -14.1536 1.00000
9 -12.9160 1.00000
10 -11.8319 1.00000
11 -11.5761 1.00000
12 -11.4101 1.00000
13 -10.8632 1.00000
14 -10.8026 1.00000
15 -10.6677 1.00000
16 -10.4960 1.00000
17 -10.4083 1.00000
18 -10.2351 1.00000
19 -9.6565 1.00000
20 -8.2866 1.00000
21 -7.7302 1.00000
22 -7.5081 1.00000
23 -6.9255 1.00000
24 -6.8159 1.00000
25 -6.7255 1.00001
26 -6.6206 1.00013
27 -6.2010 0.99986
28 -1.6283 -0.00000
29 -0.5316 0.00000
30 -0.1864 0.00000
31 -0.1390 0.00000
32 0.0516 0.00000
33 0.0951 0.00000
34 0.1061 0.00000
35 0.2445 0.00000
36 0.2862 0.00000
37 0.2990 0.00000
38 0.3578 0.00000
39 0.4515 0.00000
40 0.4593 0.00000
41 0.4704 0.00000
42 0.4815 0.00000
43 0.5029 0.00000
44 0.5171 0.00000
45 0.5470 0.00000
46 0.5906 0.00000
47 0.6463 0.00000
48 0.6721 0.00000
49 0.6930 0.00000
50 0.7135 0.00000
51 0.7332 0.00000
52 0.7911 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.407 -0.005 0.008 -0.000 -0.009 0.015 -0.000
27.407 38.252 -0.006 0.011 -0.000 -0.012 0.021 -0.001
-0.005 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.001
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.001 8.124
-0.009 -0.012 8.122 0.004 -0.000 15.163 0.007 -0.001
0.015 0.021 0.004 8.123 0.001 0.007 15.164 0.003
-0.000 -0.001 -0.000 0.001 8.124 -0.001 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.407 -0.005 0.008 -0.000 -0.009 0.015 -0.000
27.407 38.252 -0.006 0.011 -0.000 -0.012 0.021 -0.001
-0.005 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.001
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.001 8.124
-0.009 -0.012 8.122 0.004 -0.000 15.163 0.007 -0.001
0.015 0.021 0.004 8.123 0.001 0.007 15.164 0.003
-0.000 -0.001 -0.000 0.001 8.124 -0.001 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.580 -5.971 -0.672 1.207 -0.139 0.288 -0.509 0.061
-5.971 3.268 0.496 -0.889 0.098 -0.196 0.344 -0.041
-0.672 0.496 5.216 0.606 0.037 -1.633 -0.307 -0.012
1.207 -0.889 0.606 5.360 0.246 -0.307 -1.676 -0.121
-0.139 0.098 0.037 0.246 5.598 -0.012 -0.122 -1.805
0.288 -0.196 -1.633 -0.307 -0.012 0.535 0.134 0.003
-0.509 0.344 -0.307 -1.676 -0.122 0.134 0.546 0.051
0.061 -0.041 -0.012 -0.121 -1.805 0.003 0.051 0.609
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1187.72894 2152.82779 1290.63941 5.44681 -213.36608 -232.45575
Hartree 1753.48338 2752.46463 2043.04208 -14.46295 -186.97195 -193.95716
E(xc) -215.70697 -215.45917 -215.57245 0.24496 -0.02769 0.00512
Local -3499.15610 -5474.82943 -3906.76148 9.57998 402.06477 424.60970
n-local -87.83263 -93.79848 -95.48267 -1.86907 -1.61806 -1.86215
augment 13.57966 15.39400 15.65460 0.44947 0.25942 0.44843
Kinetic 843.85467 859.28117 864.21878 0.49841 -0.37832 3.14525
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1049079 -3.1753419 -3.3175826 -0.1123835 -0.0379046 -0.0665653
in kB -0.4145511 -0.4239551 -0.4429463 -0.0150049 -0.0050608 -0.0088874
external PRESSURE = -0.4271508 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 -.276E+02 0.500E+02 0.111E+02 0.288E+02 -.521E+02 0.406E-01 -.114E+01 0.210E+01 0.479E-03 -.642E-03 0.215E-02
0.166E+02 -.500E+01 0.147E+03 -.174E+02 0.247E+01 -.145E+03 0.780E+00 0.248E+01 -.203E+01 0.115E-02 0.214E-02 0.950E-03
-.664E+02 -.188E+03 0.828E+02 0.666E+02 0.189E+03 -.829E+02 -.174E+00 -.425E+00 0.143E+00 -.116E-02 -.165E-02 -.170E-02
0.880E+02 0.212E+03 -.737E+02 -.900E+02 -.217E+03 0.775E+02 0.200E+01 0.496E+01 -.380E+01 0.185E-02 0.114E-02 -.141E-03
-.234E+03 0.602E+02 0.258E+02 0.240E+03 -.620E+02 -.283E+02 -.594E+01 0.182E+01 0.247E+01 -.232E-02 -.108E-02 0.314E-02
0.222E+03 -.990E+02 -.293E+02 -.228E+03 0.101E+03 0.284E+02 0.616E+01 -.206E+01 0.930E+00 0.193E-02 -.490E-03 0.316E-02
0.166E+02 0.162E+02 0.822E+02 -.181E+02 -.184E+02 -.870E+02 0.149E+01 0.221E+01 0.490E+01 0.258E-03 0.314E-03 0.471E-03
-.141E+02 -.526E+02 0.603E+02 0.148E+02 0.557E+02 -.651E+02 -.655E+00 -.307E+01 0.474E+01 -.124E-03 -.464E-03 0.653E-03
-.293E+02 -.609E+02 -.339E+02 0.310E+02 0.634E+02 0.388E+02 -.165E+01 -.249E+01 -.486E+01 -.270E-03 -.391E-03 -.153E-03
-.338E+02 0.766E+02 -.149E+02 0.378E+02 -.804E+02 0.156E+02 -.402E+01 0.382E+01 -.626E+00 0.663E-03 -.199E-03 0.101E-03
0.329E+02 0.187E+02 -.718E+02 -.343E+02 -.168E+02 0.768E+02 0.139E+01 -.189E+01 -.506E+01 0.253E-03 0.584E-03 0.694E-03
0.645E+02 0.567E+02 0.199E+02 -.690E+02 -.592E+02 -.222E+02 0.450E+01 0.251E+01 0.227E+01 -.353E-03 -.204E-03 -.263E-03
-.459E+02 0.716E+02 -.102E+02 0.469E+02 -.769E+02 0.111E+02 -.950E+00 0.541E+01 -.940E+00 -.208E-03 -.229E-03 0.471E-03
-.453E+02 0.804E+00 0.669E+02 0.455E+02 0.123E+00 -.723E+02 -.210E+00 -.945E+00 0.547E+01 -.261E-03 -.125E-03 -.114E-03
-.793E+02 -.271E+02 -.276E+02 0.834E+02 0.300E+02 0.300E+02 -.413E+01 -.295E+01 -.240E+01 -.345E-04 0.796E-04 0.561E-03
0.770E+02 0.324E+02 -.151E+02 -.806E+02 -.365E+02 0.156E+02 0.355E+01 0.420E+01 -.572E+00 0.132E-04 -.378E-03 0.494E-03
0.433E+02 -.593E+02 -.495E+02 -.447E+02 0.633E+02 0.532E+02 0.137E+01 -.401E+01 -.373E+01 0.219E-03 0.159E-03 0.541E-03
0.459E+02 -.428E+02 0.529E+02 -.465E+02 0.449E+02 -.579E+02 0.607E+00 -.211E+01 0.509E+01 0.172E-03 0.135E-03 -.193E-03
0.708E+02 0.149E+03 0.210E+03 -.727E+02 -.149E+03 -.245E+03 0.186E+01 -.339E+00 0.343E+02 0.386E-02 0.551E-02 0.178E-02
-.140E+03 -.133E+02 -.212E+03 0.135E+03 0.210E+02 0.246E+03 0.514E+01 -.770E+01 -.335E+02 -.329E-02 0.113E-02 0.256E-02
0.294E+02 -.112E+03 -.235E+03 -.114E+02 0.116E+03 0.265E+03 -.179E+02 -.450E+01 -.306E+02 0.368E-02 -.329E-02 0.202E-02
-----------------------------------------------------------------------------------------------
0.671E+01 0.625E+01 0.257E+02 0.711E-14 0.000E+00 0.568E-13 -.672E+01 -.625E+01 -.257E+02 0.649E-02 0.205E-02 0.172E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23990 10.39540 10.27251 -0.001109 0.003484 -0.039842
6.45498 11.39268 8.71544 -0.000062 -0.043564 -0.016945
6.96494 12.63338 8.73280 0.003688 -0.008475 -0.007200
5.14345 7.93225 10.63859 -0.010652 -0.018539 0.025486
8.88700 9.81091 10.51536 0.021023 0.000997 -0.000968
3.95721 11.55092 11.13069 -0.076332 0.008380 -0.002215
6.16190 10.96253 7.74946 -0.008860 0.011382 0.040766
7.09238 13.22721 7.82329 0.005513 0.019671 -0.026588
7.28155 13.11201 9.66508 -0.006638 0.016306 -0.001308
5.94113 7.18024 10.76088 -0.013065 0.023062 -0.010288
4.86954 8.31687 11.63698 0.007566 -0.006578 -0.040514
4.26262 7.44372 10.19413 0.028227 0.002886 0.007774
9.07067 8.73863 10.69959 -0.016619 0.028819 -0.025209
8.91429 9.99793 9.42650 0.001925 -0.018423 0.053821
9.69746 10.39089 10.98570 -0.035544 -0.025624 -0.007483
3.25181 10.70752 11.24391 0.043675 0.039761 -0.005093
3.69060 12.33290 11.85767 -0.007977 -0.020985 -0.017211
3.84582 11.96599 10.11193 0.015981 -0.007735 0.055104
5.57010 8.97491 9.75932 0.006114 -0.012923 0.004625
7.64899 10.20775 11.10134 0.023676 0.000290 -0.005671
5.29546 11.14070 11.39981 0.019469 0.007806 0.018959
-----------------------------------------------------------------------------------
total drift: -0.004489 0.003546 -0.005767
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5299959814 eV
energy without entropy= -116.5417168827 energy(sigma->0) = -116.53390295
d Force = 0.2567507E-03[ 0.400E-05, 0.509E-03] d Energy = 0.2665237E-03-0.977E-05
d Force =-0.8901575E+00[-0.887E+00,-0.893E+00] d Ewald =-0.8901581E+00 0.550E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 176( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4045983E-03 (-0.5058142E-02)
number of electron 53.9999993 magnetization 0.0000000
augmentation part 2.4825410 magnetization -0.0000000
free energy = -0.116530401239E+03 energy without entropy= -0.116542120114E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 176( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.4271155E-04 (-0.7457725E-04)
number of electron 53.9999992 magnetization 0.0000000
augmentation part 2.4826045 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3891
1.3891
free energy = -0.116530443951E+03 energy without entropy= -0.116542162548E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 176( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1966758E-05 (-0.4149083E-05)
number of electron 53.9999992 magnetization 0.0000000
augmentation part 2.4826045 magnetization -0.0000000
free energy = -0.116530441984E+03 energy without entropy= -0.116542159312E+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 -93.7782 2 -58.4307 3 -58.8469 4 -59.5674 5 -59.5328
6 -59.5333 7 -41.9061 8 -42.0679 9 -42.0191 10 -41.8147
11 -41.8630 12 -41.8427 13 -41.7687 14 -41.8251 15 -41.7680
16 -41.7798 17 -41.7928 18 -41.8060 19 -80.3183 20 -80.2507
21 -80.2480
E-fermi : -6.0326 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 -25.4567 1.00000
2 -24.7990 1.00000
3 -24.7669 1.00000
4 -18.8008 1.00000
5 -17.1177 1.00000
6 -16.6965 1.00000
7 -16.4175 1.00000
8 -14.1559 1.00000
9 -12.9170 1.00000
10 -11.8331 1.00000
11 -11.5768 1.00000
12 -11.4103 1.00000
13 -10.8655 1.00000
14 -10.8035 1.00000
15 -10.6699 1.00000
16 -10.4963 1.00000
17 -10.4114 1.00000
18 -10.2361 1.00000
19 -9.6580 1.00000
20 -8.2866 1.00000
21 -7.7308 1.00000
22 -7.5092 1.00000
23 -6.9272 1.00000
24 -6.8153 1.00000
25 -6.7244 1.00001
26 -6.6217 1.00013
27 -6.2008 0.99987
28 -1.6276 -0.00000
29 -0.5333 0.00000
30 -0.1883 0.00000
31 -0.1413 0.00000
32 0.0505 0.00000
33 0.0942 0.00000
34 0.1059 0.00000
35 0.2457 0.00000
36 0.2896 0.00000
37 0.2988 0.00000
38 0.3575 0.00000
39 0.4514 0.00000
40 0.4598 0.00000
41 0.4687 0.00000
42 0.4808 0.00000
43 0.5015 0.00000
44 0.5163 0.00000
45 0.5538 0.00000
46 0.5926 0.00000
47 0.6488 0.00000
48 0.6732 0.00000
49 0.6948 0.00000
50 0.7135 0.00000
51 0.7359 0.00000
52 0.7930 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 -24.7990 1.00000
3 -24.7669 1.00000
4 -18.8008 1.00000
5 -17.1177 1.00000
6 -16.6965 1.00000
7 -16.4175 1.00000
8 -14.1559 1.00000
9 -12.9170 1.00000
10 -11.8331 1.00000
11 -11.5768 1.00000
12 -11.4103 1.00000
13 -10.8655 1.00000
14 -10.8035 1.00000
15 -10.6699 1.00000
16 -10.4963 1.00000
17 -10.4114 1.00000
18 -10.2361 1.00000
19 -9.6580 1.00000
20 -8.2866 1.00000
21 -7.7308 1.00000
22 -7.5092 1.00000
23 -6.9272 1.00000
24 -6.8153 1.00000
25 -6.7244 1.00001
26 -6.6217 1.00013
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48 0.6732 0.00000
49 0.6948 0.00000
50 0.7135 0.00000
51 0.7359 0.00000
52 0.7930 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.005 0.008 -0.000 -0.009 0.015 -0.000
27.406 38.252 -0.006 0.011 -0.000 -0.012 0.021 -0.001
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0.015 0.021 0.004 8.123 0.001 0.007 15.164 0.003
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pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.005 0.008 -0.000 -0.009 0.015 -0.000
27.406 38.252 -0.006 0.011 -0.000 -0.012 0.021 -0.001
-0.005 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.001
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.001 8.124
-0.009 -0.012 8.122 0.004 -0.000 15.163 0.007 -0.001
0.015 0.021 0.004 8.123 0.001 0.007 15.164 0.003
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total augmentation occupancy for first ion, spin component: 1
11.592 -5.978 -0.674 1.206 -0.143 0.289 -0.509 0.063
-5.978 3.272 0.497 -0.889 0.101 -0.197 0.344 -0.042
-0.674 0.497 5.220 0.607 0.037 -1.635 -0.307 -0.012
1.206 -0.889 0.607 5.366 0.243 -0.307 -1.678 -0.120
-0.143 0.101 0.037 0.243 5.600 -0.013 -0.120 -1.806
0.289 -0.197 -1.635 -0.307 -0.013 0.536 0.134 0.003
-0.509 0.344 -0.307 -1.678 -0.120 0.134 0.547 0.051
0.063 -0.042 -0.012 -0.120 -1.806 0.003 0.051 0.609
total augmentation occupancy for first ion, spin component: 2
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0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
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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 1187.60592 2153.02737 1290.94558 5.20096 -213.25764 -232.77442
Hartree 1753.47648 2752.46305 2043.44817 -14.73303 -186.89379 -194.05797
E(xc) -215.72360 -215.47477 -215.59054 0.24488 -0.02755 0.00481
Local -3499.02943 -5474.95201 -3907.48812 10.12190 401.89291 425.00384
n-local -87.85845 -93.81849 -95.51317 -1.87133 -1.62280 -1.87144
augment 13.58096 15.39341 15.65807 0.44996 0.25915 0.44951
Kinetic 843.94761 859.33117 864.38991 0.49879 -0.36935 3.17047
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0563637 -3.0861101 -3.2059656 -0.0878732 -0.0190646 -0.0752082
in kB -0.4080697 -0.4120413 -0.4280438 -0.0117324 -0.0025454 -0.0100414
external PRESSURE = -0.4160516 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 -.279E+02 0.499E+02 0.111E+02 0.290E+02 -.521E+02 0.591E-01 -.114E+01 0.211E+01 -.179E-02 0.321E-03 -.110E-02
0.166E+02 -.499E+01 0.147E+03 -.174E+02 0.246E+01 -.145E+03 0.776E+00 0.249E+01 -.203E+01 -.281E-02 -.112E-02 0.170E-02
-.664E+02 -.188E+03 0.829E+02 0.665E+02 0.189E+03 -.831E+02 -.167E+00 -.410E+00 0.149E+00 -.109E-02 -.171E-02 0.804E-02
0.880E+02 0.212E+03 -.735E+02 -.900E+02 -.217E+03 0.773E+02 0.201E+01 0.496E+01 -.380E+01 -.491E-02 -.145E-02 0.253E-02
-.234E+03 0.602E+02 0.258E+02 0.240E+03 -.621E+02 -.283E+02 -.594E+01 0.182E+01 0.246E+01 0.893E-03 0.307E-02 -.238E-02
0.221E+03 -.990E+02 -.294E+02 -.228E+03 0.101E+03 0.285E+02 0.618E+01 -.205E+01 0.930E+00 -.585E-03 0.174E-04 -.681E-02
0.166E+02 0.163E+02 0.822E+02 -.181E+02 -.185E+02 -.871E+02 0.150E+01 0.221E+01 0.490E+01 -.504E-03 0.186E-03 -.534E-04
-.141E+02 -.526E+02 0.603E+02 0.148E+02 0.557E+02 -.651E+02 -.654E+00 -.307E+01 0.474E+01 0.422E-03 0.111E-02 0.968E-03
-.293E+02 -.610E+02 -.338E+02 0.310E+02 0.635E+02 0.387E+02 -.165E+01 -.250E+01 -.485E+01 -.399E-03 -.915E-03 0.215E-02
-.339E+02 0.766E+02 -.150E+02 0.379E+02 -.804E+02 0.156E+02 -.402E+01 0.381E+01 -.630E+00 -.167E-02 -.204E-03 0.703E-03
0.330E+02 0.187E+02 -.718E+02 -.343E+02 -.169E+02 0.768E+02 0.140E+01 -.189E+01 -.507E+01 -.693E-03 -.536E-03 0.388E-03
0.645E+02 0.568E+02 0.199E+02 -.689E+02 -.593E+02 -.222E+02 0.450E+01 0.251E+01 0.227E+01 -.558E-03 0.643E-03 0.155E-02
-.459E+02 0.716E+02 -.101E+02 0.468E+02 -.770E+02 0.110E+02 -.941E+00 0.541E+01 -.934E+00 0.108E-02 0.717E-03 -.101E-03
-.453E+02 0.799E+00 0.669E+02 0.455E+02 0.133E+00 -.723E+02 -.216E+00 -.945E+00 0.547E+01 -.315E-03 0.258E-03 0.415E-03
-.794E+02 -.270E+02 -.277E+02 0.835E+02 0.300E+02 0.301E+02 -.414E+01 -.295E+01 -.240E+01 -.219E-03 0.905E-03 -.123E-02
0.771E+02 0.324E+02 -.151E+02 -.806E+02 -.366E+02 0.156E+02 0.356E+01 0.421E+01 -.570E+00 -.544E-03 -.483E-03 -.110E-02
0.433E+02 -.592E+02 -.496E+02 -.447E+02 0.632E+02 0.533E+02 0.136E+01 -.401E+01 -.374E+01 -.273E-03 0.927E-03 -.148E-02
0.459E+02 -.429E+02 0.528E+02 -.465E+02 0.451E+02 -.579E+02 0.606E+00 -.213E+01 0.509E+01 0.134E-04 -.113E-02 -.104E-02
0.709E+02 0.149E+03 0.210E+03 -.727E+02 -.149E+03 -.245E+03 0.185E+01 -.352E+00 0.343E+02 -.136E-01 -.154E-01 -.105E-02
-.140E+03 -.136E+02 -.212E+03 0.135E+03 0.213E+02 0.246E+03 0.517E+01 -.773E+01 -.335E+02 0.200E-02 -.945E-02 0.222E-02
0.295E+02 -.112E+03 -.235E+03 -.116E+02 0.116E+03 0.265E+03 -.179E+02 -.449E+01 -.306E+02 -.106E-01 0.542E-02 -.196E-02
-----------------------------------------------------------------------------------------------
0.667E+01 0.626E+01 0.257E+02 0.568E-13 0.185E-12 0.568E-13 -.663E+01 -.624E+01 -.257E+02 -.361E-01 -.189E-01 0.234E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23988 10.39627 10.27254 0.009836 -0.001705 -0.030049
6.45520 11.39263 8.71552 -0.004068 -0.045835 -0.016559
6.96461 12.63319 8.73075 0.014667 0.015683 0.004408
5.14400 7.93229 10.63782 0.001946 -0.018151 0.014330
8.88661 9.81063 10.51620 0.016287 -0.012413 -0.011548
3.95653 11.55091 11.13191 -0.039750 0.016143 0.005630
6.16200 10.96187 7.75037 -0.013665 0.003228 0.028109
7.09158 13.22655 7.82096 0.004084 0.015537 -0.031047
7.28177 13.11382 9.66199 -0.008879 0.011352 -0.001310
5.94237 7.18101 10.76075 -0.014478 0.022284 -0.012302
4.86964 8.31659 11.63550 0.001071 -0.001447 -0.021459
4.26374 7.44322 10.19295 0.027552 0.002465 0.004377
9.06839 8.73815 10.69927 -0.011551 0.018039 -0.020486
8.91515 9.99758 9.42765 0.001720 -0.012477 0.043004
9.69696 10.38877 10.98730 -0.017329 -0.014341 0.001281
3.25216 10.70784 11.24439 0.026193 0.018059 -0.003784
3.69041 12.33169 11.85983 -0.009737 -0.013800 -0.008476
3.84534 11.96766 10.11439 0.013047 -0.004648 0.039810
5.57075 8.97579 9.75953 0.000438 -0.023171 -0.004003
7.64920 10.20839 11.10126 0.000482 0.007485 -0.001793
5.29554 11.14050 11.40010 0.002135 0.017713 0.021867
-----------------------------------------------------------------------------------
total drift: -0.004380 0.005231 -0.010511
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5304419838 eV
energy without entropy= -116.5421593120 energy(sigma->0) = -116.53434776
d Force = 0.4394962E-03[ 0.358E-03, 0.521E-03] d Energy = 0.4460023E-03-0.651E-05
d Force =-0.3827300E+00[-0.381E+00,-0.384E+00] d Ewald =-0.3827304E+00 0.359E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000446 1 .order -0.000439 -0.000521 -0.000358
(g-gl).g = 0.161E-02 g.g = 0.166E-02 gl.gl = 0.201E-02
g(Force) = 0.166E-02 g(Stress)= 0.000E+00 ortho = 0.101E-04
gamma = 0.80068
trial = 0.31312
opt step = 0.99831 (harmonic = 0.99831) maximal distance =0.00783628
next E = -116.530827 (d E = -0.00083)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 177( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2190828E-03 (-0.2409184E-01)
number of electron 53.9999991 magnetization 0.0000000
augmentation part 2.4836731 magnetization -0.0000000
free energy = -0.116530663033E+03 energy without entropy= -0.116542375822E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 177( 2) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1893555E-03 (-0.3489964E-03)
number of electron 53.9999991 magnetization 0.0000000
augmentation part 2.4838510 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4249
1.4249
free energy = -0.116530852389E+03 energy without entropy= -0.116542564895E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 177( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2092906E-04 (-0.1973883E-04)
number of electron 53.9999991 magnetization 0.0000000
augmentation part 2.4837355 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6150
0.9775 2.2525
free energy = -0.116530831460E+03 energy without entropy= -0.116542541608E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 177( 4) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1288972E-04 (-0.5299069E-05)
number of electron 53.9999991 magnetization 0.0000000
augmentation part 2.4836457 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5304
2.3813 1.1049 1.1049
free energy = -0.116530844349E+03 energy without entropy= -0.116542553823E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 177( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.4345720E-06 (-0.8449692E-06)
number of electron 53.9999991 magnetization 0.0000000
augmentation part 2.4836457 magnetization 0.0000000
free energy = -0.116530843915E+03 energy without entropy= -0.116542554253E+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 -93.7723 2 -58.4272 3 -58.8451 4 -59.5671 5 -59.5235
6 -59.5327 7 -41.9122 8 -42.0652 9 -42.0148 10 -41.8132
11 -41.8743 12 -41.8460 13 -41.7643 14 -41.8232 15 -41.7751
16 -41.8034 17 -41.8010 18 -41.8218 19 -80.3152 20 -80.2461
21 -80.2441
E-fermi : -6.0303 XC(G=0): -0.2594 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4548 1.00000
2 -24.7996 1.00000
3 -24.7611 1.00000
4 -18.8048 1.00000
5 -17.1232 1.00000
6 -16.7008 1.00000
7 -16.4242 1.00000
8 -14.1596 1.00000
9 -12.9183 1.00000
10 -11.8351 1.00000
11 -11.5772 1.00000
12 -11.4090 1.00000
13 -10.8700 1.00000
14 -10.8048 1.00000
15 -10.6732 1.00000
16 -10.4962 1.00000
17 -10.4180 1.00000
18 -10.2368 1.00000
19 -9.6600 1.00000
20 -8.2851 1.00000
21 -7.7313 1.00000
22 -7.5102 1.00000
23 -6.9292 1.00000
24 -6.8125 1.00000
25 -6.7207 1.00001
26 -6.6220 1.00012
27 -6.1985 0.99988
28 -1.6249 -0.00000
29 -0.5365 0.00000
30 -0.1931 0.00000
31 -0.1464 0.00000
32 0.0461 0.00000
33 0.0922 0.00000
34 0.1047 0.00000
35 0.2441 0.00000
36 0.2921 0.00000
37 0.2971 0.00000
38 0.3532 0.00000
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40 0.4577 0.00000
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45 0.5566 0.00000
46 0.5912 0.00000
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48 0.6686 0.00000
49 0.6967 0.00000
50 0.7122 0.00000
51 0.7403 0.00000
52 0.7928 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4548 1.00000
2 -24.7996 1.00000
3 -24.7611 1.00000
4 -18.8048 1.00000
5 -17.1232 1.00000
6 -16.7008 1.00000
7 -16.4242 1.00000
8 -14.1596 1.00000
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14 -10.8048 1.00000
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18 -10.2368 1.00000
19 -9.6600 1.00000
20 -8.2851 1.00000
21 -7.7313 1.00000
22 -7.5102 1.00000
23 -6.9292 1.00000
24 -6.8125 1.00000
25 -6.7207 1.00001
26 -6.6220 1.00012
27 -6.1985 0.99988
28 -1.6249 -0.00000
29 -0.5365 0.00000
30 -0.1931 0.00000
31 -0.1464 0.00000
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47 0.6516 0.00000
48 0.6686 0.00000
49 0.6967 0.00000
50 0.7122 0.00000
51 0.7403 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.251 -0.006 0.011 -0.000 -0.012 0.021 -0.001
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-0.008 -0.012 8.122 0.004 -0.000 15.163 0.007 -0.001
0.015 0.021 0.004 8.123 0.001 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.001 8.124 -0.001 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.251 -0.006 0.011 -0.000 -0.012 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.001
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.001 8.124
-0.008 -0.012 8.122 0.004 -0.000 15.163 0.007 -0.001
0.015 0.021 0.004 8.123 0.001 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.001 8.124 -0.001 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.610 -5.989 -0.679 1.203 -0.153 0.291 -0.508 0.067
-5.989 3.277 0.500 -0.887 0.107 -0.198 0.344 -0.044
-0.679 0.500 5.229 0.607 0.038 -1.638 -0.308 -0.013
1.203 -0.887 0.607 5.377 0.234 -0.307 -1.682 -0.117
-0.153 0.107 0.038 0.234 5.603 -0.013 -0.117 -1.807
0.291 -0.198 -1.638 -0.307 -0.013 0.537 0.134 0.004
-0.508 0.344 -0.308 -1.682 -0.117 0.134 0.548 0.050
0.067 -0.044 -0.013 -0.117 -1.807 0.004 0.050 0.609
total augmentation occupancy for first ion, spin component: 2
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0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1187.33082 2153.45902 1291.61735 4.66154 -213.02178 -233.46881
Hartree 1753.44836 2752.42022 2044.30084 -15.30941 -186.72983 -194.26850
E(xc) -215.76186 -215.51033 -215.63143 0.24498 -0.02730 0.00419
Local -3498.74680 -5475.18270 -3909.05470 11.29721 401.53021 425.85079
n-local -87.92380 -93.87424 -95.58155 -1.87711 -1.63409 -1.88776
augment 13.58172 15.39064 15.66368 0.45106 0.25889 0.45175
Kinetic 844.13614 859.43524 864.73558 0.49711 -0.34835 3.22210
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9912637 -2.9180205 -3.0060872 -0.0346123 0.0277464 -0.0962395
in kB -0.3993779 -0.3895989 -0.4013571 -0.0046213 0.0037046 -0.0128494
external PRESSURE = -0.3967779 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 -.283E+02 0.499E+02 0.111E+02 0.294E+02 -.520E+02 0.985E-01 -.113E+01 0.213E+01 -.298E-02 -.686E-03 0.474E-03
0.165E+02 -.499E+01 0.147E+03 -.173E+02 0.245E+01 -.145E+03 0.765E+00 0.249E+01 -.205E+01 -.173E-02 0.551E-03 -.177E-02
-.662E+02 -.188E+03 0.833E+02 0.664E+02 0.189E+03 -.834E+02 -.152E+00 -.376E+00 0.170E+00 -.241E-02 0.145E-03 -.391E-02
0.880E+02 0.212E+03 -.730E+02 -.900E+02 -.217E+03 0.768E+02 0.202E+01 0.497E+01 -.380E+01 -.687E-03 0.261E-03 0.362E-04
-.234E+03 0.604E+02 0.257E+02 0.240E+03 -.623E+02 -.282E+02 -.595E+01 0.181E+01 0.243E+01 -.150E-02 -.137E-02 0.144E-02
0.221E+03 -.988E+02 -.297E+02 -.227E+03 0.101E+03 0.288E+02 0.621E+01 -.203E+01 0.924E+00 -.283E-02 -.255E-03 0.284E-02
0.166E+02 0.164E+02 0.822E+02 -.182E+02 -.187E+02 -.871E+02 0.150E+01 0.223E+01 0.491E+01 -.246E-03 0.297E-03 0.177E-03
-.140E+02 -.525E+02 0.604E+02 0.147E+02 0.556E+02 -.652E+02 -.649E+00 -.307E+01 0.474E+01 -.368E-03 0.365E-04 0.147E-04
-.293E+02 -.611E+02 -.337E+02 0.310E+02 0.636E+02 0.385E+02 -.165E+01 -.252E+01 -.483E+01 -.438E-03 0.325E-03 -.145E-03
-.339E+02 0.765E+02 -.150E+02 0.379E+02 -.803E+02 0.156E+02 -.403E+01 0.380E+01 -.637E+00 -.250E-03 -.109E-03 -.338E-04
0.331E+02 0.188E+02 -.718E+02 -.345E+02 -.169E+02 0.769E+02 0.141E+01 -.190E+01 -.508E+01 -.318E-03 0.203E-03 0.988E-04
0.644E+02 0.568E+02 0.200E+02 -.688E+02 -.593E+02 -.223E+02 0.450E+01 0.252E+01 0.228E+01 -.445E-03 -.190E-05 -.743E-04
-.457E+02 0.718E+02 -.100E+02 0.466E+02 -.772E+02 0.109E+02 -.921E+00 0.543E+01 -.922E+00 -.240E-03 0.154E-03 0.145E-03
-.455E+02 0.790E+00 0.669E+02 0.457E+02 0.154E+00 -.723E+02 -.230E+00 -.943E+00 0.548E+01 -.317E-03 -.254E-03 0.155E-03
-.795E+02 -.269E+02 -.279E+02 0.837E+02 0.298E+02 0.304E+02 -.416E+01 -.295E+01 -.243E+01 -.283E-03 -.212E-03 0.908E-04
0.771E+02 0.326E+02 -.150E+02 -.807E+02 -.368E+02 0.156E+02 0.358E+01 0.424E+01 -.568E+00 -.163E-03 0.362E-03 0.332E-03
0.433E+02 -.591E+02 -.498E+02 -.446E+02 0.631E+02 0.535E+02 0.136E+01 -.401E+01 -.376E+01 -.399E-03 -.345E-03 -.955E-04
0.458E+02 -.432E+02 0.527E+02 -.464E+02 0.453E+02 -.578E+02 0.605E+00 -.215E+01 0.510E+01 -.524E-03 -.586E-04 0.343E-03
0.709E+02 0.149E+03 0.210E+03 -.727E+02 -.149E+03 -.244E+03 0.181E+01 -.389E+00 0.342E+02 -.609E-04 0.365E-02 0.159E-02
-.140E+03 -.142E+02 -.212E+03 0.135E+03 0.220E+02 0.246E+03 0.524E+01 -.779E+01 -.335E+02 -.123E-02 -.175E-03 -.855E-03
0.297E+02 -.112E+03 -.234E+03 -.119E+02 0.116E+03 0.265E+03 -.178E+02 -.446E+01 -.305E+02 -.349E-02 -.196E-02 0.201E-02
-----------------------------------------------------------------------------------------------
0.649E+01 0.624E+01 0.257E+02 0.000E+00 -.284E-13 0.000E+00 -.648E+01 -.623E+01 -.257E+02 -.209E-01 0.560E-03 0.285E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23984 10.39818 10.27261 0.034615 -0.016917 -0.011105
6.45567 11.39252 8.71569 -0.014189 -0.054596 -0.016825
6.96388 12.63277 8.72627 0.040018 0.071997 0.035374
5.14521 7.93237 10.63612 0.026225 -0.018411 -0.007093
8.88575 9.81003 10.51803 0.004799 -0.041487 -0.032215
3.95503 11.55089 11.13458 0.041271 0.033425 0.018752
6.16223 10.96040 7.75238 -0.024387 -0.014750 -0.001519
7.08984 13.22510 7.81586 0.001536 0.008918 -0.045333
7.28223 13.11779 9.65522 -0.014002 0.000348 -0.004068
5.94509 7.18271 10.76047 -0.020085 0.022239 -0.017385
4.86986 8.31597 11.63226 -0.013111 0.008915 0.018134
4.26619 7.44212 10.19039 0.028497 0.003383 -0.002370
9.06339 8.73709 10.69858 -0.001664 -0.004525 -0.011222
8.91701 9.99682 9.43018 0.001565 0.000268 0.020829
9.69586 10.38414 10.99081 0.021743 0.008980 0.019787
3.25291 10.70853 11.24543 -0.013168 -0.029689 -0.002357
3.68997 12.32904 11.86455 -0.014390 0.001694 0.009431
3.84428 11.97131 10.11977 0.006741 0.002053 0.007566
5.57216 8.97771 9.75998 -0.013155 -0.049575 -0.020344
7.64968 10.20980 11.10106 -0.041543 0.028132 0.012633
5.29574 11.14006 11.40075 -0.037316 0.039596 0.029331
-----------------------------------------------------------------------------------
total drift: -0.004856 0.003155 -0.000236
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5308439149 eV
energy without entropy= -116.5425542530 energy(sigma->0) = -116.53474736
d Force = 0.3930167E-03[ 0.318E-05, 0.783E-03] d Energy = 0.4019311E-03-0.891E-05
d Force =-0.8283086E+00[-0.822E+00,-0.835E+00] d Ewald =-0.8283124E+00 0.376E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 178( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3120555E-03 (-0.8005574E-02)
number of electron 53.9999989 magnetization 0.0000000
augmentation part 2.4839292 magnetization 0.0000000
free energy = -0.116531156405E+03 energy without entropy= -0.116542867390E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 178( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7946491E-04 (-0.1374624E-03)
number of electron 53.9999989 magnetization 0.0000000
augmentation part 2.4839300 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2811
1.2811
free energy = -0.116531235870E+03 energy without entropy= -0.116542947798E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 178( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.8665277E-05 (-0.7291886E-05)
number of electron 53.9999989 magnetization 0.0000000
augmentation part 2.4839300 magnetization 0.0000000
free energy = -0.116531227205E+03 energy without entropy= -0.116542938039E+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 -93.7726 2 -58.4300 3 -58.8502 4 -59.5622 5 -59.5223
6 -59.5289 7 -41.9213 8 -42.0670 9 -42.0242 10 -41.8211
11 -41.8707 12 -41.8464 13 -41.7741 14 -41.8313 15 -41.7732
16 -41.8004 17 -41.8077 18 -41.8227 19 -80.3129 20 -80.2474
21 -80.2421
E-fermi : -6.0295 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 -25.4533 1.00000
2 -24.7990 1.00000
3 -24.7599 1.00000
4 -18.7985 1.00000
5 -17.1248 1.00000
6 -16.7012 1.00000
7 -16.4266 1.00000
8 -14.1683 1.00000
9 -12.9198 1.00000
10 -11.8345 1.00000
11 -11.5778 1.00000
12 -11.4086 1.00000
13 -10.8696 1.00000
14 -10.8060 1.00000
15 -10.6739 1.00000
16 -10.4988 1.00000
17 -10.4184 1.00000
18 -10.2365 1.00000
19 -9.6611 1.00000
20 -8.2908 1.00000
21 -7.7302 1.00000
22 -7.5109 1.00000
23 -6.9253 1.00000
24 -6.8131 1.00000
25 -6.7196 1.00001
26 -6.6210 1.00012
27 -6.1977 0.99988
28 -1.6353 -0.00000
29 -0.5361 0.00000
30 -0.1913 0.00000
31 -0.1467 0.00000
32 0.0466 0.00000
33 0.0944 0.00000
34 0.1057 0.00000
35 0.2446 0.00000
36 0.2923 0.00000
37 0.2981 0.00000
38 0.3538 0.00000
39 0.4519 0.00000
40 0.4586 0.00000
41 0.4636 0.00000
42 0.4801 0.00000
43 0.4983 0.00000
44 0.5167 0.00000
45 0.5573 0.00000
46 0.5924 0.00000
47 0.6548 0.00000
48 0.6677 0.00000
49 0.6962 0.00000
50 0.7136 0.00000
51 0.7430 0.00000
52 0.7945 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4533 1.00000
2 -24.7990 1.00000
3 -24.7599 1.00000
4 -18.7985 1.00000
5 -17.1248 1.00000
6 -16.7012 1.00000
7 -16.4266 1.00000
8 -14.1683 1.00000
9 -12.9198 1.00000
10 -11.8345 1.00000
11 -11.5778 1.00000
12 -11.4086 1.00000
13 -10.8696 1.00000
14 -10.8060 1.00000
15 -10.6739 1.00000
16 -10.4988 1.00000
17 -10.4184 1.00000
18 -10.2365 1.00000
19 -9.6611 1.00000
20 -8.2908 1.00000
21 -7.7302 1.00000
22 -7.5109 1.00000
23 -6.9253 1.00000
24 -6.8131 1.00000
25 -6.7196 1.00001
26 -6.6210 1.00012
27 -6.1977 0.99988
28 -1.6353 -0.00000
29 -0.5361 0.00000
30 -0.1913 0.00000
31 -0.1467 0.00000
32 0.0466 0.00000
33 0.0944 0.00000
34 0.1057 0.00000
35 0.2446 0.00000
36 0.2923 0.00000
37 0.2981 0.00000
38 0.3538 0.00000
39 0.4519 0.00000
40 0.4586 0.00000
41 0.4636 0.00000
42 0.4801 0.00000
43 0.4983 0.00000
44 0.5167 0.00000
45 0.5573 0.00000
46 0.5924 0.00000
47 0.6548 0.00000
48 0.6677 0.00000
49 0.6962 0.00000
50 0.7136 0.00000
51 0.7430 0.00000
52 0.7945 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.000
27.406 38.251 -0.006 0.011 -0.000 -0.012 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.012 8.122 0.004 -0.000 15.163 0.007 -0.001
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.000 -0.001 -0.000 0.002 8.124 -0.001 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.000
27.406 38.251 -0.006 0.011 -0.000 -0.012 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.012 8.122 0.004 -0.000 15.163 0.007 -0.001
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.000 -0.001 -0.000 0.002 8.124 -0.001 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.608 -5.988 -0.681 1.199 -0.137 0.292 -0.506 0.061
-5.988 3.277 0.501 -0.885 0.097 -0.198 0.343 -0.040
-0.681 0.501 5.223 0.599 0.040 -1.636 -0.305 -0.013
1.199 -0.885 0.599 5.379 0.242 -0.305 -1.683 -0.120
-0.137 0.097 0.040 0.242 5.604 -0.014 -0.120 -1.807
0.292 -0.198 -1.636 -0.305 -0.014 0.536 0.133 0.004
-0.506 0.343 -0.305 -1.683 -0.120 0.133 0.548 0.051
0.061 -0.040 -0.013 -0.120 -1.807 0.004 0.051 0.610
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
------------------------ 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 1186.58135 2153.30775 1292.23829 3.98913 -212.74027 -233.39030
Hartree 1752.86831 2752.36774 2044.68578 -15.69194 -186.36566 -194.39870
E(xc) -215.77013 -215.51649 -215.63995 0.24411 -0.02617 0.00318
Local -3497.42641 -5474.99197 -3910.00156 12.27312 400.89366 425.93962
n-local -87.94565 -93.90757 -95.60968 -1.87926 -1.65172 -1.87609
augment 13.58425 15.39135 15.66527 0.45385 0.25835 0.45045
Kinetic 844.20263 859.44186 864.83432 0.52872 -0.36903 3.23339
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9614952 -2.9631744 -2.8833770 -0.0822676 -0.0008300 -0.0384591
in kB -0.3954034 -0.3956276 -0.3849734 -0.0109839 -0.0001108 -0.0051349
external PRESSURE = -0.3920015 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
-----------------------------------------------------------------------------------------------
-.109E+02 -.285E+02 0.498E+02 0.109E+02 0.296E+02 -.520E+02 0.223E-01 -.112E+01 0.216E+01 -.281E-04 -.123E-03 -.260E-02
0.163E+02 -.528E+01 0.147E+03 -.171E+02 0.280E+01 -.145E+03 0.777E+00 0.253E+01 -.205E+01 0.169E-02 0.564E-02 0.125E-02
-.661E+02 -.188E+03 0.835E+02 0.662E+02 0.188E+03 -.836E+02 -.169E+00 -.408E+00 0.144E+00 -.150E-02 -.629E-02 0.760E-02
0.880E+02 0.212E+03 -.729E+02 -.900E+02 -.217E+03 0.767E+02 0.201E+01 0.498E+01 -.379E+01 -.493E-02 -.138E-03 0.304E-02
-.234E+03 0.605E+02 0.256E+02 0.240E+03 -.624E+02 -.280E+02 -.595E+01 0.183E+01 0.244E+01 0.466E-02 0.588E-02 -.373E-02
0.221E+03 -.988E+02 -.297E+02 -.227E+03 0.101E+03 0.288E+02 0.620E+01 -.204E+01 0.923E+00 -.493E-03 -.164E-02 -.117E-01
0.167E+02 0.165E+02 0.822E+02 -.182E+02 -.187E+02 -.872E+02 0.151E+01 0.223E+01 0.492E+01 -.156E-03 0.169E-03 -.110E-02
-.140E+02 -.524E+02 0.605E+02 0.146E+02 0.554E+02 -.653E+02 -.643E+00 -.306E+01 0.474E+01 0.724E-03 0.115E-02 0.144E-02
-.293E+02 -.611E+02 -.336E+02 0.310E+02 0.637E+02 0.385E+02 -.166E+01 -.253E+01 -.484E+01 0.260E-03 -.952E-03 0.309E-02
-.340E+02 0.765E+02 -.150E+02 0.380E+02 -.803E+02 0.157E+02 -.404E+01 0.380E+01 -.643E+00 -.110E-02 -.580E-03 0.674E-03
0.331E+02 0.188E+02 -.718E+02 -.346E+02 -.169E+02 0.769E+02 0.142E+01 -.190E+01 -.508E+01 -.116E-03 -.116E-02 -.448E-03
0.644E+02 0.569E+02 0.201E+02 -.688E+02 -.594E+02 -.224E+02 0.450E+01 0.252E+01 0.228E+01 -.593E-03 0.663E-03 0.163E-02
-.456E+02 0.719E+02 -.999E+01 0.466E+02 -.774E+02 0.109E+02 -.913E+00 0.544E+01 -.919E+00 0.215E-02 0.305E-03 -.380E-03
-.455E+02 0.746E+00 0.669E+02 0.458E+02 0.211E+00 -.724E+02 -.239E+00 -.949E+00 0.549E+01 0.164E-03 0.594E-03 -.551E-03
-.795E+02 -.268E+02 -.280E+02 0.837E+02 0.297E+02 0.305E+02 -.416E+01 -.294E+01 -.244E+01 -.320E-04 0.110E-02 -.239E-02
0.771E+02 0.326E+02 -.150E+02 -.807E+02 -.369E+02 0.155E+02 0.357E+01 0.424E+01 -.561E+00 -.327E-03 -.298E-03 -.187E-02
0.433E+02 -.591E+02 -.499E+02 -.447E+02 0.631E+02 0.537E+02 0.137E+01 -.401E+01 -.377E+01 -.123E-03 0.190E-02 -.170E-02
0.458E+02 -.433E+02 0.527E+02 -.464E+02 0.455E+02 -.578E+02 0.607E+00 -.217E+01 0.510E+01 0.307E-03 -.138E-02 -.234E-02
0.709E+02 0.149E+03 0.210E+03 -.727E+02 -.148E+03 -.244E+03 0.181E+01 -.428E+00 0.342E+02 -.628E-02 -.887E-02 0.205E-02
-.140E+03 -.145E+02 -.212E+03 0.135E+03 0.224E+02 0.246E+03 0.518E+01 -.784E+01 -.335E+02 0.174E-01 -.211E-01 -.400E-02
0.295E+02 -.112E+03 -.234E+03 -.117E+02 0.116E+03 0.265E+03 -.179E+02 -.440E+01 -.305E+02 0.109E-01 -.530E-02 -.182E-01
-----------------------------------------------------------------------------------------------
0.663E+01 0.624E+01 0.257E+02 -.711E-14 0.284E-13 0.114E-12 -.665E+01 -.621E+01 -.257E+02 0.225E-01 -.305E-01 -.302E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24036 10.39893 10.27248 -0.004110 -0.022478 0.008914
6.45570 11.39160 8.71551 0.028387 0.053688 -0.000331
6.96412 12.63368 8.72444 -0.005004 -0.021429 -0.006882
5.14627 7.93212 10.63510 0.010584 0.003255 0.001155
8.88537 9.80905 10.51850 -0.002960 -0.015263 0.002441
3.95488 11.55141 11.13630 0.036330 0.010575 0.018295
6.16196 10.95939 7.75342 -0.030690 -0.025803 -0.026940
7.08893 13.22447 7.81242 0.000303 0.001214 -0.033278
7.28225 13.11991 9.65154 -0.004177 0.012439 0.024955
5.94622 7.18397 10.76004 -0.001574 0.002217 -0.014202
4.86977 8.31579 11.63082 -0.014355 0.007144 0.023789
4.26795 7.44159 10.18898 0.022052 -0.002387 -0.006262
9.06069 8.73645 10.69803 0.001696 -0.027802 -0.003404
8.91803 9.99641 9.43186 -0.000210 0.008818 -0.008824
9.69562 10.38181 10.99299 0.020692 0.004279 0.016295
3.25310 10.70843 11.24595 -0.013469 -0.026129 -0.003993
3.68951 12.32765 11.86722 -0.017879 0.015876 0.023130
3.84382 11.97329 10.12276 0.004224 0.008414 -0.009001
5.57271 8.97795 9.75990 -0.006158 -0.031563 -0.028601
7.64928 10.21099 11.10116 -0.018519 0.018295 0.012357
5.29525 11.14044 11.40156 -0.005165 0.026639 0.010390
-----------------------------------------------------------------------------------
total drift: -0.005417 -0.000484 -0.005741
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5312272045 eV
energy without entropy= -116.5429380394 energy(sigma->0) = -116.53513082
d Force = 0.3794162E-03[ 0.150E-03, 0.609E-03] d Energy = 0.3832897E-03-0.387E-05
d Force = 0.2798231E+00[ 0.281E+00, 0.279E+00] d Ewald = 0.2798230E+00 0.932E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000383 1 .order -0.000379 -0.000609 -0.000150
(g-gl).g = 0.185E-02 g.g = 0.186E-02 gl.gl = 0.166E-02
g(Force) = 0.186E-02 g(Stress)= 0.000E+00 ortho = 0.464E-05
gamma = 1.11755
trial = 0.32719
opt step = 0.43436 (harmonic = 0.43436) maximal distance =0.00396890
next E = -116.531248 (d E = -0.00040)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 179( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1998787E-04 (-0.8286462E-03)
number of electron 53.9999988 magnetization 0.0000000
augmentation part 2.4839501 magnetization 0.0000000
free energy = -0.116531255858E+03 energy without entropy= -0.116542966728E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 179( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.6434853E-05 (-0.1235003E-04)
number of electron 53.9999988 magnetization 0.0000000
augmentation part 2.4839425 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5296
1.5296
free energy = -0.116531262293E+03 energy without entropy= -0.116542974020E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 179( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1135909E-05 (-0.7032813E-06)
number of electron 53.9999988 magnetization 0.0000000
augmentation part 2.4839425 magnetization 0.0000000
free energy = -0.116531263428E+03 energy without entropy= -0.116542975189E+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 -93.7720 2 -58.4304 3 -58.8510 4 -59.5615 5 -59.5226
6 -59.5268 7 -41.9243 8 -42.0647 9 -42.0299 10 -41.8220
11 -41.8706 12 -41.8465 13 -41.7763 14 -41.8358 15 -41.7742
16 -41.7977 17 -41.8058 18 -41.8238 19 -80.3118 20 -80.2479
21 -80.2394
E-fermi : -6.0287 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 -25.4523 1.00000
2 -24.7988 1.00000
3 -24.7584 1.00000
4 -18.7965 1.00000
5 -17.1250 1.00000
6 -16.7012 1.00000
7 -16.4269 1.00000
8 -14.1705 1.00000
9 -12.9200 1.00000
10 -11.8342 1.00000
11 -11.5776 1.00000
12 -11.4080 1.00000
13 -10.8689 1.00000
14 -10.8064 1.00000
15 -10.6738 1.00000
16 -10.4998 1.00000
17 -10.4178 1.00000
18 -10.2358 1.00000
19 -9.6613 1.00000
20 -8.2921 1.00000
21 -7.7294 1.00000
22 -7.5107 1.00000
23 -6.9237 1.00000
24 -6.8127 1.00000
25 -6.7189 1.00001
26 -6.6199 1.00012
27 -6.1970 0.99987
28 -1.6383 -0.00000
29 -0.5355 0.00000
30 -0.1903 0.00000
31 -0.1466 0.00000
32 0.0475 0.00000
33 0.0946 0.00000
34 0.1068 0.00000
35 0.2458 0.00000
36 0.2934 0.00000
37 0.3003 0.00000
38 0.3542 0.00000
39 0.4539 0.00000
40 0.4595 0.00000
41 0.4654 0.00000
42 0.4805 0.00000
43 0.4988 0.00000
44 0.5185 0.00000
45 0.5600 0.00000
46 0.5947 0.00000
47 0.6561 0.00000
48 0.6702 0.00000
49 0.6985 0.00000
50 0.7163 0.00000
51 0.7460 0.00000
52 0.7970 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4523 1.00000
2 -24.7988 1.00000
3 -24.7584 1.00000
4 -18.7965 1.00000
5 -17.1250 1.00000
6 -16.7012 1.00000
7 -16.4269 1.00000
8 -14.1705 1.00000
9 -12.9200 1.00000
10 -11.8342 1.00000
11 -11.5776 1.00000
12 -11.4080 1.00000
13 -10.8689 1.00000
14 -10.8064 1.00000
15 -10.6738 1.00000
16 -10.4998 1.00000
17 -10.4178 1.00000
18 -10.2358 1.00000
19 -9.6613 1.00000
20 -8.2921 1.00000
21 -7.7294 1.00000
22 -7.5107 1.00000
23 -6.9237 1.00000
24 -6.8127 1.00000
25 -6.7189 1.00001
26 -6.6199 1.00012
27 -6.1970 0.99987
28 -1.6383 -0.00000
29 -0.5355 0.00000
30 -0.1903 0.00000
31 -0.1466 0.00000
32 0.0475 0.00000
33 0.0946 0.00000
34 0.1068 0.00000
35 0.2458 0.00000
36 0.2934 0.00000
37 0.3003 0.00000
38 0.3542 0.00000
39 0.4539 0.00000
40 0.4595 0.00000
41 0.4654 0.00000
42 0.4805 0.00000
43 0.4988 0.00000
44 0.5185 0.00000
45 0.5600 0.00000
46 0.5947 0.00000
47 0.6561 0.00000
48 0.6702 0.00000
49 0.6984 0.00000
50 0.7163 0.00000
51 0.7460 0.00000
52 0.7970 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.251 -0.006 0.011 -0.000 -0.012 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.012 8.122 0.004 -0.000 15.163 0.007 -0.001
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.001 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.251 -0.006 0.011 -0.000 -0.012 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.012 8.122 0.004 -0.000 15.163 0.007 -0.001
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.001 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.605 -5.986 -0.681 1.196 -0.132 0.292 -0.505 0.058
-5.986 3.275 0.502 -0.883 0.094 -0.199 0.342 -0.039
-0.681 0.502 5.221 0.596 0.041 -1.635 -0.304 -0.014
1.196 -0.883 0.596 5.380 0.244 -0.303 -1.683 -0.121
-0.132 0.094 0.041 0.244 5.604 -0.014 -0.121 -1.807
0.292 -0.199 -1.635 -0.303 -0.014 0.536 0.133 0.004
-0.505 0.342 -0.304 -1.683 -0.121 0.133 0.548 0.051
0.058 -0.039 -0.014 -0.121 -1.807 0.004 0.051 0.609
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
------------------------ 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 1186.33550 2153.25823 1292.44150 3.76933 -212.64781 -233.36429
Hartree 1752.67427 2752.34549 2044.79958 -15.80876 -186.24901 -194.43779
E(xc) -215.77388 -215.51963 -215.64366 0.24390 -0.02587 0.00298
Local -3496.99131 -5474.92980 -3910.29646 12.58172 400.68804 425.96668
n-local -87.95148 -93.91908 -95.62013 -1.87940 -1.65765 -1.87349
augment 13.58452 15.39086 15.66510 0.45467 0.25821 0.45017
Kinetic 844.22243 859.44084 864.85981 0.53581 -0.37668 3.23713
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9558090 -2.9889618 -2.8501140 -0.1027362 -0.0107568 -0.0186155
in kB -0.3946442 -0.3990706 -0.3805323 -0.0137168 -0.0014362 -0.0024854
external PRESSURE = -0.3914157 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
-----------------------------------------------------------------------------------------------
-.108E+02 -.286E+02 0.498E+02 0.108E+02 0.297E+02 -.520E+02 -.139E-02 -.112E+01 0.217E+01 0.104E-02 -.263E-03 -.157E-02
0.163E+02 -.536E+01 0.147E+03 -.170E+02 0.291E+01 -.145E+03 0.780E+00 0.254E+01 -.205E+01 0.102E-02 0.548E-03 -.368E-03
-.660E+02 -.188E+03 0.835E+02 0.662E+02 0.188E+03 -.837E+02 -.173E+00 -.417E+00 0.138E+00 0.184E-03 -.141E-02 0.156E-02
0.880E+02 0.212E+03 -.729E+02 -.900E+02 -.217E+03 0.767E+02 0.201E+01 0.499E+01 -.379E+01 -.113E-03 -.554E-03 0.571E-04
-.234E+03 0.606E+02 0.255E+02 0.240E+03 -.624E+02 -.279E+02 -.595E+01 0.184E+01 0.245E+01 0.228E-02 0.492E-03 -.174E-02
0.221E+03 -.988E+02 -.298E+02 -.227E+03 0.101E+03 0.289E+02 0.620E+01 -.205E+01 0.921E+00 0.498E-03 -.110E-03 -.281E-02
0.167E+02 0.165E+02 0.823E+02 -.182E+02 -.187E+02 -.872E+02 0.151E+01 0.224E+01 0.493E+01 0.150E-03 0.525E-04 -.256E-03
-.139E+02 -.523E+02 0.605E+02 0.146E+02 0.554E+02 -.653E+02 -.640E+00 -.306E+01 0.474E+01 0.281E-03 0.356E-03 0.391E-03
-.293E+02 -.612E+02 -.336E+02 0.310E+02 0.637E+02 0.385E+02 -.166E+01 -.254E+01 -.484E+01 0.204E-03 -.215E-03 0.771E-03
-.340E+02 0.765E+02 -.151E+02 0.381E+02 -.803E+02 0.157E+02 -.404E+01 0.381E+01 -.644E+00 -.537E-04 -.216E-03 0.416E-04
0.331E+02 0.188E+02 -.718E+02 -.346E+02 -.169E+02 0.769E+02 0.142E+01 -.190E+01 -.508E+01 0.178E-03 -.402E-03 -.107E-03
0.643E+02 0.569E+02 0.201E+02 -.688E+02 -.594E+02 -.224E+02 0.450E+01 0.252E+01 0.228E+01 -.674E-04 0.438E-04 0.270E-03
-.456E+02 0.719E+02 -.998E+01 0.465E+02 -.774E+02 0.109E+02 -.910E+00 0.545E+01 -.918E+00 0.724E-03 0.141E-03 -.224E-03
-.456E+02 0.733E+00 0.669E+02 0.458E+02 0.230E+00 -.724E+02 -.241E+00 -.951E+00 0.550E+01 0.968E-04 -.172E-04 -.136E-03
-.795E+02 -.267E+02 -.281E+02 0.837E+02 0.297E+02 0.305E+02 -.416E+01 -.294E+01 -.244E+01 0.532E-04 0.136E-03 -.772E-03
0.771E+02 0.326E+02 -.149E+02 -.807E+02 -.369E+02 0.155E+02 0.357E+01 0.424E+01 -.560E+00 -.144E-03 -.119E-03 -.450E-03
0.433E+02 -.590E+02 -.499E+02 -.447E+02 0.631E+02 0.537E+02 0.137E+01 -.401E+01 -.378E+01 0.146E-04 0.653E-03 -.427E-03
0.458E+02 -.433E+02 0.527E+02 -.464E+02 0.455E+02 -.578E+02 0.608E+00 -.217E+01 0.510E+01 0.157E-03 -.245E-03 -.860E-03
0.709E+02 0.149E+03 0.210E+03 -.727E+02 -.148E+03 -.244E+03 0.181E+01 -.445E+00 0.342E+02 0.500E-03 -.281E-02 -.487E-03
-.140E+03 -.147E+02 -.212E+03 0.135E+03 0.225E+02 0.246E+03 0.517E+01 -.786E+01 -.335E+02 0.533E-02 -.496E-02 -.227E-02
0.295E+02 -.112E+03 -.234E+03 -.116E+02 0.116E+03 0.265E+03 -.179E+02 -.439E+01 -.305E+02 0.343E-02 -.903E-03 -.378E-02
-----------------------------------------------------------------------------------------------
0.668E+01 0.623E+01 0.257E+02 -.284E-13 -.142E-13 0.000E+00 -.670E+01 -.622E+01 -.257E+02 0.158E-01 -.981E-02 -.132E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24053 10.39918 10.27243 -0.018173 -0.024411 0.016226
6.45571 11.39130 8.71546 0.042209 0.088720 0.004421
6.96420 12.63398 8.72384 -0.019146 -0.051832 -0.021491
5.14662 7.93204 10.63477 0.005981 0.010469 0.003245
8.88524 9.80873 10.51866 -0.005138 -0.006224 0.013544
3.95484 11.55158 11.13686 0.034023 0.002752 0.019410
6.16187 10.95906 7.75377 -0.033010 -0.029934 -0.035981
7.08863 13.22426 7.81130 0.000089 -0.000740 -0.030294
7.28226 13.12061 9.65034 -0.000712 0.016798 0.034569
5.94659 7.18438 10.75990 0.004695 -0.004520 -0.013359
4.86974 8.31572 11.63034 -0.014439 0.006223 0.024522
4.26852 7.44142 10.18852 0.020623 -0.004140 -0.007629
9.05981 8.73624 10.69785 0.002986 -0.036392 -0.001005
8.91837 9.99628 9.43241 -0.000538 0.011578 -0.019016
9.69555 10.38104 10.99370 0.020036 0.002284 0.014764
3.25317 10.70840 11.24612 -0.013620 -0.024903 -0.004542
3.68936 12.32720 11.86809 -0.019413 0.021149 0.028230
3.84367 11.97393 10.12374 0.003469 0.010612 -0.014463
5.57289 8.97803 9.75987 -0.002945 -0.027359 -0.030990
7.64915 10.21138 11.10119 -0.010630 0.016379 0.014103
5.29509 11.14057 11.40183 0.003653 0.023489 0.005736
-----------------------------------------------------------------------------------
total drift: -0.006700 -0.000003 -0.003401
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5312634285 eV
energy without entropy= -116.5429751894 energy(sigma->0) = -116.53516735
d Force = 0.2707495E-04[ 0.495E-05, 0.492E-04] d Energy = 0.3622391E-04-0.915E-05
d Force = 0.9218230E-01[ 0.923E-01, 0.921E-01] d Ewald = 0.9218230E-01 0.335E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 180( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3079871E-03 (-0.7790219E-02)
number of electron 53.9999987 magnetization 0.0000000
augmentation part 2.4837199 magnetization 0.0000000
free energy = -0.116531570280E+03 energy without entropy= -0.116543293103E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 180( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8970531E-04 (-0.1376779E-03)
number of electron 53.9999987 magnetization 0.0000000
augmentation part 2.4840581 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1580
1.1580
free energy = -0.116531659985E+03 energy without entropy= -0.116543383915E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 180( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.6410087E-05 (-0.4484162E-05)
number of electron 53.9999987 magnetization 0.0000000
augmentation part 2.4840581 magnetization 0.0000000
free energy = -0.116531653575E+03 energy without entropy= -0.116543376799E+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 -93.7746 2 -58.4306 3 -58.8501 4 -59.5597 5 -59.5247
6 -59.5252 7 -41.9158 8 -42.0580 9 -42.0231 10 -41.8277
11 -41.8657 12 -41.8463 13 -41.7824 14 -41.8388 15 -41.7704
16 -41.7859 17 -41.8058 18 -41.8175 19 -80.3136 20 -80.2501
21 -80.2391
E-fermi : -6.0300 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 -25.4535 1.00000
2 -24.8002 1.00000
3 -24.7616 1.00000
4 -18.7992 1.00000
5 -17.1244 1.00000
6 -16.7006 1.00000
7 -16.4251 1.00000
8 -14.1655 1.00000
9 -12.9195 1.00000
10 -11.8349 1.00000
11 -11.5784 1.00000
12 -11.4048 1.00000
13 -10.8688 1.00000
14 -10.8077 1.00000
15 -10.6736 1.00000
16 -10.5013 1.00000
17 -10.4166 1.00000
18 -10.2355 1.00000
19 -9.6639 1.00000
20 -8.2886 1.00000
21 -7.7274 1.00000
22 -7.5109 1.00000
23 -6.9258 1.00000
24 -6.8119 1.00000
25 -6.7190 1.00001
26 -6.6173 1.00013
27 -6.1982 0.99986
28 -1.6333 -0.00000
29 -0.5339 0.00000
30 -0.1877 0.00000
31 -0.1454 0.00000
32 0.0479 0.00000
33 0.0963 0.00000
34 0.1060 0.00000
35 0.2440 0.00000
36 0.2926 0.00000
37 0.2969 0.00000
38 0.3551 0.00000
39 0.4544 0.00000
40 0.4605 0.00000
41 0.4673 0.00000
42 0.4807 0.00000
43 0.4994 0.00000
44 0.5179 0.00000
45 0.5527 0.00000
46 0.5910 0.00000
47 0.6528 0.00000
48 0.6680 0.00000
49 0.6939 0.00000
50 0.7173 0.00000
51 0.7402 0.00000
52 0.7960 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4535 1.00000
2 -24.8002 1.00000
3 -24.7616 1.00000
4 -18.7992 1.00000
5 -17.1244 1.00000
6 -16.7006 1.00000
7 -16.4251 1.00000
8 -14.1655 1.00000
9 -12.9195 1.00000
10 -11.8349 1.00000
11 -11.5784 1.00000
12 -11.4048 1.00000
13 -10.8688 1.00000
14 -10.8077 1.00000
15 -10.6736 1.00000
16 -10.5013 1.00000
17 -10.4166 1.00000
18 -10.2355 1.00000
19 -9.6639 1.00000
20 -8.2886 1.00000
21 -7.7274 1.00000
22 -7.5109 1.00000
23 -6.9258 1.00000
24 -6.8119 1.00000
25 -6.7190 1.00001
26 -6.6173 1.00013
27 -6.1982 0.99986
28 -1.6333 -0.00000
29 -0.5339 0.00000
30 -0.1877 0.00000
31 -0.1454 0.00000
32 0.0479 0.00000
33 0.0963 0.00000
34 0.1060 0.00000
35 0.2440 0.00000
36 0.2926 0.00000
37 0.2969 0.00000
38 0.3551 0.00000
39 0.4544 0.00000
40 0.4605 0.00000
41 0.4673 0.00000
42 0.4807 0.00000
43 0.4994 0.00000
44 0.5179 0.00000
45 0.5527 0.00000
46 0.5910 0.00000
47 0.6528 0.00000
48 0.6680 0.00000
49 0.6939 0.00000
50 0.7173 0.00000
51 0.7402 0.00000
52 0.7960 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.000 -0.012 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.012 8.122 0.004 -0.000 15.162 0.007 -0.001
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.001 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.000 -0.012 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.012 8.122 0.004 -0.000 15.162 0.007 -0.001
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
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total augmentation occupancy for first ion, spin component: 1
11.594 -5.979 -0.683 1.196 -0.117 0.293 -0.505 0.053
-5.979 3.272 0.503 -0.883 0.086 -0.199 0.342 -0.036
-0.683 0.503 5.214 0.594 0.042 -1.632 -0.303 -0.014
1.196 -0.883 0.594 5.375 0.251 -0.302 -1.681 -0.123
-0.117 0.086 0.042 0.251 5.603 -0.014 -0.124 -1.807
0.293 -0.199 -1.632 -0.302 -0.014 0.535 0.132 0.004
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0.053 -0.036 -0.014 -0.123 -1.807 0.004 0.052 0.609
total augmentation occupancy for first ion, spin component: 2
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0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000
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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 1185.40888 2153.36004 1292.69687 3.25380 -212.23837 -233.29401
Hartree 1751.78171 2752.18482 2045.23194 -16.14493 -185.87486 -194.53412
E(xc) -215.77151 -215.51467 -215.64040 0.24338 -0.02476 0.00213
Local -3495.16818 -5474.78766 -3911.05817 13.39942 399.91651 426.01129
n-local -87.95538 -93.92028 -95.62065 -1.87584 -1.65643 -1.85923
augment 13.58601 15.38857 15.66619 0.45662 0.25572 0.44907
Kinetic 844.24065 859.36242 864.85972 0.55669 -0.43778 3.24559
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9336702 -2.9826103 -2.9203504 -0.1108614 -0.0599517 0.0207244
in kB -0.3916883 -0.3982225 -0.3899099 -0.0148016 -0.0080044 0.0027670
external PRESSURE = -0.3932736 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
-----------------------------------------------------------------------------------------------
-.105E+02 -.286E+02 0.498E+02 0.105E+02 0.297E+02 -.520E+02 -.793E-01 -.111E+01 0.216E+01 -.410E-03 -.174E-02 -.137E-02
0.162E+02 -.521E+01 0.146E+03 -.170E+02 0.273E+01 -.144E+03 0.757E+00 0.250E+01 -.206E+01 -.191E-02 -.545E-02 0.370E-02
-.661E+02 -.188E+03 0.837E+02 0.662E+02 0.188E+03 -.838E+02 -.164E+00 -.393E+00 0.129E+00 0.381E-02 0.331E-02 0.126E-01
0.879E+02 0.212E+03 -.730E+02 -.900E+02 -.217E+03 0.768E+02 0.200E+01 0.499E+01 -.379E+01 -.475E-02 0.149E-02 0.630E-02
-.234E+03 0.607E+02 0.253E+02 0.240E+03 -.625E+02 -.278E+02 -.595E+01 0.185E+01 0.245E+01 0.557E-02 0.586E-02 -.503E-02
0.221E+03 -.988E+02 -.298E+02 -.227E+03 0.101E+03 0.290E+02 0.618E+01 -.206E+01 0.918E+00 0.634E-03 -.431E-02 -.142E-01
0.167E+02 0.165E+02 0.822E+02 -.183E+02 -.188E+02 -.871E+02 0.152E+01 0.224E+01 0.491E+01 0.309E-03 -.470E-04 0.730E-03
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-.293E+02 -.612E+02 -.335E+02 0.310E+02 0.638E+02 0.384E+02 -.166E+01 -.255E+01 -.483E+01 -.156E-03 -.233E-02 0.136E-02
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0.643E+02 0.569E+02 0.201E+02 -.688E+02 -.595E+02 -.224E+02 0.450E+01 0.253E+01 0.228E+01 -.751E-03 0.675E-03 0.175E-02
-.455E+02 0.720E+02 -.993E+01 0.464E+02 -.775E+02 0.108E+02 -.902E+00 0.546E+01 -.912E+00 0.204E-02 0.119E-02 -.641E-03
-.456E+02 0.692E+00 0.669E+02 0.459E+02 0.279E+00 -.724E+02 -.249E+00 -.956E+00 0.550E+01 0.433E-03 0.357E-03 0.397E-03
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0.770E+02 0.326E+02 -.149E+02 -.806E+02 -.368E+02 0.154E+02 0.356E+01 0.423E+01 -.550E+00 0.920E-03 -.329E-04 -.243E-02
0.434E+02 -.590E+02 -.500E+02 -.447E+02 0.630E+02 0.538E+02 0.138E+01 -.400E+01 -.378E+01 0.577E-03 0.116E-02 -.246E-02
0.458E+02 -.434E+02 0.526E+02 -.464E+02 0.456E+02 -.577E+02 0.612E+00 -.217E+01 0.509E+01 0.769E-03 -.231E-02 -.183E-02
0.709E+02 0.148E+03 0.210E+03 -.727E+02 -.148E+03 -.244E+03 0.180E+01 -.459E+00 0.342E+02 -.287E-02 0.501E-02 0.130E-01
-.140E+03 -.150E+02 -.212E+03 0.135E+03 0.230E+02 0.245E+03 0.512E+01 -.794E+01 -.335E+02 0.194E-01 -.307E-01 -.824E-02
0.292E+02 -.111E+03 -.234E+03 -.113E+02 0.116E+03 0.264E+03 -.179E+02 -.436E+01 -.305E+02 0.162E-01 -.193E-01 -.203E-01
-----------------------------------------------------------------------------------------------
0.689E+01 0.630E+01 0.257E+02 -.711E-13 0.000E+00 -.227E-12 -.694E+01 -.625E+01 -.257E+02 0.398E-01 -.471E-01 -.163E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24068 10.39942 10.27259 -0.045440 -0.011823 0.015311
6.45645 11.39199 8.71538 0.006669 0.020943 -0.013628
6.96408 12.63390 8.72189 0.005617 0.018236 -0.035599
5.14764 7.93200 10.63394 -0.010022 0.019667 0.017010
8.88482 9.80778 10.51929 -0.005436 0.015175 0.033462
3.95528 11.55207 11.13868 -0.007023 -0.015859 0.012229
6.16109 10.95768 7.75407 -0.022552 -0.016706 -0.014838
7.08785 13.22370 7.80780 -0.002870 -0.017061 -0.005717
7.28227 13.12273 9.64773 -0.003047 0.009358 0.023808
5.94765 7.18540 10.75930 0.019006 -0.018680 -0.008356
4.86942 8.31567 11.62950 -0.010794 0.002197 0.017562
4.27039 7.44088 10.18717 0.013405 -0.009408 -0.009281
9.05752 8.73507 10.69736 0.002177 -0.042921 0.004333
8.91925 9.99612 9.43355 -0.002758 0.015414 -0.028544
9.69567 10.37906 10.99585 0.009763 -0.008617 0.007559
3.25311 10.70790 11.24650 0.001384 -0.004988 -0.006610
3.68863 12.32635 11.87088 -0.016984 0.022245 0.030264
3.84333 11.97583 10.12609 0.003896 0.010942 -0.013249
5.57332 8.97778 9.75928 0.008595 0.004463 -0.031524
7.64862 10.21270 11.10151 0.017078 0.003606 0.013855
5.29473 11.14130 11.40263 0.039337 0.003818 -0.008047
-----------------------------------------------------------------------------------
total drift: -0.008872 0.000203 -0.002793
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5316535749 eV
energy without entropy= -116.5433767990 energy(sigma->0) = -116.53556132
d Force = 0.3975578E-03[ 0.249E-03, 0.546E-03] d Energy = 0.3901464E-03 0.741E-05
d Force = 0.5694280E+00[ 0.571E+00, 0.568E+00] d Ewald = 0.5694284E+00-0.452E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000390 1 .order -0.000398 -0.000546 -0.000249
(g-gl).g = 0.151E-02 g.g = 0.153E-02 gl.gl = 0.186E-02
g(Force) = 0.153E-02 g(Stress)= 0.000E+00 ortho = 0.462E-04
gamma = 0.81586
trial = 0.34862
opt step = 0.64017 (harmonic = 0.64017) maximal distance =0.00513019
next E = -116.531765 (d E = -0.00050)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 181( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3923056E-04 (-0.5344604E-02)
number of electron 53.9999986 magnetization -0.0000000
augmentation part 2.4836742 magnetization 0.0000000
free energy = -0.116531699216E+03 energy without entropy= -0.116543431949E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 181( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.5516569E-04 (-0.9022275E-04)
number of electron 53.9999986 magnetization -0.0000000
augmentation part 2.4839979 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2075
1.2075
free energy = -0.116531754381E+03 energy without entropy= -0.116543488441E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 181( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.4000688E-05 (-0.2868353E-05)
number of electron 53.9999986 magnetization -0.0000000
augmentation part 2.4839979 magnetization 0.0000000
free energy = -0.116531750381E+03 energy without entropy= -0.116543484103E+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 -93.7776 2 -58.4309 3 -58.8501 4 -59.5589 5 -59.5276
6 -59.5236 7 -41.9094 8 -42.0501 9 -42.0202 10 -41.8319
11 -41.8636 12 -41.8472 13 -41.7874 14 -41.8440 15 -41.7698
16 -41.7756 17 -41.8027 18 -41.8139 19 -80.3153 20 -80.2527
21 -80.2392
E-fermi : -6.0314 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 -25.4551 1.00000
2 -24.8022 1.00000
3 -24.7646 1.00000
4 -18.8013 1.00000
5 -17.1245 1.00000
6 -16.7008 1.00000
7 -16.4239 1.00000
8 -14.1621 1.00000
9 -12.9197 1.00000
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12 -11.4024 1.00000
13 -10.8689 1.00000
14 -10.8093 1.00000
15 -10.6739 1.00000
16 -10.5032 1.00000
17 -10.4158 1.00000
18 -10.2354 1.00000
19 -9.6664 1.00000
20 -8.2862 1.00000
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23 -6.9278 1.00000
24 -6.8116 1.00000
25 -6.7195 1.00001
26 -6.6155 1.00014
27 -6.1997 0.99985
28 -1.6294 -0.00000
29 -0.5320 0.00000
30 -0.1843 0.00000
31 -0.1433 0.00000
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33 0.0991 0.00000
34 0.1063 0.00000
35 0.2428 0.00000
36 0.2903 0.00000
37 0.2941 0.00000
38 0.3582 0.00000
39 0.4555 0.00000
40 0.4600 0.00000
41 0.4702 0.00000
42 0.4800 0.00000
43 0.5011 0.00000
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48 0.6656 0.00000
49 0.6910 0.00000
50 0.7147 0.00000
51 0.7358 0.00000
52 0.7947 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4551 1.00000
2 -24.8022 1.00000
3 -24.7646 1.00000
4 -18.8013 1.00000
5 -17.1245 1.00000
6 -16.7008 1.00000
7 -16.4239 1.00000
8 -14.1621 1.00000
9 -12.9197 1.00000
10 -11.8362 1.00000
11 -11.5797 1.00000
12 -11.4024 1.00000
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14 -10.8093 1.00000
15 -10.6739 1.00000
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18 -10.2354 1.00000
19 -9.6664 1.00000
20 -8.2862 1.00000
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23 -6.9278 1.00000
24 -6.8116 1.00000
25 -6.7195 1.00001
26 -6.6155 1.00014
27 -6.1997 0.99985
28 -1.6294 -0.00000
29 -0.5320 0.00000
30 -0.1843 0.00000
31 -0.1433 0.00000
32 0.0482 0.00000
33 0.0991 0.00000
34 0.1063 0.00000
35 0.2428 0.00000
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47 0.6490 0.00000
48 0.6656 0.00000
49 0.6910 0.00000
50 0.7147 0.00000
51 0.7358 0.00000
52 0.7947 0.00000
--------------------------------------------------------------------------------------------------------
soft 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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27.406 38.252 -0.006 0.011 -0.000 -0.012 0.021 -0.001
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0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.001 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.000 -0.012 0.021 -0.001
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0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.001 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.583 -5.972 -0.683 1.197 -0.104 0.293 -0.505 0.047
-5.972 3.268 0.503 -0.884 0.078 -0.199 0.342 -0.033
-0.683 0.503 5.206 0.591 0.042 -1.630 -0.302 -0.014
1.197 -0.884 0.591 5.369 0.258 -0.302 -1.680 -0.126
-0.104 0.078 0.042 0.258 5.602 -0.014 -0.126 -1.806
0.293 -0.199 -1.630 -0.302 -0.014 0.534 0.132 0.004
-0.505 0.342 -0.302 -1.680 -0.126 0.132 0.547 0.053
0.047 -0.033 -0.014 -0.126 -1.806 0.004 0.053 0.609
total augmentation occupancy for first ion, spin component: 2
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0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
------------------------ 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 1184.63278 2153.44471 1292.91006 2.82359 -211.89783 -233.23572
Hartree 1751.05105 2752.05468 2045.58945 -16.42012 -185.56401 -194.61349
E(xc) -215.76861 -215.50976 -215.63692 0.24299 -0.02393 0.00153
Local -3493.66028 -5474.67349 -3911.69519 14.07690 399.27407 426.04927
n-local -87.95864 -93.92016 -95.61930 -1.87237 -1.65457 -1.84987
augment 13.58667 15.38605 15.66639 0.45824 0.25358 0.44826
Kinetic 844.25743 859.30277 864.85790 0.57264 -0.49072 3.25270
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9154523 -2.9710590 -2.9834729 -0.1181322 -0.1034182 0.0526985
in kB -0.3892560 -0.3966803 -0.3983377 -0.0157724 -0.0138079 0.0070360
external PRESSURE = -0.3947580 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 -.286E+02 0.498E+02 0.103E+02 0.297E+02 -.520E+02 -.140E+00 -.111E+01 0.216E+01 0.694E-03 -.242E-02 -.961E-03
0.162E+02 -.508E+01 0.146E+03 -.170E+02 0.258E+01 -.144E+03 0.740E+00 0.248E+01 -.207E+01 -.358E-03 -.419E-02 0.280E-02
-.661E+02 -.188E+03 0.838E+02 0.663E+02 0.188E+03 -.840E+02 -.157E+00 -.374E+00 0.125E+00 0.319E-02 0.152E-02 0.931E-02
0.879E+02 0.212E+03 -.730E+02 -.899E+02 -.217E+03 0.769E+02 0.199E+01 0.500E+01 -.378E+01 -.251E-02 0.558E-03 0.447E-02
-.234E+03 0.608E+02 0.252E+02 0.240E+03 -.627E+02 -.276E+02 -.595E+01 0.187E+01 0.245E+01 0.491E-02 0.338E-02 -.409E-02
0.221E+03 -.988E+02 -.299E+02 -.228E+03 0.101E+03 0.290E+02 0.617E+01 -.206E+01 0.912E+00 0.153E-02 -.351E-02 -.104E-01
0.168E+02 0.166E+02 0.821E+02 -.183E+02 -.188E+02 -.870E+02 0.152E+01 0.224E+01 0.489E+01 0.419E-03 -.120E-03 0.545E-03
-.138E+02 -.521E+02 0.605E+02 0.145E+02 0.551E+02 -.652E+02 -.630E+00 -.303E+01 0.473E+01 0.720E-03 0.263E-03 0.265E-02
-.293E+02 -.612E+02 -.334E+02 0.309E+02 0.638E+02 0.383E+02 -.166E+01 -.255E+01 -.482E+01 -.116E-04 -.201E-02 0.114E-02
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0.333E+02 0.188E+02 -.717E+02 -.347E+02 -.169E+02 0.768E+02 0.143E+01 -.189E+01 -.507E+01 0.617E-03 -.802E-03 -.738E-03
0.643E+02 0.570E+02 0.202E+02 -.688E+02 -.595E+02 -.225E+02 0.450E+01 0.253E+01 0.229E+01 -.238E-03 0.541E-03 0.138E-02
-.454E+02 0.720E+02 -.988E+01 0.463E+02 -.775E+02 0.108E+02 -.895E+00 0.546E+01 -.908E+00 0.167E-02 0.918E-03 -.552E-03
-.457E+02 0.659E+00 0.668E+02 0.459E+02 0.319E+00 -.724E+02 -.255E+00 -.960E+00 0.550E+01 0.387E-03 0.350E-04 0.387E-03
-.795E+02 -.265E+02 -.282E+02 0.836E+02 0.294E+02 0.306E+02 -.415E+01 -.292E+01 -.244E+01 -.373E-03 0.398E-03 -.246E-02
0.770E+02 0.326E+02 -.148E+02 -.805E+02 -.368E+02 0.153E+02 0.355E+01 0.422E+01 -.542E+00 0.864E-03 -.172E-03 -.181E-02
0.434E+02 -.589E+02 -.500E+02 -.448E+02 0.629E+02 0.538E+02 0.138E+01 -.400E+01 -.378E+01 0.659E-03 0.859E-03 -.191E-02
0.458E+02 -.435E+02 0.526E+02 -.464E+02 0.456E+02 -.577E+02 0.615E+00 -.218E+01 0.509E+01 0.760E-03 -.184E-02 -.149E-02
0.708E+02 0.148E+03 0.210E+03 -.726E+02 -.148E+03 -.244E+03 0.180E+01 -.472E+00 0.343E+02 -.846E-03 0.102E-02 0.985E-02
-.141E+03 -.153E+02 -.212E+03 0.136E+03 0.233E+02 0.245E+03 0.508E+01 -.801E+01 -.335E+02 0.157E-01 -.240E-01 -.646E-02
0.290E+02 -.111E+03 -.234E+03 -.110E+02 0.116E+03 0.264E+03 -.180E+02 -.434E+01 -.305E+02 0.127E-01 -.146E-01 -.140E-01
-----------------------------------------------------------------------------------------------
0.708E+01 0.633E+01 0.256E+02 0.782E-13 -.284E-13 0.568E-13 -.713E+01 -.629E+01 -.256E+02 0.399E-01 -.445E-01 -.117E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24081 10.39962 10.27271 -0.067339 0.000243 0.015363
6.45706 11.39257 8.71531 -0.022801 -0.036457 -0.028480
6.96399 12.63383 8.72026 0.027485 0.078664 -0.044315
5.14849 7.93196 10.63324 -0.024863 0.026511 0.027109
8.88447 9.80698 10.51982 -0.004919 0.033760 0.049567
3.95565 11.55249 11.14021 -0.042506 -0.029720 0.004777
6.16043 10.95652 7.75433 -0.013717 -0.005299 0.003440
7.08719 13.22323 7.80487 -0.005391 -0.030665 0.015162
7.28228 13.12451 9.64554 -0.005541 0.002324 0.013573
5.94854 7.18625 10.75880 0.031176 -0.030789 -0.004118
4.86916 8.31562 11.62879 -0.007784 -0.001356 0.011047
4.27196 7.44044 10.18604 0.007283 -0.013871 -0.010650
9.05560 8.73410 10.69695 0.001294 -0.048326 0.008517
8.91998 9.99599 9.43451 -0.004517 0.018630 -0.035578
9.69578 10.37740 10.99764 0.000013 -0.018436 0.000779
3.25306 10.70748 11.24681 0.014435 0.012219 -0.008607
3.68803 12.32564 11.87322 -0.015246 0.023143 0.032045
3.84304 11.97742 10.12806 0.004404 0.010759 -0.011313
5.57368 8.97757 9.75878 0.018540 0.029547 -0.033755
7.64818 10.21380 11.10178 0.040111 -0.008450 0.014809
5.29443 11.14191 11.40329 0.069883 -0.012431 -0.019372
-----------------------------------------------------------------------------------
total drift: -0.008888 0.000720 -0.001035
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5317503805 eV
energy without entropy= -116.5434841034 energy(sigma->0) = -116.53566162
d Force = 0.1012484E-03[-0.558E-05, 0.208E-03] d Energy = 0.9680565E-04 0.444E-05
d Force = 0.4782439E+00[ 0.479E+00, 0.477E+00] d Ewald = 0.4782442E+00-0.282E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 182( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2913903E-03 (-0.4348557E-02)
number of electron 53.9999986 magnetization -0.0000000
augmentation part 2.4833752 magnetization 0.0000000
free energy = -0.116532045771E+03 energy without entropy= -0.116543782034E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 182( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3756258E-04 (-0.6767484E-04)
number of electron 53.9999986 magnetization -0.0000000
augmentation part 2.4837082 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2106
1.2106
free energy = -0.116532083334E+03 energy without entropy= -0.116543819995E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 182( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1560739E-05 (-0.2272747E-05)
number of electron 53.9999986 magnetization -0.0000000
augmentation part 2.4837082 magnetization -0.0000000
free energy = -0.116532081773E+03 energy without entropy= -0.116543817579E+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 -93.7791 2 -58.4312 3 -58.8499 4 -59.5603 5 -59.5285
6 -59.5254 7 -41.9066 8 -42.0527 9 -42.0168 10 -41.8307
11 -41.8660 12 -41.8485 13 -41.7847 14 -41.8400 15 -41.7712
16 -41.7749 17 -41.7988 18 -41.8104 19 -80.3180 20 -80.2512
21 -80.2421
E-fermi : -6.0328 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 -25.4560 1.00000
2 -24.8030 1.00000
3 -24.7659 1.00000
4 -18.7976 1.00000
5 -17.1238 1.00000
6 -16.7015 1.00000
7 -16.4223 1.00000
8 -14.1614 1.00000
9 -12.9191 1.00000
10 -11.8369 1.00000
11 -11.5792 1.00000
12 -11.4005 1.00000
13 -10.8694 1.00000
14 -10.8086 1.00000
15 -10.6738 1.00000
16 -10.5022 1.00000
17 -10.4167 1.00000
18 -10.2349 1.00000
19 -9.6647 1.00000
20 -8.2860 1.00000
21 -7.7282 1.00000
22 -7.5111 1.00000
23 -6.9259 1.00000
24 -6.8125 1.00000
25 -6.7194 1.00001
26 -6.6163 1.00015
27 -6.2011 0.99985
28 -1.6299 -0.00000
29 -0.5313 0.00000
30 -0.1828 0.00000
31 -0.1416 0.00000
32 0.0490 0.00000
33 0.1016 0.00000
34 0.1067 0.00000
35 0.2436 0.00000
36 0.2878 0.00000
37 0.2950 0.00000
38 0.3602 0.00000
39 0.4570 0.00000
40 0.4606 0.00000
41 0.4710 0.00000
42 0.4803 0.00000
43 0.5027 0.00000
44 0.5176 0.00000
45 0.5436 0.00000
46 0.5880 0.00000
47 0.6463 0.00000
48 0.6653 0.00000
49 0.6910 0.00000
50 0.7140 0.00000
51 0.7339 0.00000
52 0.7930 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4560 1.00000
2 -24.8030 1.00000
3 -24.7659 1.00000
4 -18.7976 1.00000
5 -17.1238 1.00000
6 -16.7015 1.00000
7 -16.4223 1.00000
8 -14.1614 1.00000
9 -12.9191 1.00000
10 -11.8369 1.00000
11 -11.5792 1.00000
12 -11.4005 1.00000
13 -10.8694 1.00000
14 -10.8086 1.00000
15 -10.6738 1.00000
16 -10.5022 1.00000
17 -10.4167 1.00000
18 -10.2349 1.00000
19 -9.6647 1.00000
20 -8.2860 1.00000
21 -7.7282 1.00000
22 -7.5111 1.00000
23 -6.9259 1.00000
24 -6.8125 1.00000
25 -6.7194 1.00001
26 -6.6163 1.00015
27 -6.2011 0.99985
28 -1.6299 -0.00000
29 -0.5313 0.00000
30 -0.1828 0.00000
31 -0.1416 0.00000
32 0.0490 0.00000
33 0.1016 0.00000
34 0.1067 0.00000
35 0.2436 0.00000
36 0.2878 0.00000
37 0.2950 0.00000
38 0.3602 0.00000
39 0.4570 0.00000
40 0.4606 0.00000
41 0.4710 0.00000
42 0.4803 0.00000
43 0.5027 0.00000
44 0.5176 0.00000
45 0.5436 0.00000
46 0.5880 0.00000
47 0.6463 0.00000
48 0.6654 0.00000
49 0.6911 0.00000
50 0.7140 0.00000
51 0.7339 0.00000
52 0.7930 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.012 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.012 8.122 0.004 -0.000 15.162 0.007 -0.001
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.001 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.012 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.012 8.122 0.004 -0.000 15.162 0.007 -0.001
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.001 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.576 -5.968 -0.681 1.197 -0.106 0.292 -0.505 0.048
-5.968 3.265 0.501 -0.884 0.079 -0.198 0.342 -0.033
-0.681 0.501 5.205 0.595 0.042 -1.629 -0.304 -0.014
1.197 -0.884 0.595 5.368 0.256 -0.303 -1.679 -0.125
-0.106 0.079 0.042 0.256 5.597 -0.014 -0.125 -1.805
0.292 -0.198 -1.629 -0.303 -0.014 0.534 0.132 0.004
-0.505 0.342 -0.304 -1.679 -0.125 0.132 0.547 0.053
0.048 -0.033 -0.014 -0.125 -1.805 0.004 0.053 0.608
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
------------------------ 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 1183.77669 2153.13601 1293.31983 2.53133 -211.33921 -233.32748
Hartree 1750.30915 2751.69263 2045.93756 -16.60602 -185.27119 -194.59708
E(xc) -215.75843 -215.49924 -215.62643 0.24257 -0.02347 0.00141
Local -3492.06394 -5473.99865 -3912.48058 14.53883 398.45998 426.10558
n-local -87.95303 -93.89937 -95.60427 -1.87479 -1.63672 -1.85593
augment 13.58772 15.38488 15.66623 0.45911 0.25034 0.44914
Kinetic 844.22156 859.21216 864.79566 0.58454 -0.55124 3.27352
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9361317 -3.0274350 -3.0478545 -0.1244218 -0.1115148 0.0491532
in kB -0.3920170 -0.4042073 -0.4069336 -0.0166121 -0.0148889 0.0065627
external PRESSURE = -0.4010526 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 -.286E+02 0.498E+02 0.102E+02 0.297E+02 -.520E+02 -.130E+00 -.111E+01 0.215E+01 -.281E-02 -.253E-02 0.146E-02
0.161E+02 -.512E+01 0.146E+03 -.169E+02 0.261E+01 -.144E+03 0.730E+00 0.247E+01 -.207E+01 -.690E-03 0.141E-02 0.541E-02
-.661E+02 -.188E+03 0.838E+02 0.662E+02 0.188E+03 -.840E+02 -.160E+00 -.385E+00 0.132E+00 0.164E-04 -.132E-02 0.122E-01
0.879E+02 0.212E+03 -.731E+02 -.899E+02 -.217E+03 0.769E+02 0.199E+01 0.500E+01 -.379E+01 -.429E-02 -.270E-03 0.537E-02
-.234E+03 0.609E+02 0.251E+02 0.240E+03 -.628E+02 -.275E+02 -.595E+01 0.187E+01 0.244E+01 0.280E-02 0.183E-02 -.515E-02
0.221E+03 -.987E+02 -.301E+02 -.228E+03 0.101E+03 0.292E+02 0.617E+01 -.206E+01 0.905E+00 0.826E-03 -.238E-02 -.847E-02
0.168E+02 0.166E+02 0.820E+02 -.184E+02 -.189E+02 -.869E+02 0.152E+01 0.225E+01 0.488E+01 -.257E-03 -.165E-03 -.210E-05
-.138E+02 -.521E+02 0.606E+02 0.144E+02 0.551E+02 -.653E+02 -.626E+00 -.303E+01 0.474E+01 0.417E-03 0.820E-03 0.193E-02
-.292E+02 -.612E+02 -.334E+02 0.309E+02 0.638E+02 0.382E+02 -.165E+01 -.255E+01 -.481E+01 -.534E-03 -.185E-02 0.120E-02
-.342E+02 0.765E+02 -.151E+02 0.382E+02 -.804E+02 0.157E+02 -.406E+01 0.381E+01 -.647E+00 -.161E-02 -.587E-04 0.766E-03
0.333E+02 0.188E+02 -.717E+02 -.347E+02 -.169E+02 0.767E+02 0.143E+01 -.189E+01 -.507E+01 -.523E-04 -.485E-03 -.539E-03
0.643E+02 0.570E+02 0.202E+02 -.687E+02 -.596E+02 -.225E+02 0.449E+01 0.253E+01 0.229E+01 -.519E-03 0.618E-03 0.162E-02
-.454E+02 0.720E+02 -.982E+01 0.462E+02 -.775E+02 0.107E+02 -.887E+00 0.546E+01 -.899E+00 0.113E-02 0.947E-03 -.535E-03
-.457E+02 0.641E+00 0.668E+02 0.460E+02 0.338E+00 -.723E+02 -.259E+00 -.960E+00 0.550E+01 0.249E-03 -.211E-03 0.720E-03
-.795E+02 -.265E+02 -.282E+02 0.836E+02 0.294E+02 0.307E+02 -.415E+01 -.291E+01 -.245E+01 -.595E-04 0.792E-03 -.191E-02
0.770E+02 0.326E+02 -.147E+02 -.805E+02 -.368E+02 0.153E+02 0.355E+01 0.422E+01 -.536E+00 0.669E-03 -.222E-03 -.159E-02
0.434E+02 -.588E+02 -.501E+02 -.448E+02 0.628E+02 0.539E+02 0.138E+01 -.399E+01 -.378E+01 0.589E-03 0.274E-04 -.237E-02
0.458E+02 -.435E+02 0.525E+02 -.464E+02 0.457E+02 -.576E+02 0.616E+00 -.218E+01 0.508E+01 0.260E-03 -.202E-02 -.356E-03
0.708E+02 0.148E+03 0.210E+03 -.725E+02 -.148E+03 -.244E+03 0.178E+01 -.451E+00 0.343E+02 -.111E-01 -.314E-02 0.159E-01
-.141E+03 -.156E+02 -.212E+03 0.136E+03 0.236E+02 0.245E+03 0.508E+01 -.808E+01 -.335E+02 -.207E-02 -.193E-01 -.682E-02
0.290E+02 -.111E+03 -.234E+03 -.109E+02 0.116E+03 0.264E+03 -.180E+02 -.437E+01 -.305E+02 -.118E-01 -.986E-02 -.553E-02
-----------------------------------------------------------------------------------------------
0.716E+01 0.640E+01 0.256E+02 0.355E-13 0.284E-13 -.568E-13 -.714E+01 -.637E+01 -.256E+02 -.288E-01 -.373E-01 0.133E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24036 10.39980 10.27295 -0.049738 0.008033 0.006444
6.45741 11.39278 8.71502 -0.027690 -0.034793 -0.029025
6.96413 12.63443 8.71845 0.021753 0.063146 -0.028253
5.14904 7.93216 10.63286 -0.017507 0.019198 0.021063
8.88412 9.80656 10.52071 -0.002401 0.024000 0.036203
3.95562 11.55260 11.14159 -0.048827 -0.019711 0.000938
6.15974 10.95546 7.75458 -0.008299 0.001075 0.010047
7.08656 13.22256 7.80242 -0.003470 -0.025943 0.011903
7.28224 13.12610 9.64373 -0.007407 -0.002024 0.001171
5.94958 7.18675 10.75833 0.028456 -0.027396 -0.001132
4.86886 8.31557 11.62827 -0.006423 -0.000269 0.009626
4.27340 7.43993 10.18495 0.002868 -0.014495 -0.010437
9.05392 8.73284 10.69666 -0.000352 -0.035718 0.009913
8.92059 9.99603 9.43505 -0.005471 0.018820 -0.023298
9.69587 10.37578 10.99923 -0.000789 -0.020531 0.000498
3.25313 10.70721 11.24702 0.018044 0.014842 -0.007705
3.68737 12.32520 11.87554 -0.009970 0.014016 0.026119
3.84283 11.97891 10.12970 0.004603 0.007726 -0.003563
5.57414 8.97763 9.75807 0.017249 0.033028 -0.026143
7.64812 10.21469 11.10214 0.034959 -0.010736 0.011857
5.29474 11.14235 11.40372 0.060414 -0.012268 -0.016226
-----------------------------------------------------------------------------------
total drift: -0.008145 -0.003688 -0.001562
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5320817733 eV
energy without entropy= -116.5438175792 energy(sigma->0) = -116.53599371
d Force = 0.3348300E-03[ 0.297E-03, 0.372E-03] d Energy = 0.3313928E-03 0.344E-05
d Force = 0.7550211E+00[ 0.756E+00, 0.754E+00] d Ewald = 0.7550213E+00-0.255E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000331 1 .order -0.000335 -0.000372 -0.000297
(g-gl).g = 0.228E-02 g.g = 0.219E-02 gl.gl = 0.153E-02
g(Force) = 0.219E-02 g(Stress)= 0.000E+00 ortho =-0.191E-04
gamma = 1.49050
trial = 0.17220
opt step = 0.68878 (harmonic = 0.85713) maximal distance =0.00929201
next E = -116.532677 (d E = -0.00093)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 183( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1276329E-03 (-0.3948767E-01)
number of electron 53.9999985 magnetization -0.0000000
augmentation part 2.4820135 magnetization -0.0000000
free energy = -0.116532210967E+03 energy without entropy= -0.116543956111E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 183( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3714403E-03 (-0.6316090E-03)
number of electron 53.9999985 magnetization -0.0000000
augmentation part 2.4830598 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1687
1.1687
free energy = -0.116532582407E+03 energy without entropy= -0.116544328232E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 183( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.3257183E-04 (-0.2195738E-04)
number of electron 53.9999985 magnetization -0.0000000
augmentation part 2.4827692 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6831
0.9508 2.4155
free energy = -0.116532549835E+03 energy without entropy= -0.116544291863E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 183( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2339726E-04 (-0.1619050E-04)
number of electron 53.9999985 magnetization -0.0000000
augmentation part 2.4824082 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4073
2.3964 0.9127 0.9127
free energy = -0.116532573233E+03 energy without entropy= -0.116544313473E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 183( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1620574E-05 (-0.2500771E-05)
number of electron 53.9999985 magnetization -0.0000000
augmentation part 2.4824082 magnetization 0.0000000
free energy = -0.116532571612E+03 energy without entropy= -0.116544312561E+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 -93.7839 2 -58.4313 3 -58.8491 4 -59.5664 5 -59.5293
6 -59.5357 7 -41.8943 8 -42.0540 9 -42.0085 10 -41.8302
11 -41.8766 12 -41.8558 13 -41.7698 14 -41.8252 15 -41.7696
16 -41.7784 17 -41.7924 18 -41.8080 19 -80.3258 20 -80.2465
21 -80.2517
E-fermi : -6.0369 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 -25.4591 1.00000
2 -24.8056 1.00000
3 -24.7703 1.00000
4 -18.7858 1.00000
5 -17.1223 1.00000
6 -16.7047 1.00000
7 -16.4180 1.00000
8 -14.1573 1.00000
9 -12.9175 1.00000
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12 -11.3937 1.00000
13 -10.8725 1.00000
14 -10.8063 1.00000
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16 -10.4976 1.00000
17 -10.4223 1.00000
18 -10.2333 1.00000
19 -9.6592 1.00000
20 -8.2848 1.00000
21 -7.7346 1.00000
22 -7.5101 1.00000
23 -6.9196 1.00000
24 -6.8158 1.00000
25 -6.7184 1.00001
26 -6.6192 1.00015
27 -6.2051 0.99984
28 -1.6299 -0.00000
29 -0.5325 0.00000
30 -0.1830 0.00000
31 -0.1403 0.00000
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37 0.2942 0.00000
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47 0.6365 0.00000
48 0.6598 0.00000
49 0.6897 0.00000
50 0.7087 0.00000
51 0.7322 0.00000
52 0.7923 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4591 1.00000
2 -24.8056 1.00000
3 -24.7703 1.00000
4 -18.7858 1.00000
5 -17.1223 1.00000
6 -16.7047 1.00000
7 -16.4180 1.00000
8 -14.1573 1.00000
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14 -10.8063 1.00000
15 -10.6734 1.00000
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17 -10.4223 1.00000
18 -10.2333 1.00000
19 -9.6592 1.00000
20 -8.2848 1.00000
21 -7.7346 1.00000
22 -7.5101 1.00000
23 -6.9196 1.00000
24 -6.8158 1.00000
25 -6.7184 1.00001
26 -6.6192 1.00015
27 -6.2051 0.99984
28 -1.6299 -0.00000
29 -0.5325 0.00000
30 -0.1830 0.00000
31 -0.1403 0.00000
32 0.0470 0.00000
33 0.1031 0.00000
34 0.1050 0.00000
35 0.2428 0.00000
36 0.2819 0.00000
37 0.2942 0.00000
38 0.3584 0.00000
39 0.4531 0.00000
40 0.4614 0.00000
41 0.4649 0.00000
42 0.4781 0.00000
43 0.4996 0.00000
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45 0.5424 0.00000
46 0.5846 0.00000
47 0.6365 0.00000
48 0.6598 0.00000
49 0.6897 0.00000
50 0.7087 0.00000
51 0.7322 0.00000
52 0.7923 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.639 27.407 -0.005 0.008 -0.001 -0.009 0.015 -0.001
27.407 38.253 -0.006 0.011 -0.001 -0.012 0.021 -0.002
-0.005 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.001 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.009 -0.012 8.122 0.004 -0.000 15.162 0.007 -0.001
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.002 -0.000 0.002 8.124 -0.001 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.639 27.407 -0.005 0.008 -0.001 -0.009 0.015 -0.001
27.407 38.253 -0.006 0.011 -0.001 -0.012 0.021 -0.002
-0.005 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.001 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.009 -0.012 8.122 0.004 -0.000 15.162 0.007 -0.001
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.002 -0.000 0.002 8.124 -0.001 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.559 -5.959 -0.676 1.200 -0.112 0.290 -0.506 0.050
-5.959 3.261 0.498 -0.885 0.083 -0.197 0.343 -0.034
-0.676 0.498 5.202 0.609 0.041 -1.628 -0.309 -0.014
1.200 -0.885 0.609 5.364 0.249 -0.308 -1.678 -0.122
-0.112 0.083 0.041 0.249 5.583 -0.014 -0.122 -1.799
0.290 -0.197 -1.628 -0.308 -0.014 0.533 0.134 0.004
-0.506 0.343 -0.309 -1.678 -0.122 0.134 0.547 0.052
0.050 -0.034 -0.014 -0.122 -1.799 0.004 0.052 0.606
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
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0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
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0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1181.20136 2152.20453 1294.54885 1.65348 -209.66516 -233.60014
Hartree 1748.10221 2750.61178 2046.95367 -17.15866 -184.40199 -194.55468
E(xc) -215.72639 -215.46628 -215.59350 0.24119 -0.02213 0.00084
Local -3487.29975 -5471.99228 -3914.80769 15.91748 396.03329 426.27364
n-local -87.93284 -93.82340 -95.55517 -1.87764 -1.59521 -1.87265
augment 13.58765 15.37849 15.66293 0.46181 0.24090 0.45104
Kinetic 844.11421 858.94294 864.61380 0.61790 -0.73457 3.32960
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0093938 -3.2000724 -3.2329717 -0.1444449 -0.1448662 0.0276505
in kB -0.4017985 -0.4272570 -0.4316495 -0.0192855 -0.0193418 0.0036918
external PRESSURE = -0.4202350 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
-----------------------------------------------------------------------------------------------
-.987E+01 -.286E+02 0.498E+02 0.998E+01 0.298E+02 -.520E+02 -.988E-01 -.110E+01 0.212E+01 -.422E-02 -.632E-02 0.385E-02
0.158E+02 -.520E+01 0.146E+03 -.166E+02 0.273E+01 -.144E+03 0.700E+00 0.245E+01 -.209E+01 -.361E-02 -.460E-02 -.391E-02
-.660E+02 -.187E+03 0.840E+02 0.662E+02 0.188E+03 -.842E+02 -.169E+00 -.414E+00 0.160E+00 -.145E-02 0.338E-02 -.826E-02
0.878E+02 0.212E+03 -.732E+02 -.898E+02 -.217E+03 0.770E+02 0.200E+01 0.498E+01 -.380E+01 0.165E-02 0.236E-03 -.457E-02
-.234E+03 0.613E+02 0.249E+02 0.240E+03 -.632E+02 -.273E+02 -.594E+01 0.187E+01 0.241E+01 -.437E-02 -.395E-02 0.573E-02
0.221E+03 -.986E+02 -.305E+02 -.227E+03 0.101E+03 0.296E+02 0.617E+01 -.204E+01 0.881E+00 -.597E-03 -.211E-02 0.696E-02
0.169E+02 0.167E+02 0.819E+02 -.185E+02 -.190E+02 -.867E+02 0.154E+01 0.226E+01 0.486E+01 -.740E-03 -.777E-03 -.744E-03
-.137E+02 -.519E+02 0.608E+02 0.143E+02 0.549E+02 -.655E+02 -.615E+00 -.301E+01 0.476E+01 -.341E-03 0.280E-03 -.703E-03
-.291E+02 -.612E+02 -.333E+02 0.308E+02 0.638E+02 0.380E+02 -.164E+01 -.256E+01 -.480E+01 -.686E-04 0.973E-03 0.669E-03
-.342E+02 0.765E+02 -.151E+02 0.383E+02 -.803E+02 0.157E+02 -.406E+01 0.380E+01 -.642E+00 -.479E-03 0.331E-03 -.578E-03
0.334E+02 0.188E+02 -.716E+02 -.349E+02 -.169E+02 0.766E+02 0.145E+01 -.189E+01 -.507E+01 -.454E-04 0.123E-03 -.113E-03
0.641E+02 0.571E+02 0.204E+02 -.686E+02 -.597E+02 -.227E+02 0.449E+01 0.255E+01 0.231E+01 0.467E-03 0.315E-03 -.295E-03
-.451E+02 0.721E+02 -.964E+01 0.460E+02 -.775E+02 0.105E+02 -.863E+00 0.544E+01 -.875E+00 -.556E-03 -.146E-02 0.792E-03
-.458E+02 0.586E+00 0.667E+02 0.461E+02 0.394E+00 -.721E+02 -.272E+00 -.961E+00 0.548E+01 -.480E-03 -.732E-03 -.904E-03
-.795E+02 -.262E+02 -.284E+02 0.837E+02 0.291E+02 0.308E+02 -.416E+01 -.289E+01 -.246E+01 0.383E-03 0.386E-04 0.123E-02
0.769E+02 0.327E+02 -.146E+02 -.804E+02 -.369E+02 0.151E+02 0.355E+01 0.422E+01 -.517E+00 -.844E-03 -.134E-02 0.975E-03
0.434E+02 -.585E+02 -.502E+02 -.448E+02 0.625E+02 0.539E+02 0.139E+01 -.396E+01 -.378E+01 -.425E-03 0.224E-03 0.128E-02
0.458E+02 -.437E+02 0.523E+02 -.464E+02 0.459E+02 -.573E+02 0.616E+00 -.220E+01 0.506E+01 -.751E-03 0.206E-03 -.736E-03
0.706E+02 0.148E+03 0.210E+03 -.723E+02 -.147E+03 -.245E+03 0.172E+01 -.386E+00 0.344E+02 0.844E-04 -.909E-02 -.688E-02
-.140E+03 -.164E+02 -.212E+03 0.135E+03 0.246E+02 0.245E+03 0.509E+01 -.829E+01 -.334E+02 -.680E-02 0.311E-02 0.933E-02
0.289E+02 -.111E+03 -.233E+03 -.108E+02 0.116E+03 0.264E+03 -.181E+02 -.445E+01 -.304E+02 0.469E-02 -.159E-02 0.109E-01
-----------------------------------------------------------------------------------------------
0.724E+01 0.661E+01 0.255E+02 -.142E-13 -.568E-13 0.227E-12 -.723E+01 -.659E+01 -.255E+02 -.185E-01 -.228E-01 0.141E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23901 10.40034 10.27368 0.013315 0.033648 -0.022962
6.45847 11.39340 8.71414 -0.039001 -0.022459 -0.028632
6.96457 12.63622 8.71303 0.002086 0.011877 0.030819
5.15068 7.93273 10.63170 -0.000394 -0.004090 0.007766
8.88307 9.80530 10.52335 0.005357 -0.003879 -0.007686
3.95554 11.55296 11.14573 -0.065029 0.011037 -0.018279
6.15766 10.95227 7.75534 0.007824 0.019320 0.029024
7.08469 13.22056 7.79507 0.002636 -0.010678 -0.000904
7.28213 13.13086 9.63829 -0.013622 -0.017043 -0.037729
5.95271 7.18823 10.75691 0.018441 -0.017031 0.008307
4.86796 8.31540 11.62668 -0.002463 0.001625 0.005184
4.27772 7.43841 10.18170 -0.010701 -0.017137 -0.008791
9.04889 8.72906 10.69579 -0.005735 0.004038 0.013011
8.92242 9.99615 9.43668 -0.008592 0.018601 0.016551
9.69616 10.37093 11.00398 -0.002829 -0.027297 -0.001066
3.25336 10.70639 11.24763 0.029868 0.023559 -0.006447
3.68538 12.32390 11.88251 0.006673 -0.016775 0.004020
3.84219 11.98337 10.13462 0.005569 -0.004616 0.023553
5.57555 8.97782 9.75592 0.010926 0.048262 -0.004185
7.64795 10.21738 11.10322 0.015132 -0.018704 0.004953
5.29568 11.14366 11.40501 0.030539 -0.012258 -0.006506
-----------------------------------------------------------------------------------
total drift: -0.006404 -0.006042 0.001613
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5325716121 eV
energy without entropy= -116.5443125607 energy(sigma->0) = -116.53648526
d Force = 0.4808066E-03[ 0.693E-04, 0.892E-03] d Energy = 0.4898388E-03-0.903E-05
d Force = 0.2277790E+01[ 0.229E+01, 0.227E+01] d Ewald = 0.2277797E+01-0.696E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 184( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1980248E-03 (-0.1769528E-02)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4824606 magnetization -0.0000000
free energy = -0.116532771257E+03 energy without entropy= -0.116544506458E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 184( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3082651E-04 (-0.4295440E-04)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4823162 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0293
1.0293
free energy = -0.116532802084E+03 energy without entropy= -0.116544537754E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 184( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2619816E-05 (-0.1022034E-05)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4823162 magnetization -0.0000000
free energy = -0.116532799464E+03 energy without entropy= -0.116544534439E+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 -93.7816 2 -58.4302 3 -58.8492 4 -59.5676 5 -59.5263
6 -59.5353 7 -41.9032 8 -42.0552 9 -42.0145 10 -41.8292
11 -41.8776 12 -41.8550 13 -41.7684 14 -41.8227 15 -41.7695
16 -41.7897 17 -41.7979 18 -41.8138 19 -80.3260 20 -80.2442
21 -80.2497
E-fermi : -6.0366 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 -25.4544 1.00000
2 -24.8018 1.00000
3 -24.7631 1.00000
4 -18.7822 1.00000
5 -17.1224 1.00000
6 -16.7055 1.00000
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8 -14.1609 1.00000
9 -12.9161 1.00000
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12 -11.3934 1.00000
13 -10.8718 1.00000
14 -10.8040 1.00000
15 -10.6724 1.00000
16 -10.4957 1.00000
17 -10.4235 1.00000
18 -10.2309 1.00000
19 -9.6602 1.00000
20 -8.2872 1.00000
21 -7.7372 1.00000
22 -7.5111 1.00000
23 -6.9172 1.00000
24 -6.8169 1.00000
25 -6.7182 1.00001
26 -6.6207 1.00014
27 -6.2048 0.99985
28 -1.6332 -0.00000
29 -0.5347 0.00000
30 -0.1851 0.00000
31 -0.1421 0.00000
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50 0.7101 0.00000
51 0.7342 0.00000
52 0.7918 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4544 1.00000
2 -24.8018 1.00000
3 -24.7631 1.00000
4 -18.7822 1.00000
5 -17.1224 1.00000
6 -16.7055 1.00000
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15 -10.6724 1.00000
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19 -9.6602 1.00000
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24 -6.8169 1.00000
25 -6.7182 1.00001
26 -6.6207 1.00014
27 -6.2048 0.99985
28 -1.6332 -0.00000
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50 0.7101 0.00000
51 0.7342 0.00000
52 0.7919 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.407 -0.005 0.008 -0.001 -0.009 0.015 -0.001
27.407 38.252 -0.006 0.011 -0.001 -0.012 0.021 -0.002
-0.005 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.001 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.009 -0.012 8.122 0.004 -0.000 15.162 0.007 -0.001
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.002 -0.000 0.002 8.124 -0.001 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.407 -0.005 0.008 -0.001 -0.009 0.015 -0.001
27.407 38.252 -0.006 0.011 -0.001 -0.012 0.021 -0.002
-0.005 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.001 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.009 -0.012 8.122 0.004 -0.000 15.162 0.007 -0.001
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.002 -0.000 0.002 8.124 -0.001 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.563 -5.961 -0.677 1.200 -0.117 0.290 -0.506 0.052
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-0.677 0.499 5.204 0.612 0.041 -1.629 -0.310 -0.014
1.200 -0.885 0.612 5.368 0.246 -0.309 -1.680 -0.121
-0.117 0.086 0.041 0.246 5.580 -0.014 -0.121 -1.798
0.290 -0.197 -1.629 -0.309 -0.014 0.534 0.135 0.004
-0.506 0.342 -0.310 -1.680 -0.121 0.135 0.547 0.051
0.052 -0.036 -0.014 -0.121 -1.798 0.004 0.051 0.606
total augmentation occupancy for first ion, spin component: 2
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0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
------------------------ 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 1180.56566 2151.83959 1295.08061 1.53834 -209.33368 -233.58391
Hartree 1747.79186 2750.32324 2047.19124 -17.31070 -184.28512 -194.45993
E(xc) -215.72331 -215.46284 -215.59001 0.24123 -0.02174 0.00091
Local -3486.39550 -5471.34767 -3915.51228 16.19913 395.62892 426.15543
n-local -87.92898 -93.81610 -95.54310 -1.88423 -1.59302 -1.87841
augment 13.58973 15.37952 15.66197 0.46208 0.24025 0.45168
Kinetic 844.11958 858.92145 864.59005 0.62256 -0.75044 3.33817
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0368149 -3.2186504 -3.1773622 -0.1315848 -0.1148224 0.0239380
in kB -0.4054597 -0.4297374 -0.4242248 -0.0175685 -0.0153305 0.0031961
external PRESSURE = -0.4198073 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
-----------------------------------------------------------------------------------------------
-.994E+01 -.288E+02 0.498E+02 0.100E+02 0.299E+02 -.520E+02 -.641E-01 -.110E+01 0.213E+01 -.422E-02 0.395E-03 0.808E-04
0.158E+02 -.535E+01 0.146E+03 -.165E+02 0.291E+01 -.144E+03 0.709E+00 0.246E+01 -.208E+01 0.124E-02 0.544E-02 0.545E-02
-.659E+02 -.187E+03 0.840E+02 0.661E+02 0.188E+03 -.842E+02 -.180E+00 -.431E+00 0.139E+00 -.321E-02 -.506E-02 0.508E-02
0.878E+02 0.212E+03 -.731E+02 -.898E+02 -.217E+03 0.769E+02 0.200E+01 0.498E+01 -.381E+01 -.658E-02 -.291E-02 0.259E-02
-.234E+03 0.614E+02 0.249E+02 0.240E+03 -.632E+02 -.273E+02 -.594E+01 0.186E+01 0.241E+01 0.127E-02 0.127E-02 -.390E-02
0.221E+03 -.985E+02 -.306E+02 -.227E+03 0.101E+03 0.297E+02 0.619E+01 -.204E+01 0.886E+00 0.591E-03 -.107E-02 -.341E-02
0.170E+02 0.168E+02 0.819E+02 -.185E+02 -.190E+02 -.868E+02 0.154E+01 0.227E+01 0.487E+01 -.646E-03 -.264E-03 -.822E-03
-.137E+02 -.518E+02 0.608E+02 0.143E+02 0.548E+02 -.655E+02 -.612E+00 -.301E+01 0.476E+01 -.171E-03 0.631E-03 0.703E-03
-.291E+02 -.613E+02 -.333E+02 0.308E+02 0.638E+02 0.381E+02 -.164E+01 -.257E+01 -.481E+01 -.397E-03 -.379E-03 0.174E-02
-.342E+02 0.764E+02 -.151E+02 0.383E+02 -.802E+02 0.157E+02 -.406E+01 0.379E+01 -.641E+00 -.252E-02 0.334E-04 0.398E-03
0.335E+02 0.188E+02 -.715E+02 -.349E+02 -.169E+02 0.766E+02 0.145E+01 -.189E+01 -.507E+01 -.104E-02 -.102E-02 -.719E-03
0.641E+02 0.572E+02 0.204E+02 -.686E+02 -.597E+02 -.227E+02 0.448E+01 0.255E+01 0.231E+01 -.215E-03 0.689E-03 0.156E-02
-.451E+02 0.721E+02 -.963E+01 0.459E+02 -.775E+02 0.105E+02 -.858E+00 0.544E+01 -.873E+00 0.659E-03 -.454E-03 -.260E-03
-.458E+02 0.555E+00 0.667E+02 0.461E+02 0.426E+00 -.721E+02 -.274E+00 -.964E+00 0.548E+01 -.361E-04 0.432E-04 -.655E-03
-.795E+02 -.262E+02 -.284E+02 0.837E+02 0.290E+02 0.309E+02 -.416E+01 -.289E+01 -.246E+01 0.538E-03 0.123E-02 -.739E-03
0.769E+02 0.327E+02 -.146E+02 -.804E+02 -.370E+02 0.151E+02 0.355E+01 0.424E+01 -.517E+00 -.940E-03 -.977E-03 -.608E-03
0.434E+02 -.585E+02 -.502E+02 -.448E+02 0.624E+02 0.540E+02 0.139E+01 -.396E+01 -.379E+01 -.363E-03 0.387E-03 -.109E-02
0.457E+02 -.437E+02 0.523E+02 -.463E+02 0.459E+02 -.573E+02 0.612E+00 -.220E+01 0.507E+01 -.522E-03 -.800E-03 -.827E-03
0.707E+02 0.148E+03 0.210E+03 -.724E+02 -.148E+03 -.245E+03 0.172E+01 -.368E+00 0.344E+02 -.187E-01 -.242E-01 0.134E-01
-.140E+03 -.165E+02 -.212E+03 0.135E+03 0.247E+02 0.245E+03 0.512E+01 -.829E+01 -.334E+02 -.999E-02 -.358E-02 -.687E-02
0.291E+02 -.112E+03 -.233E+03 -.110E+02 0.116E+03 0.264E+03 -.181E+02 -.447E+01 -.304E+02 -.308E-01 0.298E-02 -.262E-02
-----------------------------------------------------------------------------------------------
0.716E+01 0.661E+01 0.255E+02 0.355E-13 0.711E-13 0.000E+00 -.709E+01 -.659E+01 -.255E+02 -.761E-01 -.277E-01 0.848E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23896 10.40088 10.27349 0.027305 0.029423 -0.017094
6.45813 11.39320 8.71361 -0.016807 0.023446 -0.000871
6.96467 12.63667 8.71254 -0.021575 -0.033024 -0.002743
5.15095 7.93277 10.63161 0.009249 -0.002929 -0.007150
8.88297 9.80503 10.52368 0.002296 -0.012581 -0.006532
3.95467 11.55316 11.14618 -0.013670 0.012876 -0.002247
6.15742 10.95199 7.75585 0.001450 0.010608 0.003983
7.08442 13.22009 7.79384 0.003592 -0.009656 0.003133
7.28193 13.13142 9.63689 -0.006029 -0.006508 -0.016668
5.95347 7.18825 10.75678 0.011265 -0.007726 0.007501
4.86777 8.31540 11.62649 -0.001468 0.002378 0.004349
4.27830 7.43793 10.18104 -0.005865 -0.012288 -0.006649
9.04798 8.72848 10.69581 -0.005264 0.006986 0.011267
8.92261 9.99641 9.43717 -0.007713 0.018045 0.013888
9.69617 10.36976 11.00476 0.002296 -0.024017 0.001653
3.25380 10.70657 11.24765 0.014538 0.006358 -0.004106
3.68514 12.32346 11.88372 0.005681 -0.015603 0.005437
3.84215 11.98406 10.13576 0.001251 0.001468 0.010656
5.57593 8.97849 9.75551 0.001314 0.025980 0.007377
7.64813 10.21758 11.10346 0.003024 -0.014379 -0.000161
5.29625 11.14371 11.40513 -0.004870 0.001143 -0.005022
-----------------------------------------------------------------------------------
total drift: -0.006506 -0.006643 0.001266
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5327994642 eV
energy without entropy= -116.5445344387 energy(sigma->0) = -116.53671112
d Force = 0.2300051E-03[ 0.137E-03, 0.323E-03] d Energy = 0.2278520E-03 0.215E-05
d Force = 0.4688529E+00[ 0.469E+00, 0.469E+00] d Ewald = 0.4688529E+00 0.809E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000228 1 .order -0.000230 -0.000323 -0.000137
(g-gl).g = 0.684E-03 g.g = 0.113E-02 gl.gl = 0.219E-02
g(Force) = 0.113E-02 g(Stress)= 0.000E+00 ortho = 0.134E-03
gamma = 0.31219
trial = 0.27551
opt step = 0.47721 (harmonic = 0.47721) maximal distance =0.00210235
next E = -116.532852 (d E = -0.00028)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 185( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2717362E-04 (-0.9062959E-03)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4821063 magnetization -0.0000000
free energy = -0.116532829258E+03 energy without entropy= -0.116544559114E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 185( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1331893E-04 (-0.1974298E-04)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4819933 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1316
1.1316
free energy = -0.116532842577E+03 energy without entropy= -0.116544573007E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 185( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.9339124E-06 (-0.4869393E-06)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4819933 magnetization -0.0000000
free energy = -0.116532841643E+03 energy without entropy= -0.116544571881E+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 -93.7790 2 -58.4296 3 -58.8492 4 -59.5696 5 -59.5238
6 -59.5363 7 -41.9080 8 -42.0534 9 -42.0204 10 -41.8286
11 -41.8797 12 -41.8557 13 -41.7650 14 -41.8212 15 -41.7686
16 -41.7984 17 -41.8012 18 -41.8204 19 -80.3253 20 -80.2413
21 -80.2477
E-fermi : -6.0356 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 -25.4505 1.00000
2 -24.7985 1.00000
3 -24.7575 1.00000
4 -18.7797 1.00000
5 -17.1222 1.00000
6 -16.7061 1.00000
7 -16.4207 1.00000
8 -14.1629 1.00000
9 -12.9146 1.00000
10 -11.8350 1.00000
11 -11.5722 1.00000
12 -11.3927 1.00000
13 -10.8714 1.00000
14 -10.8022 1.00000
15 -10.6713 1.00000
16 -10.4939 1.00000
17 -10.4246 1.00000
18 -10.2287 1.00000
19 -9.6608 1.00000
20 -8.2884 1.00000
21 -7.7386 1.00000
22 -7.5113 1.00000
23 -6.9153 1.00000
24 -6.8170 1.00000
25 -6.7174 1.00001
26 -6.6212 1.00014
27 -6.2039 0.99985
28 -1.6353 -0.00000
29 -0.5370 0.00000
30 -0.1881 0.00000
31 -0.1444 0.00000
32 0.0450 0.00000
33 0.1004 0.00000
34 0.1028 0.00000
35 0.2428 0.00000
36 0.2863 0.00000
37 0.2973 0.00000
38 0.3537 0.00000
39 0.4505 0.00000
40 0.4608 0.00000
41 0.4620 0.00000
42 0.4772 0.00000
43 0.4977 0.00000
44 0.5161 0.00000
45 0.5493 0.00000
46 0.5866 0.00000
47 0.6441 0.00000
48 0.6634 0.00000
49 0.6947 0.00000
50 0.7116 0.00000
51 0.7368 0.00000
52 0.7911 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4505 1.00000
2 -24.7985 1.00000
3 -24.7575 1.00000
4 -18.7797 1.00000
5 -17.1222 1.00000
6 -16.7061 1.00000
7 -16.4207 1.00000
8 -14.1629 1.00000
9 -12.9146 1.00000
10 -11.8350 1.00000
11 -11.5722 1.00000
12 -11.3927 1.00000
13 -10.8714 1.00000
14 -10.8022 1.00000
15 -10.6713 1.00000
16 -10.4939 1.00000
17 -10.4246 1.00000
18 -10.2287 1.00000
19 -9.6608 1.00000
20 -8.2884 1.00000
21 -7.7386 1.00000
22 -7.5113 1.00000
23 -6.9153 1.00000
24 -6.8170 1.00000
25 -6.7174 1.00001
26 -6.6212 1.00014
27 -6.2039 0.99985
28 -1.6353 -0.00000
29 -0.5370 0.00000
30 -0.1881 0.00000
31 -0.1444 0.00000
32 0.0450 0.00000
33 0.1004 0.00000
34 0.1028 0.00000
35 0.2428 0.00000
36 0.2863 0.00000
37 0.2973 0.00000
38 0.3537 0.00000
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40 0.4608 0.00000
41 0.4620 0.00000
42 0.4772 0.00000
43 0.4977 0.00000
44 0.5161 0.00000
45 0.5493 0.00000
46 0.5866 0.00000
47 0.6441 0.00000
48 0.6634 0.00000
49 0.6947 0.00000
50 0.7116 0.00000
51 0.7368 0.00000
52 0.7911 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.005 0.008 -0.001 -0.009 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.012 0.021 -0.002
-0.005 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.001 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.009 -0.012 8.122 0.004 -0.000 15.162 0.007 -0.001
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.002 -0.000 0.002 8.124 -0.001 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.005 0.008 -0.001 -0.009 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.012 0.021 -0.002
-0.005 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.001 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.009 -0.012 8.122 0.004 -0.000 15.162 0.007 -0.001
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.002 -0.000 0.002 8.124 -0.001 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.565 -5.962 -0.678 1.199 -0.122 0.290 -0.506 0.054
-5.962 3.263 0.499 -0.884 0.089 -0.197 0.342 -0.037
-0.678 0.499 5.206 0.614 0.041 -1.629 -0.310 -0.014
1.199 -0.884 0.614 5.372 0.244 -0.310 -1.681 -0.120
-0.122 0.089 0.041 0.244 5.578 -0.014 -0.121 -1.797
0.290 -0.197 -1.629 -0.310 -0.014 0.534 0.135 0.004
-0.506 0.342 -0.310 -1.681 -0.121 0.135 0.548 0.051
0.054 -0.037 -0.014 -0.120 -1.797 0.004 0.051 0.606
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
------------------------ 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 1180.10011 2151.57278 1295.46990 1.45399 -209.09119 -233.57169
Hartree 1747.56611 2750.10924 2047.34408 -17.41635 -184.21020 -194.39454
E(xc) -215.72150 -215.46069 -215.58777 0.24130 -0.02145 0.00090
Local -3485.74319 -5470.88347 -3916.00876 16.39929 395.34831 426.07278
n-local -87.92716 -93.81201 -95.53463 -1.88857 -1.59107 -1.88272
augment 13.58933 15.37869 15.65958 0.46234 0.23989 0.45195
Kinetic 844.11901 858.90437 864.56955 0.62476 -0.76047 3.34271
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0731406 -3.2469277 -3.1439019 -0.1232450 -0.0861867 0.0194007
in kB -0.4103097 -0.4335128 -0.4197574 -0.0164550 -0.0115072 0.0025903
external PRESSURE = -0.4211933 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
-----------------------------------------------------------------------------------------------
-.999E+01 -.288E+02 0.499E+02 0.101E+02 0.299E+02 -.520E+02 -.414E-01 -.110E+01 0.213E+01 -.358E-02 0.753E-03 -.130E-03
0.158E+02 -.545E+01 0.146E+03 -.165E+02 0.303E+01 -.144E+03 0.717E+00 0.247E+01 -.206E+01 -.322E-03 0.322E-02 0.280E-02
-.659E+02 -.187E+03 0.840E+02 0.661E+02 0.187E+03 -.842E+02 -.187E+00 -.443E+00 0.125E+00 -.234E-02 -.229E-02 0.315E-02
0.877E+02 0.212E+03 -.731E+02 -.897E+02 -.217E+03 0.769E+02 0.200E+01 0.497E+01 -.381E+01 -.517E-02 -.233E-02 0.209E-02
-.234E+03 0.614E+02 0.249E+02 0.240E+03 -.633E+02 -.273E+02 -.594E+01 0.186E+01 0.241E+01 0.645E-03 0.949E-03 -.252E-02
0.221E+03 -.984E+02 -.307E+02 -.227E+03 0.100E+03 0.298E+02 0.620E+01 -.203E+01 0.887E+00 -.121E-02 -.256E-03 -.229E-02
0.170E+02 0.168E+02 0.819E+02 -.185E+02 -.191E+02 -.868E+02 0.154E+01 0.228E+01 0.488E+01 -.581E-03 -.128E-03 -.605E-03
-.136E+02 -.518E+02 0.608E+02 0.143E+02 0.548E+02 -.656E+02 -.610E+00 -.300E+01 0.476E+01 -.176E-03 0.550E-03 0.422E-03
-.291E+02 -.613E+02 -.333E+02 0.308E+02 0.639E+02 0.381E+02 -.165E+01 -.257E+01 -.481E+01 -.327E-03 -.476E-04 0.115E-02
-.342E+02 0.764E+02 -.151E+02 0.383E+02 -.802E+02 0.157E+02 -.406E+01 0.379E+01 -.640E+00 -.165E-02 -.273E-03 0.335E-03
0.335E+02 0.188E+02 -.715E+02 -.349E+02 -.169E+02 0.766E+02 0.145E+01 -.189E+01 -.507E+01 -.974E-03 -.641E-03 -.206E-03
0.640E+02 0.572E+02 0.204E+02 -.685E+02 -.597E+02 -.227E+02 0.448E+01 0.255E+01 0.231E+01 -.549E-03 0.279E-03 0.984E-03
-.450E+02 0.721E+02 -.961E+01 0.459E+02 -.775E+02 0.105E+02 -.854E+00 0.544E+01 -.872E+00 0.461E-03 -.379E-03 -.157E-03
-.458E+02 0.533E+00 0.666E+02 0.461E+02 0.450E+00 -.721E+02 -.274E+00 -.966E+00 0.548E+01 -.510E-04 0.861E-04 -.579E-03
-.795E+02 -.261E+02 -.284E+02 0.837E+02 0.290E+02 0.309E+02 -.416E+01 -.289E+01 -.247E+01 0.396E-03 0.901E-03 -.461E-03
0.769E+02 0.328E+02 -.146E+02 -.804E+02 -.370E+02 0.151E+02 0.356E+01 0.425E+01 -.516E+00 -.926E-03 -.535E-03 -.385E-03
0.434E+02 -.585E+02 -.502E+02 -.447E+02 0.624E+02 0.540E+02 0.138E+01 -.396E+01 -.379E+01 -.530E-03 0.355E-03 -.729E-03
0.457E+02 -.438E+02 0.523E+02 -.463E+02 0.460E+02 -.574E+02 0.608E+00 -.221E+01 0.507E+01 -.606E-03 -.433E-03 -.598E-03
0.708E+02 0.148E+03 0.210E+03 -.725E+02 -.148E+03 -.245E+03 0.172E+01 -.359E+00 0.344E+02 -.120E-01 -.125E-01 0.717E-02
-.140E+03 -.165E+02 -.212E+03 0.135E+03 0.248E+02 0.245E+03 0.513E+01 -.830E+01 -.334E+02 -.696E-02 -.201E-02 -.411E-02
0.292E+02 -.112E+03 -.233E+03 -.112E+02 0.116E+03 0.264E+03 -.180E+02 -.449E+01 -.304E+02 -.193E-01 0.169E-02 -.200E-02
-----------------------------------------------------------------------------------------------
0.707E+01 0.660E+01 0.255E+02 0.355E-13 0.284E-13 0.568E-13 -.702E+01 -.659E+01 -.255E+02 -.558E-01 -.130E-01 0.334E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23893 10.40127 10.27336 0.038852 0.026865 -0.013001
6.45788 11.39306 8.71322 0.001771 0.060418 0.021579
6.96474 12.63700 8.71218 -0.039503 -0.067879 -0.026756
5.15114 7.93280 10.63154 0.015357 -0.001666 -0.017338
8.88289 9.80484 10.52393 0.002063 -0.019416 -0.006178
3.95402 11.55331 11.14651 0.025720 0.014233 0.007273
6.15725 10.95179 7.75622 -0.003467 0.004000 -0.014783
7.08421 13.21974 7.79293 0.004284 -0.008805 0.005999
7.28178 13.13184 9.63586 -0.000785 0.000655 -0.001186
5.95403 7.18826 10.75669 0.004865 -0.000196 0.007055
4.86764 8.31539 11.62634 -0.000634 0.002262 0.002670
4.27872 7.43758 10.18056 -0.001484 -0.008199 -0.004373
9.04731 8.72806 10.69583 -0.004946 0.009426 0.009836
8.92275 9.99661 9.43753 -0.007064 0.017637 0.012713
9.69617 10.36891 11.00533 0.005940 -0.021716 0.003274
3.25412 10.70670 11.24766 0.003319 -0.006227 -0.002765
3.68496 12.32314 11.88461 0.005000 -0.015190 0.005787
3.84213 11.98455 10.13658 -0.001855 0.005472 0.002000
5.57621 8.97899 9.75521 -0.007323 0.007714 0.015480
7.64825 10.21773 11.10364 -0.006505 -0.011246 -0.003770
5.29666 11.14375 11.40523 -0.033605 0.011860 -0.003515
-----------------------------------------------------------------------------------
total drift: -0.004057 -0.007345 0.000133
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5328416426 eV
energy without entropy= -116.5445718806 energy(sigma->0) = -116.53675172
d Force = 0.4588093E-04[-0.828E-05, 0.100E-03] d Energy = 0.4217845E-04 0.370E-05
d Force = 0.3430665E+00[ 0.343E+00, 0.343E+00] d Ewald = 0.3430665E+00 0.436E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 186( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1736119E-03 (-0.1838078E-02)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4821381 magnetization 0.0000000
free energy = -0.116533016188E+03 energy without entropy= -0.116544746777E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 186( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2024438E-04 (-0.3147561E-04)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4819741 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2575
1.2575
free energy = -0.116533036433E+03 energy without entropy= -0.116544767893E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 186( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2299832E-05 (-0.1960155E-05)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4819741 magnetization -0.0000000
free energy = -0.116533034133E+03 energy without entropy= -0.116544765686E+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 -93.7778 2 -58.4285 3 -58.8485 4 -59.5708 5 -59.5223
6 -59.5352 7 -41.9087 8 -42.0506 9 -42.0184 10 -41.8270
11 -41.8763 12 -41.8530 13 -41.7665 14 -41.8225 15 -41.7680
16 -41.8034 17 -41.8062 18 -41.8258 19 -80.3228 20 -80.2404
21 -80.2436
E-fermi : -6.0344 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 -25.4461 1.00000
2 -24.7947 1.00000
3 -24.7522 1.00000
4 -18.7867 1.00000
5 -17.1221 1.00000
6 -16.7046 1.00000
7 -16.4221 1.00000
8 -14.1616 1.00000
9 -12.9127 1.00000
10 -11.8321 1.00000
11 -11.5700 1.00000
12 -11.3930 1.00000
13 -10.8710 1.00000
14 -10.8015 1.00000
15 -10.6707 1.00000
16 -10.4932 1.00000
17 -10.4239 1.00000
18 -10.2276 1.00000
19 -9.6644 1.00000
20 -8.2866 1.00000
21 -7.7371 1.00000
22 -7.5117 1.00000
23 -6.9191 1.00000
24 -6.8154 1.00000
25 -6.7170 1.00001
26 -6.6195 1.00014
27 -6.2027 0.99985
28 -1.6312 -0.00000
29 -0.5382 0.00000
30 -0.1899 0.00000
31 -0.1464 0.00000
32 0.0448 0.00000
33 0.0983 0.00000
34 0.1033 0.00000
35 0.2427 0.00000
36 0.2890 0.00000
37 0.2976 0.00000
38 0.3519 0.00000
39 0.4511 0.00000
40 0.4604 0.00000
41 0.4626 0.00000
42 0.4776 0.00000
43 0.4975 0.00000
44 0.5174 0.00000
45 0.5518 0.00000
46 0.5885 0.00000
47 0.6488 0.00000
48 0.6640 0.00000
49 0.6951 0.00000
50 0.7131 0.00000
51 0.7402 0.00000
52 0.7911 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 -24.7947 1.00000
3 -24.7522 1.00000
4 -18.7867 1.00000
5 -17.1221 1.00000
6 -16.7046 1.00000
7 -16.4221 1.00000
8 -14.1616 1.00000
9 -12.9127 1.00000
10 -11.8321 1.00000
11 -11.5700 1.00000
12 -11.3930 1.00000
13 -10.8710 1.00000
14 -10.8015 1.00000
15 -10.6707 1.00000
16 -10.4932 1.00000
17 -10.4239 1.00000
18 -10.2276 1.00000
19 -9.6644 1.00000
20 -8.2866 1.00000
21 -7.7371 1.00000
22 -7.5117 1.00000
23 -6.9191 1.00000
24 -6.8154 1.00000
25 -6.7170 1.00001
26 -6.6195 1.00014
27 -6.2027 0.99985
28 -1.6312 -0.00000
29 -0.5382 0.00000
30 -0.1899 0.00000
31 -0.1464 0.00000
32 0.0448 0.00000
33 0.0983 0.00000
34 0.1033 0.00000
35 0.2427 0.00000
36 0.2890 0.00000
37 0.2976 0.00000
38 0.3519 0.00000
39 0.4511 0.00000
40 0.4604 0.00000
41 0.4626 0.00000
42 0.4776 0.00000
43 0.4975 0.00000
44 0.5174 0.00000
45 0.5518 0.00000
46 0.5885 0.00000
47 0.6488 0.00000
48 0.6640 0.00000
49 0.6951 0.00000
50 0.7131 0.00000
51 0.7402 0.00000
52 0.7911 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.005 0.008 -0.001 -0.009 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.012 0.021 -0.002
-0.005 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.001 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.009 -0.012 8.122 0.004 -0.000 15.162 0.007 -0.001
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.002 -0.000 0.002 8.124 -0.001 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.005 0.008 -0.001 -0.009 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.012 0.021 -0.002
-0.005 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.001 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.009 -0.012 8.122 0.004 -0.000 15.162 0.007 -0.001
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.002 -0.000 0.002 8.124 -0.001 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.563 -5.961 -0.679 1.197 -0.122 0.291 -0.505 0.054
-5.961 3.262 0.500 -0.884 0.089 -0.198 0.342 -0.037
-0.679 0.500 5.204 0.610 0.041 -1.628 -0.309 -0.014
1.197 -0.884 0.610 5.373 0.244 -0.308 -1.681 -0.120
-0.122 0.089 0.041 0.244 5.576 -0.014 -0.121 -1.796
0.291 -0.198 -1.628 -0.308 -0.014 0.534 0.134 0.004
-0.505 0.342 -0.309 -1.681 -0.121 0.134 0.548 0.051
0.054 -0.037 -0.014 -0.120 -1.796 0.004 0.051 0.605
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
------------------------ 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 1179.68125 2151.59114 1295.76385 1.19858 -209.24401 -233.53749
Hartree 1747.35892 2749.98414 2047.61703 -17.70964 -184.23387 -194.34864
E(xc) -215.72533 -215.46324 -215.59149 0.24154 -0.02110 0.00059
Local -3485.15797 -5470.71037 -3916.58354 16.97962 395.51369 425.98724
n-local -87.93286 -93.82086 -95.53272 -1.89304 -1.60355 -1.88015
augment 13.58861 15.37650 15.65773 0.46303 0.24158 0.45178
Kinetic 844.16225 858.91094 864.59604 0.63196 -0.73349 3.34501
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0809966 -3.1876041 -3.1289563 -0.0879461 -0.0807466 0.0183502
in kB -0.4113586 -0.4255923 -0.4177619 -0.0117421 -0.0107809 0.0024500
external PRESSURE = -0.4182376 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
-----------------------------------------------------------------------------------------------
-.100E+02 -.290E+02 0.499E+02 0.101E+02 0.301E+02 -.520E+02 -.464E-01 -.110E+01 0.214E+01 -.142E-03 0.229E-02 -.239E-02
0.159E+02 -.534E+01 0.146E+03 -.166E+02 0.290E+01 -.143E+03 0.716E+00 0.245E+01 -.206E+01 0.243E-03 -.471E-02 0.118E-02
-.660E+02 -.187E+03 0.841E+02 0.662E+02 0.188E+03 -.843E+02 -.180E+00 -.418E+00 0.124E+00 0.237E-02 0.224E-02 0.481E-02
0.877E+02 0.212E+03 -.730E+02 -.897E+02 -.217E+03 0.768E+02 0.200E+01 0.497E+01 -.381E+01 -.484E-02 -.290E-02 0.253E-02
-.234E+03 0.615E+02 0.249E+02 0.240E+03 -.634E+02 -.273E+02 -.594E+01 0.187E+01 0.241E+01 0.165E-02 0.352E-02 -.378E-02
0.221E+03 -.984E+02 -.307E+02 -.227E+03 0.100E+03 0.299E+02 0.621E+01 -.204E+01 0.886E+00 -.944E-03 -.149E-04 -.434E-02
0.170E+02 0.168E+02 0.819E+02 -.185E+02 -.191E+02 -.868E+02 0.154E+01 0.228E+01 0.488E+01 0.212E-03 -.851E-04 0.161E-03
-.137E+02 -.518E+02 0.608E+02 0.143E+02 0.548E+02 -.656E+02 -.611E+00 -.300E+01 0.476E+01 0.217E-03 0.676E-03 0.879E-03
-.291E+02 -.613E+02 -.332E+02 0.308E+02 0.639E+02 0.380E+02 -.165E+01 -.258E+01 -.481E+01 -.743E-05 -.490E-03 0.729E-03
-.342E+02 0.764E+02 -.151E+02 0.383E+02 -.802E+02 0.157E+02 -.406E+01 0.379E+01 -.641E+00 -.134E-02 -.403E-03 0.372E-03
0.335E+02 0.188E+02 -.715E+02 -.349E+02 -.170E+02 0.765E+02 0.145E+01 -.188E+01 -.506E+01 -.700E-03 -.940E-03 -.223E-03
0.640E+02 0.572E+02 0.204E+02 -.684E+02 -.597E+02 -.227E+02 0.447E+01 0.255E+01 0.231E+01 -.533E-03 0.258E-03 0.112E-02
-.450E+02 0.721E+02 -.961E+01 0.459E+02 -.776E+02 0.105E+02 -.850E+00 0.545E+01 -.873E+00 0.860E-03 -.107E-03 -.375E-03
-.459E+02 0.474E+00 0.666E+02 0.461E+02 0.513E+00 -.721E+02 -.275E+00 -.973E+00 0.548E+01 -.270E-04 0.406E-03 -.770E-03
-.796E+02 -.261E+02 -.285E+02 0.837E+02 0.289E+02 0.309E+02 -.417E+01 -.289E+01 -.247E+01 0.122E-03 0.127E-02 -.936E-03
0.769E+02 0.328E+02 -.145E+02 -.804E+02 -.371E+02 0.151E+02 0.356E+01 0.426E+01 -.514E+00 -.102E-02 -.442E-03 -.534E-03
0.433E+02 -.584E+02 -.503E+02 -.447E+02 0.624E+02 0.541E+02 0.138E+01 -.396E+01 -.380E+01 -.503E-03 0.966E-03 -.687E-03
0.457E+02 -.438E+02 0.523E+02 -.463E+02 0.460E+02 -.574E+02 0.606E+00 -.221E+01 0.508E+01 -.200E-03 -.376E-03 -.135E-02
0.708E+02 0.148E+03 0.210E+03 -.726E+02 -.148E+03 -.245E+03 0.173E+01 -.373E+00 0.343E+02 -.525E-02 -.118E-01 0.313E-02
-.140E+03 -.166E+02 -.212E+03 0.135E+03 0.249E+02 0.245E+03 0.513E+01 -.828E+01 -.334E+02 0.752E-03 0.128E-02 -.461E-02
0.293E+02 -.112E+03 -.233E+03 -.113E+02 0.116E+03 0.264E+03 -.180E+02 -.446E+01 -.304E+02 -.457E-02 -.339E-03 -.436E-02
-----------------------------------------------------------------------------------------------
0.699E+01 0.656E+01 0.255E+02 0.853E-13 0.568E-13 -.568E-13 -.698E+01 -.656E+01 -.255E+02 -.136E-01 -.971E-02 -.945E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23944 10.40220 10.27298 0.026571 0.019555 0.001261
6.45756 11.39373 8.71300 -0.014095 0.009543 0.022370
6.96428 12.63649 8.71130 -0.015693 -0.005561 -0.031602
5.15163 7.93282 10.63120 0.012167 0.002227 -0.016980
8.88282 9.80430 10.52418 -0.001215 -0.012860 0.000045
3.95350 11.55373 11.14707 0.055350 0.003928 0.012301
6.15695 10.95157 7.75653 -0.005160 0.002528 -0.018982
7.08400 13.21913 7.79177 0.002792 -0.012697 0.009871
7.28157 13.13242 9.63441 -0.001378 -0.002228 -0.000955
5.95488 7.18828 10.75667 -0.000586 0.007990 0.005170
4.86745 8.31542 11.62618 0.002605 -0.001931 -0.006792
4.27928 7.43698 10.17983 0.008067 -0.001316 -0.000949
9.04631 8.72761 10.69600 -0.003665 0.002205 0.007134
8.92284 9.99713 9.43821 -0.004825 0.015127 0.006088
9.69627 10.36741 11.00617 0.008910 -0.019189 0.004591
3.25460 10.70679 11.24764 -0.006726 -0.014596 -0.002270
3.68479 12.32248 11.88593 0.002138 -0.008272 0.010441
3.84207 11.98532 10.13776 -0.006084 0.012054 -0.008875
5.57649 8.97978 9.75501 -0.010891 -0.005712 0.020901
7.64833 10.21777 11.10384 -0.008943 -0.007133 -0.005515
5.29675 11.14398 11.40531 -0.039339 0.016338 -0.007252
-----------------------------------------------------------------------------------
total drift: -0.004082 -0.006795 -0.000116
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5330341330 eV
energy without entropy= -116.5447656860 energy(sigma->0) = -116.53694465
d Force = 0.1921492E-03[ 0.119E-03, 0.265E-03] d Energy = 0.1924903E-03-0.341E-06
d Force = 0.1065230E+00[ 0.107E+00, 0.106E+00] d Ewald = 0.1065230E+00 0.131E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000192 1 .order -0.000192 -0.000265 -0.000119
(g-gl).g = 0.106E-02 g.g = 0.930E-03 gl.gl = 0.113E-02
g(Force) = 0.930E-03 g(Stress)= 0.000E+00 ortho =-0.411E-04
gamma = 0.93824
trial = 0.29729
opt step = 0.53986 (harmonic = 0.53986) maximal distance =0.00238223
next E = -116.533082 (d E = -0.00024)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 187( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3426348E-04 (-0.1213681E-02)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4820964 magnetization -0.0000000
free energy = -0.116533070696E+03 energy without entropy= -0.116544802418E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 187( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1328498E-04 (-0.2030420E-04)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4819549 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2934
1.2934
free energy = -0.116533083981E+03 energy without entropy= -0.116544816425E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 187( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.6450005E-06 (-0.1125189E-05)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4819549 magnetization -0.0000000
free energy = -0.116533083336E+03 energy without entropy= -0.116544815888E+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 -93.7767 2 -58.4280 3 -58.8482 4 -59.5715 5 -59.5215
6 -59.5338 7 -41.9101 8 -42.0484 9 -42.0180 10 -41.8251
11 -41.8736 12 -41.8505 13 -41.7678 14 -41.8245 15 -41.7681
16 -41.8067 17 -41.8090 18 -41.8298 19 -80.3201 20 -80.2397
21 -80.2400
E-fermi : -6.0333 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 -25.4423 1.00000
2 -24.7915 1.00000
3 -24.7474 1.00000
4 -18.7926 1.00000
5 -17.1219 1.00000
6 -16.7031 1.00000
7 -16.4231 1.00000
8 -14.1613 1.00000
9 -12.9112 1.00000
10 -11.8294 1.00000
11 -11.5682 1.00000
12 -11.3935 1.00000
13 -10.8704 1.00000
14 -10.8009 1.00000
15 -10.6702 1.00000
16 -10.4927 1.00000
17 -10.4227 1.00000
18 -10.2266 1.00000
19 -9.6677 1.00000
20 -8.2853 1.00000
21 -7.7356 1.00000
22 -7.5120 1.00000
23 -6.9226 1.00000
24 -6.8140 1.00000
25 -6.7165 1.00001
26 -6.6180 1.00014
27 -6.2015 0.99985
28 -1.6283 -0.00000
29 -0.5384 0.00000
30 -0.1907 0.00000
31 -0.1473 0.00000
32 0.0452 0.00000
33 0.0976 0.00000
34 0.1044 0.00000
35 0.2431 0.00000
36 0.2914 0.00000
37 0.2987 0.00000
38 0.3511 0.00000
39 0.4529 0.00000
40 0.4605 0.00000
41 0.4636 0.00000
42 0.4785 0.00000
43 0.4980 0.00000
44 0.5191 0.00000
45 0.5550 0.00000
46 0.5908 0.00000
47 0.6540 0.00000
48 0.6649 0.00000
49 0.6948 0.00000
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spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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4 -18.7926 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
19.638 27.406 -0.005 0.008 -0.001 -0.009 0.015 -0.001
27.406 38.251 -0.006 0.011 -0.001 -0.012 0.021 -0.001
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pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.005 0.008 -0.001 -0.009 0.015 -0.001
27.406 38.251 -0.006 0.011 -0.001 -0.012 0.021 -0.001
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total augmentation occupancy for first ion, spin component: 1
11.560 -5.959 -0.680 1.196 -0.121 0.291 -0.505 0.054
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1.196 -0.883 0.606 5.374 0.245 -0.307 -1.681 -0.121
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total augmentation occupancy for first ion, spin component: 2
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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 1179.33893 2151.60631 1296.00364 0.99032 -209.36929 -233.50961
Hartree 1747.18687 2749.87657 2047.83990 -17.94740 -184.25419 -194.31103
E(xc) -215.72851 -215.46526 -215.59454 0.24181 -0.02083 0.00035
Local -3484.67895 -5470.56233 -3917.05683 17.45296 395.64903 425.91768
n-local -87.93664 -93.82772 -95.52847 -1.89863 -1.61303 -1.87631
augment 13.58791 15.37461 15.65601 0.46364 0.24286 0.45170
Kinetic 844.19533 858.91594 864.61095 0.63828 -0.71129 3.34701
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0909125 -3.1377448 -3.1251810 -0.0590138 -0.0767540 0.0197848
in kB -0.4126825 -0.4189353 -0.4172578 -0.0078792 -0.0102478 0.0026416
external PRESSURE = -0.4162919 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 -.291E+02 0.499E+02 0.101E+02 0.302E+02 -.520E+02 -.511E-01 -.110E+01 0.215E+01 0.614E-03 0.208E-02 -.244E-02
0.160E+02 -.526E+01 0.146E+03 -.168E+02 0.279E+01 -.143E+03 0.715E+00 0.243E+01 -.206E+01 0.705E-03 -.325E-02 0.619E-03
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0.876E+02 0.212E+03 -.729E+02 -.896E+02 -.217E+03 0.767E+02 0.199E+01 0.497E+01 -.381E+01 -.337E-02 -.225E-02 0.163E-02
-.234E+03 0.615E+02 0.249E+02 0.240E+03 -.634E+02 -.274E+02 -.594E+01 0.188E+01 0.241E+01 0.185E-02 0.280E-02 -.337E-02
0.221E+03 -.983E+02 -.308E+02 -.227E+03 0.100E+03 0.299E+02 0.621E+01 -.204E+01 0.884E+00 -.467E-03 0.335E-03 -.370E-02
0.170E+02 0.169E+02 0.819E+02 -.186E+02 -.192E+02 -.868E+02 0.154E+01 0.229E+01 0.487E+01 0.293E-03 0.293E-04 0.829E-04
-.137E+02 -.518E+02 0.608E+02 0.143E+02 0.547E+02 -.656E+02 -.612E+00 -.300E+01 0.476E+01 0.223E-03 0.509E-03 0.697E-03
-.291E+02 -.614E+02 -.332E+02 0.308E+02 0.639E+02 0.380E+02 -.165E+01 -.258E+01 -.480E+01 0.783E-04 -.417E-03 0.563E-03
-.342E+02 0.764E+02 -.151E+02 0.382E+02 -.801E+02 0.157E+02 -.405E+01 0.378E+01 -.642E+00 -.932E-03 -.371E-03 0.258E-03
0.335E+02 0.188E+02 -.715E+02 -.350E+02 -.170E+02 0.765E+02 0.145E+01 -.188E+01 -.506E+01 -.491E-03 -.764E-03 -.152E-03
0.639E+02 0.572E+02 0.204E+02 -.684E+02 -.597E+02 -.227E+02 0.446E+01 0.255E+01 0.231E+01 -.438E-03 0.153E-03 0.825E-03
-.450E+02 0.722E+02 -.961E+01 0.458E+02 -.776E+02 0.105E+02 -.847E+00 0.545E+01 -.874E+00 0.803E-03 0.172E-04 -.352E-03
-.459E+02 0.427E+00 0.666E+02 0.461E+02 0.564E+00 -.721E+02 -.276E+00 -.978E+00 0.548E+01 0.391E-04 0.365E-03 -.654E-03
-.796E+02 -.260E+02 -.285E+02 0.838E+02 0.289E+02 0.310E+02 -.417E+01 -.288E+01 -.247E+01 0.130E-03 0.101E-02 -.846E-03
0.769E+02 0.329E+02 -.145E+02 -.804E+02 -.371E+02 0.150E+02 0.356E+01 0.426E+01 -.513E+00 -.836E-03 -.301E-03 -.454E-03
0.433E+02 -.584E+02 -.504E+02 -.447E+02 0.624E+02 0.542E+02 0.138E+01 -.396E+01 -.381E+01 -.379E-03 0.866E-03 -.587E-03
0.457E+02 -.438E+02 0.523E+02 -.463E+02 0.461E+02 -.574E+02 0.604E+00 -.222E+01 0.509E+01 -.801E-04 -.224E-03 -.123E-02
0.709E+02 0.148E+03 0.210E+03 -.727E+02 -.148E+03 -.244E+03 0.175E+01 -.385E+00 0.343E+02 -.338E-02 -.912E-02 0.208E-02
-.140E+03 -.166E+02 -.212E+03 0.135E+03 0.249E+02 0.245E+03 0.514E+01 -.827E+01 -.335E+02 0.153E-02 0.112E-02 -.433E-02
0.293E+02 -.112E+03 -.233E+03 -.114E+02 0.116E+03 0.264E+03 -.180E+02 -.444E+01 -.304E+02 -.335E-02 0.362E-03 -.402E-02
-----------------------------------------------------------------------------------------------
0.694E+01 0.653E+01 0.255E+02 0.426E-13 0.284E-13 -.568E-13 -.694E+01 -.653E+01 -.255E+02 -.544E-02 -.561E-02 -.118E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23985 10.40296 10.27268 0.014295 0.010424 0.015141
6.45729 11.39428 8.71282 -0.028263 -0.032622 0.022924
6.96390 12.63607 8.71058 0.004289 0.046832 -0.035831
5.15203 7.93283 10.63093 0.009871 0.005732 -0.016777
8.88276 9.80385 10.52439 -0.004245 -0.007404 0.005039
3.95308 11.55406 11.14752 0.079147 -0.004386 0.016233
6.15671 10.95139 7.75678 -0.006343 0.001583 -0.021990
7.08382 13.21863 7.79082 0.001654 -0.015721 0.012808
7.28139 13.13289 9.63324 -0.001954 -0.004833 -0.001395
5.95557 7.18830 10.75664 -0.004875 0.014777 0.003567
4.86729 8.31544 11.62605 0.005536 -0.005385 -0.014872
4.27974 7.43648 10.17924 0.016321 0.004593 0.001905
9.04550 8.72725 10.69614 -0.002433 -0.004048 0.004938
8.92292 9.99756 9.43877 -0.002894 0.013144 0.000492
9.69635 10.36619 11.00685 0.011296 -0.017211 0.005576
3.25500 10.70687 11.24762 -0.014815 -0.021465 -0.001800
3.68465 12.32194 11.88700 -0.000287 -0.002213 0.014600
3.84202 11.98595 10.13872 -0.009452 0.017528 -0.018057
5.57671 8.98042 9.75485 -0.013040 -0.014898 0.024800
7.64840 10.21780 11.10400 -0.010287 -0.004208 -0.006624
5.29682 11.14416 11.40537 -0.043523 0.019783 -0.010675
-----------------------------------------------------------------------------------
total drift: -0.006067 -0.006340 0.000108
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5330833363 eV
energy without entropy= -116.5448158884 energy(sigma->0) = -116.53699419
d Force = 0.4751747E-04[-0.218E-05, 0.972E-04] d Energy = 0.4920330E-04-0.169E-05
d Force = 0.8734563E-01[ 0.875E-01, 0.872E-01] d Ewald = 0.8734562E-01 0.730E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 188( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2022949E-03 (-0.2580452E-02)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4822806 magnetization 0.0000000
free energy = -0.116533286276E+03 energy without entropy= -0.116545020835E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 188( 2) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.3125107E-04 (-0.4774187E-04)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4823990 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1944
1.1944
free energy = -0.116533317527E+03 energy without entropy= -0.116545052588E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 188( 3) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2301645E-05 (-0.1507623E-05)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4823990 magnetization 0.0000000
free energy = -0.116533315226E+03 energy without entropy= -0.116545050978E+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 -93.7784 2 -58.4305 3 -58.8500 4 -59.5696 5 -59.5229
6 -59.5319 7 -41.9097 8 -42.0595 9 -42.0166 10 -41.8234
11 -41.8677 12 -41.8471 13 -41.7718 14 -41.8267 15 -41.7686
16 -41.7965 17 -41.8068 18 -41.8240 19 -80.3161 20 -80.2432
21 -80.2392
E-fermi : -6.0319 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 -25.4439 1.00000
2 -24.7914 1.00000
3 -24.7528 1.00000
4 -18.7951 1.00000
5 -17.1212 1.00000
6 -16.6994 1.00000
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8 -14.1651 1.00000
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16 -10.4939 1.00000
17 -10.4199 1.00000
18 -10.2299 1.00000
19 -9.6664 1.00000
20 -8.2871 1.00000
21 -7.7323 1.00000
22 -7.5103 1.00000
23 -6.9235 1.00000
24 -6.8129 1.00000
25 -6.7158 1.00001
26 -6.6156 1.00015
27 -6.2001 0.99985
28 -1.6320 -0.00000
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31 -0.1468 0.00000
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50 0.7155 0.00000
51 0.7487 0.00000
52 0.7921 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 -24.7914 1.00000
3 -24.7528 1.00000
4 -18.7951 1.00000
5 -17.1212 1.00000
6 -16.6994 1.00000
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14 -10.8021 1.00000
15 -10.6713 1.00000
16 -10.4939 1.00000
17 -10.4199 1.00000
18 -10.2299 1.00000
19 -9.6664 1.00000
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24 -6.8129 1.00000
25 -6.7158 1.00001
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27 -6.2001 0.99985
28 -1.6320 -0.00000
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52 0.7921 0.00000
--------------------------------------------------------------------------------------------------------
soft 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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27.406 38.252 -0.006 0.011 -0.001 -0.012 0.021 -0.001
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0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
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pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.012 0.021 -0.001
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0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
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0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
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total augmentation occupancy for first ion, spin component: 1
11.557 -5.957 -0.677 1.194 -0.113 0.290 -0.504 0.051
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-0.677 0.499 5.195 0.597 0.038 -1.625 -0.304 -0.012
1.194 -0.882 0.597 5.375 0.249 -0.304 -1.682 -0.122
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0.290 -0.197 -1.625 -0.304 -0.013 0.532 0.133 0.003
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0.051 -0.035 -0.012 -0.122 -1.796 0.003 0.052 0.605
total augmentation occupancy for first ion, spin component: 2
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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 1179.35113 2151.57135 1296.18985 0.32515 -209.86602 -233.45815
Hartree 1747.00292 2749.96155 2048.03748 -18.32639 -184.30452 -194.31407
E(xc) -215.73205 -215.46896 -215.59957 0.24139 -0.02091 -0.00019
Local -3484.47311 -5470.62288 -3917.45322 18.44907 396.12369 425.86906
n-local -87.95082 -93.84942 -95.53740 -1.90788 -1.63465 -1.86780
augment 13.58962 15.37651 15.65934 0.46586 0.24572 0.45126
Kinetic 844.20215 858.93096 864.64169 0.67550 -0.64852 3.35112
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0660240 -3.1567400 -3.1176904 -0.0772922 -0.1052063 0.0312436
in kB -0.4093595 -0.4214714 -0.4162577 -0.0103196 -0.0140466 0.0041715
external PRESSURE = -0.4156962 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 -.292E+02 0.498E+02 0.102E+02 0.303E+02 -.520E+02 -.912E-01 -.111E+01 0.218E+01 0.488E-02 0.337E-02 0.122E-03
0.161E+02 -.533E+01 0.145E+03 -.169E+02 0.287E+01 -.143E+03 0.726E+00 0.243E+01 -.207E+01 0.869E-02 0.149E-02 0.846E-03
-.660E+02 -.187E+03 0.843E+02 0.662E+02 0.188E+03 -.844E+02 -.177E+00 -.407E+00 0.144E+00 0.533E-02 -.246E-02 0.901E-02
0.876E+02 0.212E+03 -.728E+02 -.896E+02 -.217E+03 0.766E+02 0.199E+01 0.497E+01 -.380E+01 -.167E-02 -.626E-03 0.210E-02
-.234E+03 0.616E+02 0.249E+02 0.240E+03 -.635E+02 -.273E+02 -.594E+01 0.189E+01 0.242E+01 0.231E-02 0.602E-02 -.387E-02
0.221E+03 -.985E+02 -.308E+02 -.227E+03 0.100E+03 0.300E+02 0.620E+01 -.205E+01 0.878E+00 0.454E-03 -.532E-03 -.546E-02
0.170E+02 0.169E+02 0.819E+02 -.185E+02 -.192E+02 -.868E+02 0.154E+01 0.229E+01 0.487E+01 0.149E-02 0.394E-03 -.127E-03
-.137E+02 -.518E+02 0.609E+02 0.143E+02 0.548E+02 -.657E+02 -.616E+00 -.300E+01 0.477E+01 0.933E-03 0.905E-03 0.793E-03
-.292E+02 -.614E+02 -.332E+02 0.308E+02 0.639E+02 0.380E+02 -.165E+01 -.258E+01 -.480E+01 0.582E-03 -.126E-02 0.858E-03
-.342E+02 0.763E+02 -.151E+02 0.383E+02 -.801E+02 0.157E+02 -.405E+01 0.378E+01 -.645E+00 -.346E-03 -.320E-03 0.359E-03
0.335E+02 0.189E+02 -.714E+02 -.350E+02 -.170E+02 0.765E+02 0.146E+01 -.188E+01 -.505E+01 0.210E-03 -.468E-03 0.605E-04
0.639E+02 0.572E+02 0.204E+02 -.683E+02 -.597E+02 -.227E+02 0.446E+01 0.255E+01 0.231E+01 -.383E-03 0.163E-03 0.890E-03
-.449E+02 0.722E+02 -.961E+01 0.458E+02 -.777E+02 0.105E+02 -.844E+00 0.545E+01 -.876E+00 0.112E-02 0.900E-03 -.509E-03
-.459E+02 0.351E+00 0.666E+02 0.462E+02 0.644E+00 -.721E+02 -.277E+00 -.987E+00 0.548E+01 0.196E-03 0.644E-03 -.382E-04
-.796E+02 -.260E+02 -.285E+02 0.838E+02 0.288E+02 0.310E+02 -.417E+01 -.288E+01 -.248E+01 -.538E-03 0.143E-02 -.141E-02
0.769E+02 0.329E+02 -.145E+02 -.804E+02 -.371E+02 0.150E+02 0.355E+01 0.426E+01 -.507E+00 0.159E-03 0.299E-03 -.582E-03
0.434E+02 -.583E+02 -.504E+02 -.448E+02 0.623E+02 0.543E+02 0.139E+01 -.395E+01 -.381E+01 0.351E-03 0.941E-03 -.815E-03
0.457E+02 -.439E+02 0.522E+02 -.463E+02 0.461E+02 -.573E+02 0.609E+00 -.222E+01 0.508E+01 0.744E-03 -.678E-03 -.942E-03
0.709E+02 0.148E+03 0.210E+03 -.727E+02 -.148E+03 -.244E+03 0.176E+01 -.439E+00 0.343E+02 0.664E-02 -.369E-02 -.197E-02
-.140E+03 -.167E+02 -.212E+03 0.135E+03 0.249E+02 0.245E+03 0.513E+01 -.824E+01 -.335E+02 0.886E-02 0.517E-02 -.201E-02
0.290E+02 -.112E+03 -.233E+03 -.110E+02 0.116E+03 0.263E+03 -.180E+02 -.438E+01 -.304E+02 0.262E-01 -.786E-02 0.351E-04
-----------------------------------------------------------------------------------------------
0.697E+01 0.649E+01 0.255E+02 0.782E-13 0.568E-13 0.000E+00 -.704E+01 -.650E+01 -.255E+02 0.663E-01 0.383E-02 -.265E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24059 10.40406 10.27253 -0.020748 -0.011200 0.030767
6.45653 11.39445 8.71294 -0.019692 -0.019657 -0.000670
6.96350 12.63628 8.70914 0.001235 0.029125 -0.000426
5.15268 7.93294 10.63033 0.001888 0.006220 -0.003234
8.88261 9.80319 10.52472 -0.004379 0.003355 0.008196
3.95378 11.55441 11.14833 0.035787 -0.011383 0.004406
6.15632 10.95120 7.75675 -0.007385 0.000352 -0.015001
7.08362 13.21778 7.78984 0.002979 -0.002218 -0.011689
7.28115 13.13341 9.63176 -0.002474 -0.004627 -0.006103
5.95634 7.18854 10.75667 -0.004717 0.017416 0.001612
4.86718 8.31539 11.62566 0.007812 -0.010096 -0.022439
4.28056 7.43594 10.17853 0.021464 0.008127 0.002675
9.04446 8.72673 10.69639 -0.002212 -0.013052 0.001722
8.92296 9.99829 9.43946 -0.000438 0.008685 -0.002738
9.69662 10.36441 11.00778 0.010566 -0.015090 0.006703
3.25526 10.70663 11.24757 -0.006278 -0.008785 -0.003224
3.68447 12.32123 11.88854 0.000154 0.000942 0.015320
3.84182 11.98700 10.13963 -0.009043 0.017446 -0.011771
5.57680 8.98099 9.75503 -0.004140 -0.001865 0.019974
7.64833 10.21778 11.10409 -0.003195 -0.000447 -0.001056
5.29624 11.14469 11.40528 0.002816 0.006754 -0.013023
-----------------------------------------------------------------------------------
total drift: -0.005953 -0.004976 -0.001151
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5333152256 eV
energy without entropy= -116.5450509777 energy(sigma->0) = -116.53722714
d Force = 0.2352748E-03[ 0.147E-03, 0.323E-03] d Energy = 0.2318893E-03 0.339E-05
d Force =-0.1634232E+00[-0.163E+00,-0.164E+00] d Ewald =-0.1634231E+00-0.619E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000232 1 .order -0.000235 -0.000323 -0.000147
(g-gl).g = 0.873E-03 g.g = 0.102E-02 gl.gl = 0.930E-03
g(Force) = 0.102E-02 g(Stress)= 0.000E+00 ortho =-0.898E-05
gamma = 0.93842
trial = 0.31950
opt step = 0.58592 (harmonic = 0.58592) maximal distance =0.00283893
next E = -116.533380 (d E = -0.00030)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 189( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3423174E-04 (-0.1768749E-02)
number of electron 53.9999985 magnetization 0.0000000
augmentation part 2.4825730 magnetization -0.0000000
free energy = -0.116533351759E+03 energy without entropy= -0.116545089674E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 189( 2) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1833782E-04 (-0.3146037E-04)
number of electron 53.9999985 magnetization 0.0000000
augmentation part 2.4827010 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2216
1.2216
free energy = -0.116533370097E+03 energy without entropy= -0.116545108248E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 189( 3) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.3163953E-05 (-0.9308087E-06)
number of electron 53.9999985 magnetization 0.0000000
augmentation part 2.4827010 magnetization 0.0000000
free energy = -0.116533366933E+03 energy without entropy= -0.116545105645E+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 -93.7805 2 -58.4326 3 -58.8519 4 -59.5680 5 -59.5249
6 -59.5295 7 -41.9100 8 -42.0684 9 -42.0172 10 -41.8208
11 -41.8624 12 -41.8436 13 -41.7760 14 -41.8300 15 -41.7704
16 -41.7871 17 -41.8032 18 -41.8183 19 -80.3130 20 -80.2467
21 -80.2398
E-fermi : -6.0312 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 -25.4457 1.00000
2 -24.7919 1.00000
3 -24.7575 1.00000
4 -18.7980 1.00000
5 -17.1210 1.00000
6 -16.6963 1.00000
7 -16.4205 1.00000
8 -14.1686 1.00000
9 -12.9135 1.00000
10 -11.8286 1.00000
11 -11.5731 1.00000
12 -11.3993 1.00000
13 -10.8697 1.00000
14 -10.8033 1.00000
15 -10.6725 1.00000
16 -10.4953 1.00000
17 -10.4172 1.00000
18 -10.2330 1.00000
19 -9.6658 1.00000
20 -8.2891 1.00000
21 -7.7297 1.00000
22 -7.5094 1.00000
23 -6.9248 1.00000
24 -6.8126 1.00000
25 -6.7156 1.00001
26 -6.6139 1.00015
27 -6.1994 0.99984
28 -1.6355 -0.00000
29 -0.5360 0.00000
30 -0.1884 0.00000
31 -0.1457 0.00000
32 0.0468 0.00000
33 0.0982 0.00000
34 0.1054 0.00000
35 0.2404 0.00000
36 0.2941 0.00000
37 0.2947 0.00000
38 0.3522 0.00000
39 0.4513 0.00000
40 0.4614 0.00000
41 0.4662 0.00000
42 0.4788 0.00000
43 0.4981 0.00000
44 0.5197 0.00000
45 0.5500 0.00000
46 0.5884 0.00000
47 0.6583 0.00000
48 0.6696 0.00000
49 0.6882 0.00000
50 0.7149 0.00000
51 0.7431 0.00000
52 0.7914 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4457 1.00000
2 -24.7919 1.00000
3 -24.7575 1.00000
4 -18.7980 1.00000
5 -17.1210 1.00000
6 -16.6963 1.00000
7 -16.4205 1.00000
8 -14.1686 1.00000
9 -12.9135 1.00000
10 -11.8286 1.00000
11 -11.5731 1.00000
12 -11.3993 1.00000
13 -10.8697 1.00000
14 -10.8033 1.00000
15 -10.6725 1.00000
16 -10.4953 1.00000
17 -10.4172 1.00000
18 -10.2330 1.00000
19 -9.6658 1.00000
20 -8.2891 1.00000
21 -7.7297 1.00000
22 -7.5094 1.00000
23 -6.9248 1.00000
24 -6.8126 1.00000
25 -6.7156 1.00001
26 -6.6139 1.00015
27 -6.1994 0.99984
28 -1.6355 -0.00000
29 -0.5360 0.00000
30 -0.1884 0.00000
31 -0.1457 0.00000
32 0.0468 0.00000
33 0.0982 0.00000
34 0.1053 0.00000
35 0.2404 0.00000
36 0.2941 0.00000
37 0.2947 0.00000
38 0.3522 0.00000
39 0.4513 0.00000
40 0.4614 0.00000
41 0.4662 0.00000
42 0.4788 0.00000
43 0.4981 0.00000
44 0.5197 0.00000
45 0.5500 0.00000
46 0.5884 0.00000
47 0.6583 0.00000
48 0.6696 0.00000
49 0.6882 0.00000
50 0.7149 0.00000
51 0.7431 0.00000
52 0.7914 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.012 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.012 8.122 0.004 -0.000 15.162 0.007 -0.001
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.001 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.012 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.012 8.122 0.004 -0.000 15.162 0.007 -0.001
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.001 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.553 -5.954 -0.675 1.192 -0.107 0.290 -0.504 0.048
-5.954 3.257 0.498 -0.882 0.080 -0.197 0.342 -0.033
-0.675 0.498 5.189 0.589 0.035 -1.623 -0.302 -0.012
1.192 -0.882 0.589 5.376 0.252 -0.301 -1.682 -0.123
-0.107 0.080 0.035 0.252 5.576 -0.012 -0.123 -1.797
0.290 -0.197 -1.623 -0.301 -0.012 0.531 0.132 0.003
-0.504 0.342 -0.302 -1.682 -0.123 0.132 0.548 0.052
0.048 -0.033 -0.012 -0.123 -1.797 0.003 0.052 0.605
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
------------------------ 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 1179.36070 2151.54202 1296.34521 -0.22990 -210.27998 -233.41528
Hartree 1746.85729 2750.03879 2048.20514 -18.63707 -184.34508 -194.31746
E(xc) -215.73458 -215.47164 -215.60329 0.24108 -0.02099 -0.00057
Local -3484.30615 -5470.68272 -3917.78515 19.27178 396.51526 425.83026
n-local -87.96105 -93.86619 -95.54406 -1.91658 -1.64898 -1.85695
augment 13.59119 15.37792 15.66206 0.46764 0.24798 0.45107
Kinetic 844.21189 858.94567 864.66964 0.70486 -0.59906 3.35519
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0365754 -3.1720022 -3.1063173 -0.0981877 -0.1308544 0.0462707
in kB -0.4054277 -0.4235092 -0.4147393 -0.0131095 -0.0174710 0.0061778
external PRESSURE = -0.4145587 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 -.293E+02 0.498E+02 0.102E+02 0.304E+02 -.520E+02 -.120E+00 -.112E+01 0.220E+01 0.592E-02 0.296E-02 -.314E-03
0.162E+02 -.538E+01 0.145E+03 -.169E+02 0.293E+01 -.143E+03 0.733E+00 0.244E+01 -.208E+01 0.806E-02 0.124E-02 0.329E-03
-.660E+02 -.187E+03 0.843E+02 0.662E+02 0.188E+03 -.845E+02 -.180E+00 -.412E+00 0.160E+00 0.528E-02 -.162E-02 0.661E-02
0.875E+02 0.212E+03 -.728E+02 -.895E+02 -.217E+03 0.766E+02 0.198E+01 0.497E+01 -.379E+01 0.166E-03 -.984E-04 0.128E-02
-.234E+03 0.617E+02 0.249E+02 0.240E+03 -.636E+02 -.273E+02 -.594E+01 0.190E+01 0.242E+01 0.236E-02 0.510E-02 -.304E-02
0.221E+03 -.986E+02 -.309E+02 -.227E+03 0.101E+03 0.300E+02 0.619E+01 -.205E+01 0.872E+00 0.217E-02 -.675E-04 -.434E-02
0.170E+02 0.169E+02 0.819E+02 -.185E+02 -.192E+02 -.868E+02 0.154E+01 0.229E+01 0.487E+01 0.151E-02 0.455E-03 -.981E-04
-.137E+02 -.518E+02 0.609E+02 0.143E+02 0.548E+02 -.658E+02 -.619E+00 -.301E+01 0.478E+01 0.921E-03 0.677E-03 0.685E-03
-.292E+02 -.614E+02 -.332E+02 0.308E+02 0.639E+02 0.379E+02 -.165E+01 -.258E+01 -.480E+01 0.692E-03 -.108E-02 0.607E-03
-.342E+02 0.763E+02 -.151E+02 0.383E+02 -.801E+02 0.158E+02 -.405E+01 0.378E+01 -.648E+00 0.142E-04 -.149E-03 0.249E-03
0.336E+02 0.189E+02 -.714E+02 -.350E+02 -.170E+02 0.764E+02 0.146E+01 -.188E+01 -.505E+01 0.541E-03 -.340E-03 0.413E-04
0.639E+02 0.572E+02 0.204E+02 -.683E+02 -.598E+02 -.227E+02 0.446E+01 0.255E+01 0.231E+01 -.665E-04 0.130E-03 0.649E-03
-.449E+02 0.722E+02 -.962E+01 0.458E+02 -.777E+02 0.105E+02 -.841E+00 0.546E+01 -.877E+00 0.103E-02 0.941E-03 -.407E-03
-.459E+02 0.287E+00 0.666E+02 0.462E+02 0.710E+00 -.721E+02 -.277E+00 -.994E+00 0.548E+01 0.237E-03 0.596E-03 0.422E-04
-.796E+02 -.259E+02 -.286E+02 0.838E+02 0.288E+02 0.310E+02 -.417E+01 -.287E+01 -.248E+01 -.477E-03 0.117E-02 -.120E-02
0.769E+02 0.329E+02 -.144E+02 -.804E+02 -.371E+02 0.149E+02 0.354E+01 0.425E+01 -.502E+00 0.347E-03 0.214E-03 -.428E-03
0.434E+02 -.583E+02 -.505E+02 -.448E+02 0.623E+02 0.543E+02 0.139E+01 -.395E+01 -.381E+01 0.614E-03 0.888E-03 -.578E-03
0.457E+02 -.439E+02 0.522E+02 -.464E+02 0.461E+02 -.573E+02 0.612E+00 -.222E+01 0.507E+01 0.101E-02 -.454E-03 -.943E-03
0.710E+02 0.148E+03 0.210E+03 -.727E+02 -.147E+03 -.244E+03 0.178E+01 -.483E+00 0.343E+02 0.756E-02 -.280E-02 -.169E-02
-.140E+03 -.168E+02 -.212E+03 0.135E+03 0.250E+02 0.245E+03 0.512E+01 -.822E+01 -.335E+02 0.885E-02 0.456E-02 -.181E-02
0.288E+02 -.111E+03 -.233E+03 -.107E+02 0.116E+03 0.263E+03 -.181E+02 -.432E+01 -.303E+02 0.232E-01 -.551E-02 -.111E-03
-----------------------------------------------------------------------------------------------
0.704E+01 0.647E+01 0.254E+02 -.142E-13 -.284E-13 0.000E+00 -.711E+01 -.648E+01 -.254E+02 0.700E-01 0.682E-02 -.447E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24120 10.40497 10.27241 -0.047785 -0.027603 0.040871
6.45590 11.39459 8.71305 -0.012377 -0.006552 -0.019492
6.96316 12.63645 8.70793 -0.002224 0.013044 0.029599
5.15322 7.93303 10.62982 -0.005996 0.006131 0.009293
8.88250 9.80264 10.52500 -0.004634 0.011998 0.010844
3.95436 11.55470 11.14901 -0.002392 -0.018387 -0.007140
6.15599 10.95103 7.75673 -0.008079 -0.000690 -0.008965
7.08346 13.21707 7.78903 0.004299 0.009503 -0.032909
7.28094 13.13383 9.63053 -0.002958 -0.004787 -0.010106
5.95699 7.18875 10.75670 -0.004205 0.019104 0.000137
4.86708 8.31534 11.62534 0.009559 -0.014155 -0.028505
4.28125 7.43549 10.17794 0.025345 0.010748 0.003274
9.04359 8.72631 10.69659 -0.002051 -0.020454 -0.000911
8.92300 9.99890 9.44004 0.001684 0.004819 -0.004892
9.69684 10.36294 11.00855 0.009809 -0.013665 0.007613
3.25548 10.70643 11.24752 0.001470 0.002188 -0.004464
3.68432 12.32065 11.88983 0.000489 0.003317 0.015868
3.84164 11.98787 10.14038 -0.008569 0.016928 -0.005970
5.57686 8.98147 9.75519 0.003590 0.009624 0.016908
7.64826 10.21776 11.10417 0.002916 0.002460 0.003581
5.29575 11.14514 11.40521 0.042108 -0.003572 -0.014633
-----------------------------------------------------------------------------------
total drift: -0.006089 -0.000970 -0.003706
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5333669328 eV
energy without entropy= -116.5451056448 energy(sigma->0) = -116.53727984
d Force = 0.6158443E-04[ 0.524E-06, 0.123E-03] d Energy = 0.5170725E-04 0.988E-05
d Force =-0.1355766E+00[-0.135E+00,-0.136E+00] d Ewald =-0.1355766E+00-0.318E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 190( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1791866E-03 (-0.1951438E-02)
number of electron 53.9999985 magnetization 0.0000000
augmentation part 2.4828094 magnetization 0.0000000
free energy = -0.116533549283E+03 energy without entropy= -0.116545287363E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 190( 2) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.2401521E-04 (-0.3847234E-04)
number of electron 53.9999985 magnetization 0.0000000
augmentation part 2.4831475 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1366
1.1366
free energy = -0.116533573299E+03 energy without entropy= -0.116545310081E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 190( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.3659114E-05 (-0.2037564E-05)
number of electron 53.9999985 magnetization 0.0000000
augmentation part 2.4831475 magnetization -0.0000000
free energy = -0.116533569639E+03 energy without entropy= -0.116545306585E+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 -93.7805 2 -58.4329 3 -58.8515 4 -59.5660 5 -59.5262
6 -59.5312 7 -41.9116 8 -42.0676 9 -42.0241 10 -41.8203
11 -41.8655 12 -41.8445 13 -41.7743 14 -41.8291 15 -41.7722
16 -41.7837 17 -41.7968 18 -41.8123 19 -80.3123 20 -80.2474
21 -80.2452
E-fermi : -6.0318 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 -25.4503 1.00000
2 -24.7936 1.00000
3 -24.7641 1.00000
4 -18.7953 1.00000
5 -17.1222 1.00000
6 -16.6972 1.00000
7 -16.4199 1.00000
8 -14.1694 1.00000
9 -12.9158 1.00000
10 -11.8306 1.00000
11 -11.5756 1.00000
12 -11.4003 1.00000
13 -10.8699 1.00000
14 -10.8036 1.00000
15 -10.6731 1.00000
16 -10.4958 1.00000
17 -10.4178 1.00000
18 -10.2359 1.00000
19 -9.6650 1.00000
20 -8.2892 1.00000
21 -7.7303 1.00000
22 -7.5088 1.00000
23 -6.9232 1.00000
24 -6.8126 1.00000
25 -6.7159 1.00001
26 -6.6152 1.00015
27 -6.2001 0.99984
28 -1.6369 -0.00000
29 -0.5346 0.00000
30 -0.1862 0.00000
31 -0.1440 0.00000
32 0.0479 0.00000
33 0.0978 0.00000
34 0.1062 0.00000
35 0.2409 0.00000
36 0.2914 0.00000
37 0.2966 0.00000
38 0.3565 0.00000
39 0.4504 0.00000
40 0.4607 0.00000
41 0.4677 0.00000
42 0.4789 0.00000
43 0.4996 0.00000
44 0.5192 0.00000
45 0.5487 0.00000
46 0.5878 0.00000
47 0.6559 0.00000
48 0.6727 0.00000
49 0.6871 0.00000
50 0.7136 0.00000
51 0.7410 0.00000
52 0.7899 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 -24.7936 1.00000
3 -24.7641 1.00000
4 -18.7953 1.00000
5 -17.1222 1.00000
6 -16.6972 1.00000
7 -16.4199 1.00000
8 -14.1694 1.00000
9 -12.9158 1.00000
10 -11.8306 1.00000
11 -11.5756 1.00000
12 -11.4003 1.00000
13 -10.8699 1.00000
14 -10.8036 1.00000
15 -10.6731 1.00000
16 -10.4958 1.00000
17 -10.4178 1.00000
18 -10.2359 1.00000
19 -9.6650 1.00000
20 -8.2892 1.00000
21 -7.7303 1.00000
22 -7.5088 1.00000
23 -6.9232 1.00000
24 -6.8126 1.00000
25 -6.7159 1.00001
26 -6.6152 1.00015
27 -6.2001 0.99984
28 -1.6369 -0.00000
29 -0.5346 0.00000
30 -0.1862 0.00000
31 -0.1440 0.00000
32 0.0479 0.00000
33 0.0978 0.00000
34 0.1062 0.00000
35 0.2409 0.00000
36 0.2914 0.00000
37 0.2966 0.00000
38 0.3566 0.00000
39 0.4504 0.00000
40 0.4607 0.00000
41 0.4677 0.00000
42 0.4789 0.00000
43 0.4996 0.00000
44 0.5192 0.00000
45 0.5487 0.00000
46 0.5878 0.00000
47 0.6559 0.00000
48 0.6727 0.00000
49 0.6871 0.00000
50 0.7136 0.00000
51 0.7410 0.00000
52 0.7899 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.007 -0.001
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.001 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.007 -0.001
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.001 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.563 -5.961 -0.675 1.198 -0.115 0.289 -0.506 0.051
-5.961 3.261 0.498 -0.885 0.085 -0.197 0.343 -0.035
-0.675 0.498 5.194 0.595 0.032 -1.625 -0.304 -0.010
1.198 -0.885 0.595 5.380 0.248 -0.303 -1.684 -0.122
-0.115 0.085 0.032 0.248 5.581 -0.011 -0.122 -1.798
0.289 -0.197 -1.625 -0.303 -0.011 0.532 0.133 0.003
-0.506 0.343 -0.304 -1.684 -0.122 0.133 0.549 0.052
0.051 -0.035 -0.010 -0.122 -1.798 0.003 0.052 0.606
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
------------------------ 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 1179.49241 2151.67696 1296.43528 -0.65343 -210.14689 -233.40187
Hartree 1746.79085 2750.23366 2048.38367 -18.87064 -184.35996 -194.23355
E(xc) -215.73785 -215.47577 -215.60768 0.24112 -0.02193 -0.00021
Local -3484.32426 -5471.03891 -3918.07241 19.90189 396.41867 425.72809
n-local -87.96330 -93.86302 -95.55280 -1.92619 -1.63718 -1.86416
augment 13.59319 15.37952 15.66737 0.46876 0.24692 0.45176
Kinetic 844.20136 858.95562 864.71245 0.72685 -0.59303 3.35265
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0034649 -3.1877870 -3.0899601 -0.1116460 -0.0933954 0.0326987
in kB -0.4010070 -0.4256167 -0.4125553 -0.0149064 -0.0124697 0.0043658
external PRESSURE = -0.4130597 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
-----------------------------------------------------------------------------------------------
-.103E+02 -.294E+02 0.498E+02 0.103E+02 0.305E+02 -.520E+02 -.817E-01 -.112E+01 0.217E+01 0.220E-02 0.112E-02 0.302E-02
0.162E+02 -.545E+01 0.145E+03 -.170E+02 0.302E+01 -.143E+03 0.744E+00 0.245E+01 -.208E+01 0.813E-02 0.255E-02 0.369E-02
-.660E+02 -.187E+03 0.844E+02 0.661E+02 0.187E+03 -.845E+02 -.183E+00 -.422E+00 0.148E+00 0.461E-02 -.184E-02 0.485E-02
0.875E+02 0.212E+03 -.727E+02 -.895E+02 -.217E+03 0.765E+02 0.198E+01 0.497E+01 -.379E+01 -.123E-02 0.863E-03 0.973E-03
-.234E+03 0.617E+02 0.249E+02 0.240E+03 -.636E+02 -.273E+02 -.594E+01 0.190E+01 0.242E+01 0.233E-02 0.338E-02 -.222E-02
0.221E+03 -.986E+02 -.310E+02 -.227E+03 0.101E+03 0.301E+02 0.619E+01 -.205E+01 0.871E+00 0.916E-03 -.882E-04 -.179E-02
0.170E+02 0.169E+02 0.819E+02 -.185E+02 -.192E+02 -.868E+02 0.154E+01 0.229E+01 0.487E+01 0.103E-02 -.972E-04 -.356E-03
-.137E+02 -.517E+02 0.610E+02 0.143E+02 0.547E+02 -.658E+02 -.620E+00 -.300E+01 0.479E+01 0.775E-03 0.531E-03 0.130E-02
-.292E+02 -.614E+02 -.331E+02 0.308E+02 0.640E+02 0.380E+02 -.165E+01 -.259E+01 -.480E+01 0.686E-03 -.569E-03 0.142E-02
-.342E+02 0.763E+02 -.151E+02 0.383E+02 -.801E+02 0.158E+02 -.405E+01 0.378E+01 -.650E+00 -.479E-03 -.265E-03 0.354E-03
0.336E+02 0.189E+02 -.714E+02 -.351E+02 -.170E+02 0.765E+02 0.146E+01 -.188E+01 -.505E+01 -.395E-04 0.492E-03 0.743E-03
0.638E+02 0.573E+02 0.205E+02 -.683E+02 -.598E+02 -.228E+02 0.446E+01 0.256E+01 0.231E+01 -.613E-03 0.250E-03 0.729E-03
-.449E+02 0.722E+02 -.960E+01 0.457E+02 -.777E+02 0.105E+02 -.837E+00 0.545E+01 -.876E+00 0.884E-03 0.108E-02 -.272E-03
-.459E+02 0.230E+00 0.666E+02 0.462E+02 0.770E+00 -.721E+02 -.278E+00 -.999E+00 0.548E+01 0.505E-03 0.913E-04 0.421E-03
-.796E+02 -.258E+02 -.286E+02 0.838E+02 0.287E+02 0.311E+02 -.418E+01 -.286E+01 -.248E+01 -.436E-03 0.132E-02 -.999E-03
0.769E+02 0.328E+02 -.144E+02 -.804E+02 -.371E+02 0.149E+02 0.354E+01 0.425E+01 -.498E+00 0.535E-03 0.392E-03 -.118E-03
0.434E+02 -.582E+02 -.505E+02 -.448E+02 0.622E+02 0.543E+02 0.139E+01 -.394E+01 -.381E+01 0.604E-03 -.907E-04 -.128E-02
0.458E+02 -.439E+02 0.521E+02 -.464E+02 0.462E+02 -.572E+02 0.616E+00 -.222E+01 0.506E+01 0.444E-03 -.114E-02 0.583E-03
0.710E+02 0.148E+03 0.210E+03 -.728E+02 -.147E+03 -.244E+03 0.178E+01 -.507E+00 0.343E+02 -.279E-02 -.144E-01 -.519E-02
-.140E+03 -.168E+02 -.212E+03 0.135E+03 0.251E+02 0.245E+03 0.513E+01 -.822E+01 -.335E+02 0.171E-02 0.225E-02 0.110E-02
0.288E+02 -.112E+03 -.233E+03 -.107E+02 0.116E+03 0.263E+03 -.181E+02 -.434E+01 -.303E+02 -.443E-02 -.324E-02 0.153E-01
-----------------------------------------------------------------------------------------------
0.704E+01 0.650E+01 0.254E+02 0.128E-12 0.114E-12 -.114E-12 -.706E+01 -.650E+01 -.255E+02 0.153E-01 -.742E-02 0.223E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24096 10.40540 10.27303 -0.032151 -0.032166 0.016302
6.45504 11.39462 8.71281 0.002957 0.018230 -0.009791
6.96278 12.63686 8.70725 -0.015640 -0.020790 0.008681
5.15366 7.93323 10.62948 -0.000356 0.003040 0.005908
8.88229 9.80230 10.52548 -0.003192 0.001259 0.003168
3.95490 11.55466 11.14957 -0.028742 -0.001516 -0.010652
6.15551 10.95085 7.75654 -0.009291 -0.001705 -0.009118
7.08337 13.21652 7.78761 0.003848 0.009577 -0.028231
7.28068 13.13418 9.62911 0.002055 0.004528 0.005491
5.95757 7.18930 10.75672 -0.000674 0.017524 -0.000447
4.86716 8.31504 11.62450 0.004490 -0.009908 -0.013632
4.28239 7.43523 10.17740 0.018617 0.008364 -0.000717
9.04267 8.72550 10.69678 -0.003534 -0.013022 -0.005661
8.92307 9.99960 9.44053 0.003514 0.000927 -0.000062
9.69724 10.36119 11.00947 0.009437 -0.009432 0.009901
3.25573 10.70627 11.24740 0.007351 0.004898 -0.004904
3.68418 12.32011 11.89143 0.005911 -0.006135 0.006335
3.84132 11.98905 10.14104 -0.005277 0.011700 0.005728
5.57699 8.98212 9.75565 0.002199 0.004804 0.009178
7.64825 10.21778 11.10431 0.001072 0.007091 0.007822
5.29602 11.14552 11.40488 0.037407 0.002734 0.004703
-----------------------------------------------------------------------------------
total drift: -0.009518 -0.002269 -0.007689
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5335696394 eV
energy without entropy= -116.5453065854 energy(sigma->0) = -116.53748195
d Force = 0.2069703E-03[ 0.147E-03, 0.267E-03] d Energy = 0.2027066E-03 0.426E-05
d Force =-0.3567085E+00[-0.356E+00,-0.357E+00] d Ewald =-0.3567084E+00-0.448E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000203 1 .order -0.000207 -0.000267 -0.000147
(g-gl).g = 0.738E-03 g.g = 0.715E-03 gl.gl = 0.102E-02
g(Force) = 0.715E-03 g(Stress)= 0.000E+00 ortho = 0.197E-05
gamma = 0.72273
trial = 0.37279
opt step = 0.82717 (harmonic = 0.82717) maximal distance =0.00352979
next E = -116.533663 (d E = -0.00030)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 191( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5881764E-04 (-0.2898409E-02)
number of electron 53.9999985 magnetization 0.0000000
augmentation part 2.4831920 magnetization -0.0000000
free energy = -0.116533632116E+03 energy without entropy= -0.116545368216E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 191( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3422416E-04 (-0.5506536E-04)
number of electron 53.9999985 magnetization 0.0000000
augmentation part 2.4836158 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1860
1.1860
free energy = -0.116533666340E+03 energy without entropy= -0.116545400699E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 191( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.4411109E-05 (-0.2869863E-05)
number of electron 53.9999985 magnetization 0.0000000
augmentation part 2.4836158 magnetization 0.0000000
free energy = -0.116533661929E+03 energy without entropy= -0.116545396302E+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 -93.7798 2 -58.4324 3 -58.8502 4 -59.5640 5 -59.5269
6 -59.5345 7 -41.9114 8 -42.0657 9 -42.0305 10 -41.8203
11 -41.8699 12 -41.8463 13 -41.7713 14 -41.8269 15 -41.7730
16 -41.7816 17 -41.7915 18 -41.8068 19 -80.3122 20 -80.2479
21 -80.2521
E-fermi : -6.0327 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 -25.4562 1.00000
2 -24.7955 1.00000
3 -24.7727 1.00000
4 -18.7909 1.00000
5 -17.1238 1.00000
6 -16.6988 1.00000
7 -16.4192 1.00000
8 -14.1694 1.00000
9 -12.9185 1.00000
10 -11.8334 1.00000
11 -11.5788 1.00000
12 -11.4009 1.00000
13 -10.8707 1.00000
14 -10.8040 1.00000
15 -10.6740 1.00000
16 -10.4962 1.00000
17 -10.4196 1.00000
18 -10.2396 1.00000
19 -9.6631 1.00000
20 -8.2889 1.00000
21 -7.7312 1.00000
22 -7.5081 1.00000
23 -6.9205 1.00000
24 -6.8126 1.00000
25 -6.7163 1.00001
26 -6.6169 1.00014
27 -6.2010 0.99985
28 -1.6375 -0.00000
29 -0.5344 0.00000
30 -0.1854 0.00000
31 -0.1427 0.00000
32 0.0492 0.00000
33 0.0963 0.00000
34 0.1068 0.00000
35 0.2418 0.00000
36 0.2906 0.00000
37 0.2993 0.00000
38 0.3591 0.00000
39 0.4511 0.00000
40 0.4602 0.00000
41 0.4682 0.00000
42 0.4800 0.00000
43 0.5015 0.00000
44 0.5185 0.00000
45 0.5500 0.00000
46 0.5891 0.00000
47 0.6521 0.00000
48 0.6746 0.00000
49 0.6879 0.00000
50 0.7124 0.00000
51 0.7419 0.00000
52 0.7886 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4562 1.00000
2 -24.7955 1.00000
3 -24.7727 1.00000
4 -18.7909 1.00000
5 -17.1238 1.00000
6 -16.6988 1.00000
7 -16.4192 1.00000
8 -14.1694 1.00000
9 -12.9185 1.00000
10 -11.8334 1.00000
11 -11.5788 1.00000
12 -11.4009 1.00000
13 -10.8707 1.00000
14 -10.8040 1.00000
15 -10.6740 1.00000
16 -10.4962 1.00000
17 -10.4196 1.00000
18 -10.2396 1.00000
19 -9.6631 1.00000
20 -8.2889 1.00000
21 -7.7312 1.00000
22 -7.5081 1.00000
23 -6.9205 1.00000
24 -6.8126 1.00000
25 -6.7163 1.00001
26 -6.6169 1.00014
27 -6.2010 0.99985
28 -1.6375 -0.00000
29 -0.5344 0.00000
30 -0.1854 0.00000
31 -0.1427 0.00000
32 0.0492 0.00000
33 0.0963 0.00000
34 0.1068 0.00000
35 0.2418 0.00000
36 0.2906 0.00000
37 0.2993 0.00000
38 0.3591 0.00000
39 0.4511 0.00000
40 0.4602 0.00000
41 0.4682 0.00000
42 0.4800 0.00000
43 0.5015 0.00000
44 0.5185 0.00000
45 0.5500 0.00000
46 0.5891 0.00000
47 0.6521 0.00000
48 0.6746 0.00000
49 0.6879 0.00000
50 0.7124 0.00000
51 0.7419 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.007 -0.001
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
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pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
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total augmentation occupancy for first ion, spin component: 1
11.579 -5.970 -0.674 1.207 -0.124 0.289 -0.509 0.055
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1.207 -0.890 0.602 5.385 0.244 -0.306 -1.686 -0.120
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total augmentation occupancy for first ion, spin component: 2
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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 1179.65212 2151.84206 1296.54431 -1.17026 -209.98370 -233.38569
Hartree 1746.71310 2750.46842 2048.59765 -19.15961 -184.37523 -194.13268
E(xc) -215.74177 -215.48085 -215.61303 0.24106 -0.02300 0.00014
Local -3484.34847 -5471.47106 -3918.41798 20.67455 396.30103 425.60348
n-local -87.96866 -93.86314 -95.56465 -1.93622 -1.62395 -1.87311
augment 13.59548 15.38140 15.67382 0.47016 0.24572 0.45243
Kinetic 844.18783 858.96764 864.76954 0.75431 -0.58483 3.34898
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9662293 -3.2113780 -3.0661934 -0.1260124 -0.0439662 0.0135415
in kB -0.3960354 -0.4287664 -0.4093821 -0.0168245 -0.0058701 0.0018080
external PRESSURE = -0.4113947 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
-----------------------------------------------------------------------------------------------
-.104E+02 -.295E+02 0.498E+02 0.105E+02 0.305E+02 -.520E+02 -.373E-01 -.111E+01 0.214E+01 0.519E-03 0.496E-03 0.523E-02
0.163E+02 -.553E+01 0.145E+03 -.170E+02 0.312E+01 -.143E+03 0.755E+00 0.246E+01 -.208E+01 0.807E-02 0.243E-02 0.518E-02
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0.875E+02 0.212E+03 -.726E+02 -.895E+02 -.217E+03 0.764E+02 0.199E+01 0.498E+01 -.379E+01 -.274E-02 0.110E-02 0.198E-02
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0.221E+03 -.986E+02 -.311E+02 -.227E+03 0.101E+03 0.302E+02 0.619E+01 -.204E+01 0.869E+00 0.855E-04 -.856E-03 -.150E-02
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0.638E+02 0.573E+02 0.205E+02 -.683E+02 -.599E+02 -.228E+02 0.446E+01 0.256E+01 0.231E+01 -.630E-03 0.551E-03 0.117E-02
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0.769E+02 0.328E+02 -.144E+02 -.804E+02 -.371E+02 0.149E+02 0.354E+01 0.424E+01 -.494E+00 0.463E-03 0.238E-03 -.358E-04
0.434E+02 -.581E+02 -.506E+02 -.448E+02 0.620E+02 0.544E+02 0.140E+01 -.393E+01 -.381E+01 0.521E-03 -.142E-03 -.135E-02
0.458E+02 -.440E+02 0.521E+02 -.464E+02 0.462E+02 -.571E+02 0.621E+00 -.222E+01 0.505E+01 0.237E-03 -.147E-02 0.803E-03
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0.287E+02 -.112E+03 -.233E+03 -.106E+02 0.116E+03 0.263E+03 -.181E+02 -.436E+01 -.303E+02 -.494E-02 -.531E-02 0.189E-01
-----------------------------------------------------------------------------------------------
0.700E+01 0.654E+01 0.254E+02 -.426E-13 0.568E-13 0.000E+00 -.702E+01 -.652E+01 -.255E+02 0.395E-02 -.150E-01 0.384E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24067 10.40592 10.27378 -0.011935 -0.036817 -0.014296
6.45399 11.39465 8.71251 0.021054 0.048752 0.002074
6.96232 12.63735 8.70642 -0.034280 -0.062146 -0.018849
5.15419 7.93347 10.62907 0.007229 -0.002089 0.001153
8.88205 9.80188 10.52606 -0.001381 -0.011091 -0.004822
3.95556 11.55462 11.15024 -0.059365 0.018745 -0.014384
6.15493 10.95063 7.75631 -0.010790 -0.003210 -0.009827
7.08327 13.21585 7.78589 0.003176 0.008786 -0.021848
7.28037 13.13460 9.62737 0.008479 0.016183 0.024728
5.95828 7.18997 10.75676 0.004176 0.015280 -0.001385
4.86726 8.31467 11.62347 -0.001905 -0.004388 0.005394
4.28379 7.43492 10.17675 0.009771 0.004818 -0.006446
9.04156 8.72453 10.69702 -0.005470 -0.003299 -0.011765
8.92316 10.00046 9.44114 0.005694 -0.003978 0.006081
9.69774 10.35907 11.01059 0.008865 -0.004556 0.012483
3.25604 10.70607 11.24725 0.014807 0.008469 -0.005631
3.68401 12.31946 11.89336 0.013058 -0.018764 -0.006466
3.84092 11.99050 10.14184 -0.001171 0.004664 0.020867
5.57716 8.98291 9.75621 0.000074 0.000460 0.000810
7.64824 10.21781 11.10449 -0.001999 0.012834 0.013260
5.29634 11.14599 11.40447 0.031913 0.011348 0.028870
-----------------------------------------------------------------------------------
total drift: -0.013914 -0.002026 -0.006288
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5336619292 eV
energy without entropy= -116.5453963024 energy(sigma->0) = -116.53757339
d Force = 0.9107642E-04[ 0.326E-05, 0.179E-03] d Energy = 0.9228980E-04-0.121E-05
d Force =-0.4338183E+00[-0.433E+00,-0.434E+00] d Ewald =-0.4338182E+00-0.813E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 192( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1468491E-03 (-0.1749780E-02)
number of electron 53.9999986 magnetization -0.0000000
augmentation part 2.4834268 magnetization 0.0000000
free energy = -0.116533813189E+03 energy without entropy= -0.116545550158E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 192( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2249197E-04 (-0.3501797E-04)
number of electron 53.9999986 magnetization -0.0000000
augmentation part 2.4836034 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2057
1.2057
free energy = -0.116533835681E+03 energy without entropy= -0.116545571832E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 192( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1185108E-05 (-0.1358428E-05)
number of electron 53.9999986 magnetization -0.0000000
augmentation part 2.4836034 magnetization 0.0000000
free energy = -0.116533834496E+03 energy without entropy= -0.116545570039E+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 -93.7784 2 -58.4297 3 -58.8477 4 -59.5644 5 -59.5268
6 -59.5358 7 -41.9056 8 -42.0579 9 -42.0247 10 -41.8224
11 -41.8735 12 -41.8487 13 -41.7698 14 -41.8264 15 -41.7714
16 -41.7863 17 -41.7930 18 -41.8099 19 -80.3153 20 -80.2468
21 -80.2538
E-fermi : -6.0343 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
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2 -24.7975 1.00000
3 -24.7721 1.00000
4 -18.7923 1.00000
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12 -11.3989 1.00000
13 -10.8721 1.00000
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17 -10.4219 1.00000
18 -10.2390 1.00000
19 -9.6629 1.00000
20 -8.2854 1.00000
21 -7.7323 1.00000
22 -7.5098 1.00000
23 -6.9218 1.00000
24 -6.8124 1.00000
25 -6.7176 1.00001
26 -6.6182 1.00015
27 -6.2025 0.99985
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31 -0.1420 0.00000
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35 0.2434 0.00000
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47 0.6490 0.00000
48 0.6756 0.00000
49 0.6941 0.00000
50 0.7129 0.00000
51 0.7422 0.00000
52 0.7886 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.7975 1.00000
3 -24.7721 1.00000
4 -18.7923 1.00000
5 -17.1253 1.00000
6 -16.7020 1.00000
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14 -10.8053 1.00000
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27 -6.2025 0.99985
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51 0.7422 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
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pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.011 0.021 -0.001
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total augmentation occupancy for first ion, spin component: 1
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-0.679 0.499 5.209 0.609 0.028 -1.630 -0.309 -0.009
1.210 -0.891 0.609 5.386 0.242 -0.308 -1.686 -0.120
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total augmentation occupancy for first ion, spin component: 2
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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 1179.34841 2152.22033 1296.60596 -1.25898 -209.83392 -233.29391
Hartree 1746.55128 2750.55352 2048.83015 -19.35723 -184.37474 -194.00791
E(xc) -215.74487 -215.48359 -215.61552 0.24147 -0.02372 0.00039
Local -3483.89634 -5471.86579 -3918.75218 20.99471 396.16803 425.37895
n-local -87.97132 -93.85282 -95.57380 -1.93628 -1.60922 -1.87223
augment 13.59604 15.37901 15.67551 0.46988 0.24412 0.45205
Kinetic 844.22211 858.96663 864.80786 0.74719 -0.58774 3.33404
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9505342 -3.1385505 -3.0778682 -0.0992422 -0.0171966 -0.0086246
in kB -0.3939399 -0.4190429 -0.4109409 -0.0132503 -0.0022960 -0.0011515
external PRESSURE = -0.4079746 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
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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
-----------------------------------------------------------------------------------------------
-.105E+02 -.295E+02 0.499E+02 0.105E+02 0.306E+02 -.520E+02 -.144E-02 -.109E+01 0.211E+01 -.147E-02 -.290E-02 0.245E-04
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0.875E+02 0.212E+03 -.725E+02 -.894E+02 -.217E+03 0.763E+02 0.199E+01 0.498E+01 -.379E+01 -.376E-02 0.248E-03 0.933E-03
-.234E+03 0.618E+02 0.249E+02 0.240E+03 -.638E+02 -.274E+02 -.593E+01 0.190E+01 0.243E+01 0.164E-02 0.191E-02 -.212E-02
0.221E+03 -.986E+02 -.311E+02 -.227E+03 0.101E+03 0.302E+02 0.620E+01 -.204E+01 0.872E+00 -.254E-02 -.225E-02 -.244E-02
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0.638E+02 0.573E+02 0.205E+02 -.683E+02 -.599E+02 -.229E+02 0.446E+01 0.257E+01 0.232E+01 -.710E-03 0.401E-03 0.750E-03
-.448E+02 0.723E+02 -.956E+01 0.456E+02 -.777E+02 0.104E+02 -.828E+00 0.545E+01 -.872E+00 0.546E-03 0.280E-03 -.174E-03
-.460E+02 0.107E+00 0.666E+02 0.462E+02 0.897E+00 -.720E+02 -.280E+00 -.101E+01 0.547E+01 0.220E-03 -.249E-03 0.523E-04
-.797E+02 -.256E+02 -.286E+02 0.838E+02 0.285E+02 0.311E+02 -.418E+01 -.285E+01 -.248E+01 -.232E-03 0.899E-03 -.885E-03
0.769E+02 0.329E+02 -.144E+02 -.804E+02 -.371E+02 0.149E+02 0.354E+01 0.425E+01 -.492E+00 -.377E-03 -.376E-03 -.195E-03
0.434E+02 -.581E+02 -.506E+02 -.448E+02 0.620E+02 0.544E+02 0.139E+01 -.392E+01 -.382E+01 -.523E-03 0.139E-03 -.766E-03
0.458E+02 -.440E+02 0.520E+02 -.464E+02 0.463E+02 -.571E+02 0.621E+00 -.223E+01 0.505E+01 -.437E-03 -.123E-02 0.131E-04
0.711E+02 0.148E+03 0.210E+03 -.729E+02 -.147E+03 -.244E+03 0.178E+01 -.544E+00 0.343E+02 -.690E-02 -.162E-01 -.624E-02
-.141E+03 -.170E+02 -.212E+03 0.135E+03 0.253E+02 0.245E+03 0.514E+01 -.824E+01 -.334E+02 -.285E-03 -.604E-02 -.386E-02
0.288E+02 -.112E+03 -.233E+03 -.107E+02 0.116E+03 0.263E+03 -.181E+02 -.441E+01 -.303E+02 -.189E-01 -.850E-02 0.196E-02
-----------------------------------------------------------------------------------------------
0.696E+01 0.658E+01 0.255E+02 0.142E-13 0.426E-13 0.171E-12 -.693E+01 -.655E+01 -.255E+02 -.277E-01 -.389E-01 -.102E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24034 10.40587 10.27411 0.008439 -0.018914 -0.027679
6.45352 11.39521 8.71234 0.000397 -0.004937 0.000037
6.96163 12.63700 8.70566 -0.009130 -0.003804 -0.023339
5.15463 7.93361 10.62881 0.009458 -0.002113 -0.000579
8.88187 9.80148 10.52639 0.001342 -0.012376 -0.002651
3.95535 11.55480 11.15054 -0.040440 0.020318 -0.006582
6.15442 10.95046 7.75605 -0.008508 0.001059 -0.000160
7.08323 13.21550 7.78450 -0.000753 -0.001241 -0.006999
7.28025 13.13506 9.62649 0.003650 0.009924 0.014760
5.95879 7.19058 10.75676 0.009603 0.011090 -0.001832
4.86730 8.31438 11.62285 -0.005695 -0.001103 0.015865
4.28482 7.43476 10.17625 0.003733 0.001839 -0.009963
9.04076 8.72384 10.69704 -0.007337 0.000313 -0.014963
8.92328 10.00098 9.44161 0.006255 -0.006543 0.007516
9.69816 10.35761 11.01147 0.003765 -0.005080 0.011023
3.25640 10.70603 11.24709 0.011882 0.003618 -0.005676
3.68404 12.31883 11.89458 0.012221 -0.019371 -0.008406
3.84064 11.99151 10.14260 -0.000573 0.004678 0.019798
5.57726 8.98345 9.75659 -0.004740 -0.010320 -0.006114
7.64821 10.21797 11.10475 -0.003642 0.012861 0.011849
5.29691 11.14643 11.40451 0.010072 0.020103 0.034094
-----------------------------------------------------------------------------------
total drift: -0.007322 -0.000020 -0.003646
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5338344963 eV
energy without entropy= -116.5455700385 energy(sigma->0) = -116.53774634
d Force = 0.1695376E-03[ 0.111E-03, 0.228E-03] d Energy = 0.1725671E-03-0.303E-05
d Force =-0.1362275E+00[-0.136E+00,-0.136E+00] d Ewald =-0.1362275E+00-0.133E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000173 1 .order -0.000170 -0.000228 -0.000111
(g-gl).g = 0.946E-03 g.g = 0.994E-03 gl.gl = 0.715E-03
g(Force) = 0.994E-03 g(Stress)= 0.000E+00 ortho = 0.718E-05
gamma = 1.32264
trial = 0.22772
opt step = 0.44156 (harmonic = 0.44156) maximal distance =0.00235449
next E = -116.533883 (d E = -0.00022)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 193( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2696155E-04 (-0.1528206E-02)
number of electron 53.9999987 magnetization -0.0000000
augmentation part 2.4835477 magnetization -0.0000000
free energy = -0.116533862643E+03 energy without entropy= -0.116545600784E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 193( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1941161E-04 (-0.2967039E-04)
number of electron 53.9999987 magnetization -0.0000000
augmentation part 2.4836977 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1863
1.1863
free energy = -0.116533882055E+03 energy without entropy= -0.116545619864E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 193( 3) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2316120E-05 (-0.8478638E-06)
number of electron 53.9999987 magnetization -0.0000000
augmentation part 2.4836977 magnetization 0.0000000
free energy = -0.116533879738E+03 energy without entropy= -0.116545617117E+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 -93.7770 2 -58.4273 3 -58.8451 4 -59.5649 5 -59.5264
6 -59.5372 7 -41.9005 8 -42.0507 9 -42.0188 10 -41.8252
11 -41.8774 12 -41.8516 13 -41.7681 14 -41.8255 15 -41.7696
16 -41.7908 17 -41.7947 18 -41.8127 19 -80.3187 20 -80.2452
21 -80.2533
E-fermi : -6.0353 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 -25.4585 1.00000
2 -24.7995 1.00000
3 -24.7703 1.00000
4 -18.7931 1.00000
5 -17.1265 1.00000
6 -16.7052 1.00000
7 -16.4209 1.00000
8 -14.1577 1.00000
9 -12.9172 1.00000
10 -11.8384 1.00000
11 -11.5772 1.00000
12 -11.3969 1.00000
13 -10.8734 1.00000
14 -10.8066 1.00000
15 -10.6726 1.00000
16 -10.4972 1.00000
17 -10.4240 1.00000
18 -10.2378 1.00000
19 -9.6627 1.00000
20 -8.2821 1.00000
21 -7.7333 1.00000
22 -7.5110 1.00000
23 -6.9228 1.00000
24 -6.8118 1.00000
25 -6.7184 1.00001
26 -6.6186 1.00015
27 -6.2035 0.99984
28 -1.6242 -0.00000
29 -0.5362 0.00000
30 -0.1879 0.00000
31 -0.1423 0.00000
32 0.0491 0.00000
33 0.0958 0.00000
34 0.1055 0.00000
35 0.2443 0.00000
36 0.2935 0.00000
37 0.3010 0.00000
38 0.3580 0.00000
39 0.4535 0.00000
40 0.4619 0.00000
41 0.4666 0.00000
42 0.4789 0.00000
43 0.5017 0.00000
44 0.5180 0.00000
45 0.5544 0.00000
46 0.5947 0.00000
47 0.6459 0.00000
48 0.6740 0.00000
49 0.6982 0.00000
50 0.7148 0.00000
51 0.7408 0.00000
52 0.7898 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4585 1.00000
2 -24.7995 1.00000
3 -24.7703 1.00000
4 -18.7931 1.00000
5 -17.1265 1.00000
6 -16.7052 1.00000
7 -16.4209 1.00000
8 -14.1577 1.00000
9 -12.9172 1.00000
10 -11.8384 1.00000
11 -11.5772 1.00000
12 -11.3969 1.00000
13 -10.8734 1.00000
14 -10.8066 1.00000
15 -10.6726 1.00000
16 -10.4972 1.00000
17 -10.4240 1.00000
18 -10.2378 1.00000
19 -9.6627 1.00000
20 -8.2821 1.00000
21 -7.7333 1.00000
22 -7.5110 1.00000
23 -6.9228 1.00000
24 -6.8118 1.00000
25 -6.7184 1.00001
26 -6.6186 1.00015
27 -6.2035 0.99984
28 -1.6242 -0.00000
29 -0.5362 0.00000
30 -0.1879 0.00000
31 -0.1423 0.00000
32 0.0491 0.00000
33 0.0958 0.00000
34 0.1055 0.00000
35 0.2443 0.00000
36 0.2935 0.00000
37 0.3010 0.00000
38 0.3580 0.00000
39 0.4535 0.00000
40 0.4619 0.00000
41 0.4666 0.00000
42 0.4789 0.00000
43 0.5017 0.00000
44 0.5180 0.00000
45 0.5544 0.00000
46 0.5947 0.00000
47 0.6459 0.00000
48 0.6740 0.00000
49 0.6982 0.00000
50 0.7148 0.00000
51 0.7408 0.00000
52 0.7898 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.012 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.001
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.001 8.124
-0.008 -0.012 8.122 0.004 -0.000 15.162 0.008 -0.001
0.015 0.021 0.004 8.123 0.001 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.001 8.124 -0.001 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.012 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.001
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.001 8.124
-0.008 -0.012 8.122 0.004 -0.000 15.162 0.008 -0.001
0.015 0.021 0.004 8.123 0.001 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.001 8.124 -0.001 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.595 -5.981 -0.683 1.212 -0.139 0.293 -0.511 0.061
-5.981 3.273 0.502 -0.893 0.099 -0.199 0.345 -0.041
-0.683 0.502 5.216 0.615 0.029 -1.633 -0.311 -0.009
1.212 -0.893 0.615 5.386 0.241 -0.311 -1.686 -0.119
-0.139 0.099 0.029 0.241 5.590 -0.010 -0.120 -1.802
0.293 -0.199 -1.633 -0.311 -0.010 0.535 0.135 0.002
-0.511 0.345 -0.311 -1.686 -0.120 0.135 0.550 0.051
0.061 -0.041 -0.009 -0.119 -1.802 0.002 0.051 0.607
total augmentation occupancy for first ion, spin component: 2
0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1179.06261 2152.57600 1296.66363 -1.34247 -209.69341 -233.20743
Hartree 1746.39307 2750.62299 2049.04178 -19.54366 -184.37409 -193.88869
E(xc) -215.74818 -215.48646 -215.61831 0.24187 -0.02440 0.00062
Local -3483.47051 -5472.22388 -3919.06499 21.29965 396.04347 425.16549
n-local -87.97380 -93.84255 -95.58332 -1.93565 -1.59714 -1.87042
augment 13.59621 15.37667 15.67684 0.46966 0.24262 0.45163
Kinetic 844.24710 858.96090 864.83489 0.74111 -0.59014 3.31957
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9493374 -3.0721826 -3.1053479 -0.0694952 0.0069144 -0.0292413
in kB -0.3937801 -0.4101818 -0.4146098 -0.0092786 0.0009232 -0.0039042
external PRESSURE = -0.4061906 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 -.296E+02 0.499E+02 0.106E+02 0.306E+02 -.520E+02 0.311E-01 -.107E+01 0.209E+01 -.223E-02 -.295E-02 0.277E-03
0.165E+02 -.526E+01 0.145E+03 -.173E+02 0.279E+01 -.143E+03 0.743E+00 0.242E+01 -.209E+01 0.850E-03 -.759E-02 0.351E-02
-.659E+02 -.187E+03 0.846E+02 0.661E+02 0.188E+03 -.848E+02 -.166E+00 -.387E+00 0.132E+00 0.445E-02 0.309E-02 0.500E-02
0.875E+02 0.212E+03 -.724E+02 -.894E+02 -.217E+03 0.762E+02 0.199E+01 0.499E+01 -.379E+01 -.424E-02 -.692E-03 0.121E-02
-.234E+03 0.619E+02 0.249E+02 0.240E+03 -.638E+02 -.274E+02 -.593E+01 0.190E+01 0.243E+01 0.133E-02 0.112E-02 -.224E-02
0.221E+03 -.985E+02 -.312E+02 -.227E+03 0.101E+03 0.303E+02 0.621E+01 -.204E+01 0.873E+00 -.272E-02 -.247E-02 -.234E-02
0.170E+02 0.170E+02 0.818E+02 -.185E+02 -.193E+02 -.867E+02 0.153E+01 0.229E+01 0.486E+01 0.845E-04 -.112E-02 0.261E-03
-.138E+02 -.515E+02 0.610E+02 0.144E+02 0.545E+02 -.658E+02 -.626E+00 -.298E+01 0.477E+01 0.472E-03 0.639E-03 0.107E-02
-.292E+02 -.614E+02 -.331E+02 0.309E+02 0.640E+02 0.378E+02 -.166E+01 -.259E+01 -.480E+01 0.200E-03 -.386E-03 0.628E-03
-.343E+02 0.763E+02 -.152E+02 0.384E+02 -.801E+02 0.158E+02 -.406E+01 0.378E+01 -.658E+00 -.973E-03 -.492E-03 0.224E-03
0.337E+02 0.189E+02 -.715E+02 -.352E+02 -.171E+02 0.766E+02 0.147E+01 -.188E+01 -.507E+01 -.728E-03 -.304E-04 0.217E-03
0.638E+02 0.574E+02 0.206E+02 -.683E+02 -.600E+02 -.229E+02 0.446E+01 0.257E+01 0.232E+01 -.776E-03 0.299E-03 0.734E-03
-.448E+02 0.723E+02 -.954E+01 0.456E+02 -.777E+02 0.104E+02 -.825E+00 0.545E+01 -.871E+00 0.438E-03 0.909E-04 -.217E-03
-.460E+02 0.595E-01 0.666E+02 0.463E+02 0.947E+00 -.720E+02 -.281E+00 -.102E+01 0.547E+01 0.174E-03 -.380E-03 -.254E-04
-.797E+02 -.256E+02 -.287E+02 0.838E+02 0.284E+02 0.312E+02 -.419E+01 -.284E+01 -.249E+01 -.182E-03 0.739E-03 -.842E-03
0.769E+02 0.329E+02 -.143E+02 -.804E+02 -.371E+02 0.148E+02 0.354E+01 0.425E+01 -.491E+00 -.411E-03 -.355E-03 -.240E-03
0.434E+02 -.580E+02 -.507E+02 -.448E+02 0.619E+02 0.545E+02 0.139E+01 -.392E+01 -.382E+01 -.623E-03 -.175E-05 -.828E-03
0.458E+02 -.441E+02 0.520E+02 -.464E+02 0.463E+02 -.570E+02 0.622E+00 -.223E+01 0.505E+01 -.580E-03 -.126E-02 0.128E-03
0.712E+02 0.148E+03 0.210E+03 -.730E+02 -.147E+03 -.244E+03 0.179E+01 -.551E+00 0.343E+02 -.739E-02 -.160E-01 -.595E-02
-.141E+03 -.171E+02 -.212E+03 0.135E+03 0.254E+02 0.245E+03 0.515E+01 -.826E+01 -.334E+02 -.905E-03 -.661E-02 -.351E-02
0.289E+02 -.112E+03 -.233E+03 -.108E+02 0.117E+03 0.263E+03 -.181E+02 -.445E+01 -.303E+02 -.195E-01 -.879E-02 0.249E-02
-----------------------------------------------------------------------------------------------
0.689E+01 0.662E+01 0.255E+02 -.711E-13 0.426E-13 0.000E+00 -.687E+01 -.657E+01 -.255E+02 -.333E-01 -.432E-01 -.439E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24003 10.40581 10.27443 0.026719 0.001360 -0.035777
6.45308 11.39573 8.71217 -0.019411 -0.058179 -0.002268
6.96099 12.63667 8.70494 0.016412 0.053552 -0.026754
5.15503 7.93374 10.62856 0.010309 -0.002525 -0.003148
8.88170 9.80110 10.52670 0.004077 -0.013274 -0.000354
3.95515 11.55496 11.15081 -0.022743 0.021905 -0.000164
6.15395 10.95029 7.75581 -0.005967 0.005136 0.009177
7.08320 13.21517 7.78320 -0.004014 -0.010649 0.007104
7.28014 13.13549 9.62567 -0.000697 0.003762 0.004847
5.95927 7.19116 10.75677 0.015347 0.006824 -0.002161
4.86734 8.31411 11.62227 -0.009070 0.001963 0.025841
4.28579 7.43461 10.17577 -0.001920 -0.001208 -0.013416
9.04001 8.72320 10.69707 -0.008652 0.003487 -0.017971
8.92339 10.00147 9.44205 0.007098 -0.008906 0.008716
9.69856 10.35624 11.01229 -0.000748 -0.005619 0.009494
3.25674 10.70600 11.24694 0.008835 -0.001401 -0.005729
3.68406 12.31823 11.89572 0.011403 -0.019420 -0.009838
3.84038 11.99246 10.14331 -0.000061 0.004792 0.018188
5.57737 8.98395 9.75695 -0.009266 -0.021448 -0.014673
7.64818 10.21812 11.10500 -0.004650 0.012242 0.009649
5.29744 11.14684 11.40456 -0.013000 0.027606 0.039235
-----------------------------------------------------------------------------------
total drift: -0.008004 0.002927 -0.001465
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5338797385 eV
energy without entropy= -116.5456171167 energy(sigma->0) = -116.53779220
d Force = 0.4862128E-04[-0.664E-05, 0.104E-03] d Energy = 0.4524215E-04 0.338E-05
d Force =-0.1275501E+00[-0.127E+00,-0.128E+00] d Ewald =-0.1275501E+00-0.109E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 194( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1363851E-03 (-0.2657388E-02)
number of electron 53.9999987 magnetization -0.0000000
augmentation part 2.4834058 magnetization -0.0000000
free energy = -0.116534018440E+03 energy without entropy= -0.116545756228E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 194( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3427550E-04 (-0.4989742E-04)
number of electron 53.9999987 magnetization -0.0000000
augmentation part 2.4833905 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1194
1.1194
free energy = -0.116534052715E+03 energy without entropy= -0.116545791428E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 194( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3355581E-05 (-0.1688173E-05)
number of electron 53.9999987 magnetization -0.0000000
augmentation part 2.4833905 magnetization -0.0000000
free energy = -0.116534049360E+03 energy without entropy= -0.116545787423E+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 -93.7763 2 -58.4269 3 -58.8456 4 -59.5654 5 -59.5260
6 -59.5358 7 -41.9005 8 -42.0532 9 -42.0132 10 -41.8286
11 -41.8775 12 -41.8526 13 -41.7696 14 -41.8256 15 -41.7670
16 -41.7951 17 -41.8013 18 -41.8180 19 -80.3218 20 -80.2444
21 -80.2484
E-fermi : -6.0354 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 -25.4563 1.00000
2 -24.8017 1.00000
3 -24.7634 1.00000
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7 -16.4216 1.00000
8 -14.1576 1.00000
9 -12.9155 1.00000
10 -11.8400 1.00000
11 -11.5741 1.00000
12 -11.3952 1.00000
13 -10.8737 1.00000
14 -10.8080 1.00000
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16 -10.4982 1.00000
17 -10.4251 1.00000
18 -10.2344 1.00000
19 -9.6594 1.00000
20 -8.2840 1.00000
21 -7.7339 1.00000
22 -7.5123 1.00000
23 -6.9206 1.00000
24 -6.8125 1.00000
25 -6.7189 1.00001
26 -6.6185 1.00015
27 -6.2036 0.99984
28 -1.6261 -0.00000
29 -0.5369 0.00000
30 -0.1890 0.00000
31 -0.1430 0.00000
32 0.0473 0.00000
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34 0.1049 0.00000
35 0.2441 0.00000
36 0.2938 0.00000
37 0.2977 0.00000
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41 0.4654 0.00000
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43 0.5013 0.00000
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45 0.5537 0.00000
46 0.5933 0.00000
47 0.6461 0.00000
48 0.6679 0.00000
49 0.6975 0.00000
50 0.7161 0.00000
51 0.7401 0.00000
52 0.7901 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 -24.8017 1.00000
3 -24.7634 1.00000
4 -18.7890 1.00000
5 -17.1265 1.00000
6 -16.7071 1.00000
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8 -14.1576 1.00000
9 -12.9155 1.00000
10 -11.8400 1.00000
11 -11.5741 1.00000
12 -11.3952 1.00000
13 -10.8737 1.00000
14 -10.8080 1.00000
15 -10.6713 1.00000
16 -10.4982 1.00000
17 -10.4251 1.00000
18 -10.2344 1.00000
19 -9.6594 1.00000
20 -8.2840 1.00000
21 -7.7339 1.00000
22 -7.5123 1.00000
23 -6.9206 1.00000
24 -6.8125 1.00000
25 -6.7189 1.00001
26 -6.6185 1.00015
27 -6.2036 0.99984
28 -1.6261 -0.00000
29 -0.5369 0.00000
30 -0.1890 0.00000
31 -0.1430 0.00000
32 0.0473 0.00000
33 0.0981 0.00000
34 0.1049 0.00000
35 0.2441 0.00000
36 0.2938 0.00000
37 0.2977 0.00000
38 0.3568 0.00000
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42 0.4776 0.00000
43 0.5013 0.00000
44 0.5176 0.00000
45 0.5537 0.00000
46 0.5933 0.00000
47 0.6461 0.00000
48 0.6679 0.00000
49 0.6975 0.00000
50 0.7161 0.00000
51 0.7401 0.00000
52 0.7901 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.012 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.012 8.122 0.004 -0.000 15.162 0.008 -0.001
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.001 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.012 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.012 8.122 0.004 -0.000 15.162 0.008 -0.001
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.001 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.593 -5.979 -0.689 1.207 -0.139 0.295 -0.509 0.061
-5.979 3.272 0.505 -0.889 0.098 -0.200 0.344 -0.041
-0.689 0.505 5.219 0.616 0.033 -1.634 -0.311 -0.011
1.207 -0.889 0.616 5.385 0.245 -0.311 -1.686 -0.121
-0.139 0.098 0.033 0.245 5.586 -0.011 -0.121 -1.800
0.295 -0.200 -1.634 -0.311 -0.011 0.536 0.135 0.003
-0.509 0.344 -0.311 -1.686 -0.121 0.135 0.550 0.051
0.061 -0.041 -0.011 -0.121 -1.800 0.003 0.051 0.607
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000
------------------------ 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 1178.22587 2152.56148 1297.08701 -1.50827 -209.64149 -232.86989
Hartree 1745.90463 2750.46940 2049.28494 -19.80551 -184.25897 -193.68430
E(xc) -215.74606 -215.48388 -215.61485 0.24198 -0.02461 0.00058
Local -3482.19716 -5472.03477 -3919.70794 21.73893 395.85927 424.63309
n-local -87.97546 -93.83370 -95.58256 -1.93286 -1.59584 -1.85952
augment 13.59671 15.37480 15.67511 0.46973 0.24178 0.44957
Kinetic 844.26274 858.93709 864.79888 0.73690 -0.58248 3.29026
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9845922 -3.0654310 -3.1152587 -0.0591027 -0.0023367 -0.0402281
in kB -0.3984872 -0.4092803 -0.4159331 -0.0078911 -0.0003120 -0.0053710
external PRESSURE = -0.4079002 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 -.296E+02 0.499E+02 0.106E+02 0.307E+02 -.520E+02 0.295E-01 -.105E+01 0.210E+01 -.110E-02 -.346E-02 -.290E-02
0.165E+02 -.533E+01 0.145E+03 -.173E+02 0.287E+01 -.143E+03 0.748E+00 0.243E+01 -.210E+01 0.541E-02 -.125E-02 0.329E-02
-.658E+02 -.187E+03 0.846E+02 0.660E+02 0.188E+03 -.848E+02 -.166E+00 -.395E+00 0.142E+00 0.282E-02 -.532E-02 0.720E-02
0.874E+02 0.213E+03 -.725E+02 -.894E+02 -.218E+03 0.762E+02 0.198E+01 0.499E+01 -.378E+01 -.511E-02 -.653E-03 0.108E-02
-.234E+03 0.619E+02 0.249E+02 0.240E+03 -.639E+02 -.273E+02 -.592E+01 0.191E+01 0.244E+01 0.173E-02 0.261E-02 -.410E-02
0.221E+03 -.984E+02 -.311E+02 -.227E+03 0.100E+03 0.303E+02 0.621E+01 -.204E+01 0.875E+00 -.220E-02 -.440E-02 -.606E-02
0.170E+02 0.170E+02 0.818E+02 -.185E+02 -.193E+02 -.867E+02 0.153E+01 0.229E+01 0.486E+01 0.617E-03 -.750E-03 0.165E-03
-.138E+02 -.515E+02 0.610E+02 0.144E+02 0.545E+02 -.658E+02 -.629E+00 -.298E+01 0.478E+01 0.576E-03 0.575E-03 0.756E-03
-.292E+02 -.614E+02 -.330E+02 0.309E+02 0.640E+02 0.378E+02 -.166E+01 -.259E+01 -.479E+01 0.265E-03 -.110E-02 0.390E-03
-.343E+02 0.763E+02 -.152E+02 0.384E+02 -.801E+02 0.158E+02 -.407E+01 0.378E+01 -.660E+00 -.104E-02 -.659E-03 0.409E-04
0.337E+02 0.190E+02 -.715E+02 -.352E+02 -.171E+02 0.766E+02 0.148E+01 -.188E+01 -.507E+01 -.618E-03 -.471E-03 -.569E-03
0.638E+02 0.574E+02 0.206E+02 -.682E+02 -.600E+02 -.229E+02 0.446E+01 0.257E+01 0.232E+01 -.746E-03 0.415E-03 0.832E-03
-.447E+02 0.723E+02 -.951E+01 0.455E+02 -.777E+02 0.104E+02 -.821E+00 0.545E+01 -.868E+00 0.704E-03 0.958E-04 -.427E-03
-.460E+02 -.135E-02 0.665E+02 0.463E+02 0.101E+01 -.720E+02 -.283E+00 -.102E+01 0.547E+01 0.118E-04 -.219E-03 -.294E-03
-.797E+02 -.255E+02 -.287E+02 0.838E+02 0.283E+02 0.312E+02 -.418E+01 -.283E+01 -.249E+01 -.287E-03 0.920E-03 -.149E-02
0.768E+02 0.329E+02 -.143E+02 -.804E+02 -.372E+02 0.148E+02 0.354E+01 0.426E+01 -.489E+00 -.102E-02 -.105E-02 -.576E-03
0.434E+02 -.580E+02 -.508E+02 -.448E+02 0.619E+02 0.546E+02 0.139E+01 -.392E+01 -.383E+01 -.120E-02 0.109E-02 -.391E-03
0.458E+02 -.441E+02 0.520E+02 -.464E+02 0.464E+02 -.570E+02 0.621E+00 -.224E+01 0.506E+01 -.419E-03 -.125E-02 -.142E-02
0.712E+02 0.148E+03 0.210E+03 -.730E+02 -.147E+03 -.244E+03 0.181E+01 -.568E+00 0.343E+02 -.174E-02 -.106E-01 -.634E-02
-.141E+03 -.172E+02 -.212E+03 0.135E+03 0.256E+02 0.245E+03 0.514E+01 -.830E+01 -.334E+02 0.357E-02 -.118E-01 -.116E-01
0.289E+02 -.112E+03 -.233E+03 -.108E+02 0.117E+03 0.263E+03 -.181E+02 -.449E+01 -.303E+02 -.124E-01 -.216E-01 -.184E-01
-----------------------------------------------------------------------------------------------
0.686E+01 0.667E+01 0.255E+02 -.355E-13 0.568E-13 -.114E-12 -.685E+01 -.661E+01 -.255E+02 -.122E-01 -.589E-01 -.408E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24002 10.40577 10.27434 0.023821 0.021192 -0.020125
6.45231 11.39559 8.71195 -0.006738 -0.033144 -0.004409
6.96045 12.63698 8.70376 0.013245 0.033384 -0.005215
5.15565 7.93386 10.62823 0.000939 -0.002880 0.003470
8.88156 9.80049 10.52706 0.004817 -0.002992 0.006333
3.95462 11.55544 11.15113 0.011009 0.005073 0.007405
6.15331 10.95015 7.75564 -0.007431 0.002017 0.007443
7.08311 13.21465 7.78177 -0.005248 -0.007639 0.003898
7.28000 13.13604 9.62476 -0.004931 -0.001071 -0.008673
5.96004 7.19192 10.75675 0.021976 0.000620 -0.001707
4.86727 8.31381 11.62192 -0.009410 0.002209 0.026437
4.28691 7.43442 10.17504 -0.004490 -0.004090 -0.013838
9.03901 8.72249 10.69686 -0.009890 0.000361 -0.018701
8.92361 10.00193 9.44268 0.007638 -0.010116 0.007490
9.69902 10.35456 11.01339 -0.007003 -0.007992 0.006677
3.25726 10.70594 11.24669 0.002982 -0.005837 -0.006019
3.68424 12.31727 11.89693 0.003296 -0.007857 -0.002012
3.84007 11.99363 10.14439 -0.001091 0.009098 0.008547
5.57736 8.98425 9.75717 -0.008571 -0.021600 -0.022181
7.64808 10.21846 11.10541 0.000399 0.008409 0.002719
5.29789 11.14768 11.40512 -0.025318 0.022856 0.022462
-----------------------------------------------------------------------------------
total drift: -0.007708 0.000748 -0.001690
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5340493596 eV
energy without entropy= -116.5457874228 energy(sigma->0) = -116.53796205
d Force = 0.1729875E-03[ 0.121E-03, 0.225E-03] d Energy = 0.1696211E-03 0.337E-05
d Force = 0.4278747E+00[ 0.428E+00, 0.427E+00] d Ewald = 0.4278746E+00 0.275E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000170 1 .order -0.000173 -0.000225 -0.000121
(g-gl).g = 0.923E-03 g.g = 0.860E-03 gl.gl = 0.994E-03
g(Force) = 0.860E-03 g(Stress)= 0.000E+00 ortho =-0.311E-04
gamma = 0.92900
trial = 0.27049
opt step = 0.58706 (harmonic = 0.58706) maximal distance =0.00262941
next E = -116.534124 (d E = -0.00024)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 195( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2333188E-04 (-0.3626145E-02)
number of electron 53.9999988 magnetization -0.0000000
augmentation part 2.4831257 magnetization -0.0000000
free energy = -0.116534076047E+03 energy without entropy= -0.116545814685E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 195( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4484605E-04 (-0.6631635E-04)
number of electron 53.9999988 magnetization 0.0000000
augmentation part 2.4830983 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1487
1.1487
free energy = -0.116534120893E+03 energy without entropy= -0.116545860949E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 195( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.4053074E-05 (-0.2161474E-05)
number of electron 53.9999988 magnetization 0.0000000
augmentation part 2.4830983 magnetization -0.0000000
free energy = -0.116534116840E+03 energy without entropy= -0.116545856266E+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 -93.7759 2 -58.4272 3 -58.8468 4 -59.5657 5 -59.5261
6 -59.5334 7 -41.9008 8 -42.0562 9 -42.0077 10 -41.8322
11 -41.8772 12 -41.8537 13 -41.7715 14 -41.8263 15 -41.7646
16 -41.7992 17 -41.8074 18 -41.8234 19 -80.3256 20 -80.2435
21 -80.2420
E-fermi : -6.0354 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 -25.4537 1.00000
2 -24.8042 1.00000
3 -24.7548 1.00000
4 -18.7853 1.00000
5 -17.1264 1.00000
6 -16.7092 1.00000
7 -16.4222 1.00000
8 -14.1576 1.00000
9 -12.9134 1.00000
10 -11.8417 1.00000
11 -11.5702 1.00000
12 -11.3935 1.00000
13 -10.8739 1.00000
14 -10.8097 1.00000
15 -10.6696 1.00000
16 -10.4994 1.00000
17 -10.4258 1.00000
18 -10.2301 1.00000
19 -9.6562 1.00000
20 -8.2862 1.00000
21 -7.7346 1.00000
22 -7.5137 1.00000
23 -6.9184 1.00000
24 -6.8130 1.00000
25 -6.7194 1.00001
26 -6.6180 1.00015
27 -6.2036 0.99984
28 -1.6287 -0.00000
29 -0.5375 0.00000
30 -0.1895 0.00000
31 -0.1443 0.00000
32 0.0462 0.00000
33 0.0999 0.00000
34 0.1053 0.00000
35 0.2441 0.00000
36 0.2954 0.00000
37 0.2967 0.00000
38 0.3566 0.00000
39 0.4558 0.00000
40 0.4622 0.00000
41 0.4667 0.00000
42 0.4777 0.00000
43 0.5007 0.00000
44 0.5181 0.00000
45 0.5550 0.00000
46 0.5932 0.00000
47 0.6486 0.00000
48 0.6656 0.00000
49 0.6970 0.00000
50 0.7186 0.00000
51 0.7425 0.00000
52 0.7906 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4537 1.00000
2 -24.8042 1.00000
3 -24.7548 1.00000
4 -18.7853 1.00000
5 -17.1264 1.00000
6 -16.7092 1.00000
7 -16.4222 1.00000
8 -14.1576 1.00000
9 -12.9134 1.00000
10 -11.8417 1.00000
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12 -11.3935 1.00000
13 -10.8739 1.00000
14 -10.8097 1.00000
15 -10.6696 1.00000
16 -10.4994 1.00000
17 -10.4258 1.00000
18 -10.2301 1.00000
19 -9.6562 1.00000
20 -8.2862 1.00000
21 -7.7346 1.00000
22 -7.5137 1.00000
23 -6.9184 1.00000
24 -6.8130 1.00000
25 -6.7194 1.00001
26 -6.6180 1.00015
27 -6.2036 0.99984
28 -1.6287 -0.00000
29 -0.5375 0.00000
30 -0.1895 0.00000
31 -0.1443 0.00000
32 0.0462 0.00000
33 0.0999 0.00000
34 0.1053 0.00000
35 0.2441 0.00000
36 0.2954 0.00000
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41 0.4667 0.00000
42 0.4777 0.00000
43 0.5007 0.00000
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45 0.5551 0.00000
46 0.5932 0.00000
47 0.6486 0.00000
48 0.6656 0.00000
49 0.6970 0.00000
50 0.7186 0.00000
51 0.7425 0.00000
52 0.7906 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.012 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.012 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.012 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.012 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.588 -5.976 -0.695 1.200 -0.137 0.297 -0.506 0.060
-5.976 3.270 0.509 -0.885 0.098 -0.201 0.343 -0.040
-0.695 0.509 5.222 0.616 0.037 -1.636 -0.311 -0.013
1.200 -0.885 0.616 5.382 0.250 -0.311 -1.685 -0.123
-0.137 0.098 0.037 0.250 5.580 -0.013 -0.123 -1.798
0.297 -0.201 -1.636 -0.311 -0.013 0.536 0.135 0.004
-0.506 0.343 -0.311 -1.685 -0.123 0.135 0.549 0.052
0.060 -0.040 -0.013 -0.123 -1.798 0.004 0.052 0.606
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
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0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
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0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1177.24605 2152.54477 1297.58171 -1.70242 -209.58063 -232.47436
Hartree 1745.33259 2750.29637 2049.57318 -20.10797 -184.12798 -193.44493
E(xc) -215.74383 -215.48110 -215.61100 0.24209 -0.02492 0.00055
Local -3480.70395 -5471.82226 -3920.45785 22.24692 395.64561 424.01062
n-local -87.97727 -93.82055 -95.58208 -1.93000 -1.59494 -1.84591
augment 13.59714 15.37238 15.67299 0.46983 0.24075 0.44724
Kinetic 844.28451 858.90868 864.76157 0.73000 -0.57437 3.25650
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0206286 -3.0575587 -3.1173324 -0.0515590 -0.0164759 -0.0502721
in kB -0.4032986 -0.4082293 -0.4162099 -0.0068839 -0.0021998 -0.0067121
external PRESSURE = -0.4092459 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 -.297E+02 0.499E+02 0.106E+02 0.308E+02 -.520E+02 0.288E-01 -.102E+01 0.211E+01 -.673E-03 -.404E-02 -.426E-02
0.166E+02 -.541E+01 0.145E+03 -.173E+02 0.297E+01 -.143E+03 0.755E+00 0.244E+01 -.210E+01 0.625E-02 -.225E-02 0.290E-02
-.657E+02 -.187E+03 0.847E+02 0.659E+02 0.187E+03 -.848E+02 -.165E+00 -.404E+00 0.155E+00 0.389E-02 -.513E-02 0.749E-02
0.874E+02 0.213E+03 -.725E+02 -.894E+02 -.218E+03 0.763E+02 0.198E+01 0.500E+01 -.378E+01 -.540E-02 -.948E-03 0.559E-03
-.234E+03 0.620E+02 0.249E+02 0.240E+03 -.639E+02 -.273E+02 -.592E+01 0.192E+01 0.244E+01 0.265E-02 0.276E-02 -.541E-02
0.221E+03 -.982E+02 -.311E+02 -.227E+03 0.100E+03 0.302E+02 0.621E+01 -.205E+01 0.877E+00 -.234E-02 -.494E-02 -.749E-02
0.170E+02 0.170E+02 0.818E+02 -.185E+02 -.193E+02 -.867E+02 0.153E+01 0.229E+01 0.486E+01 0.774E-03 -.882E-03 0.663E-04
-.138E+02 -.514E+02 0.611E+02 0.145E+02 0.544E+02 -.658E+02 -.633E+00 -.297E+01 0.478E+01 0.731E-03 0.737E-03 0.773E-03
-.292E+02 -.614E+02 -.330E+02 0.309E+02 0.639E+02 0.377E+02 -.166E+01 -.259E+01 -.478E+01 0.436E-03 -.116E-02 0.306E-03
-.344E+02 0.763E+02 -.152E+02 0.385E+02 -.801E+02 0.159E+02 -.407E+01 0.378E+01 -.663E+00 -.109E-02 -.796E-03 -.666E-04
0.338E+02 0.190E+02 -.715E+02 -.353E+02 -.171E+02 0.765E+02 0.148E+01 -.188E+01 -.507E+01 -.649E-03 -.633E-03 -.730E-03
0.638E+02 0.575E+02 0.206E+02 -.682E+02 -.600E+02 -.230E+02 0.446E+01 0.258E+01 0.232E+01 -.818E-03 0.439E-03 0.841E-03
-.447E+02 0.723E+02 -.947E+01 0.455E+02 -.778E+02 0.103E+02 -.817E+00 0.545E+01 -.866E+00 0.910E-03 0.131E-03 -.617E-03
-.460E+02 -.723E-01 0.665E+02 0.463E+02 0.109E+01 -.720E+02 -.285E+00 -.103E+01 0.547E+01 0.672E-04 -.279E-03 -.430E-03
-.797E+02 -.254E+02 -.287E+02 0.838E+02 0.282E+02 0.312E+02 -.418E+01 -.282E+01 -.249E+01 -.266E-03 0.103E-02 -.186E-02
0.768E+02 0.330E+02 -.143E+02 -.803E+02 -.373E+02 0.148E+02 0.354E+01 0.427E+01 -.486E+00 -.116E-02 -.115E-02 -.782E-03
0.434E+02 -.580E+02 -.509E+02 -.448E+02 0.619E+02 0.547E+02 0.139E+01 -.392E+01 -.385E+01 -.137E-02 0.126E-02 -.600E-03
0.457E+02 -.442E+02 0.520E+02 -.464E+02 0.464E+02 -.570E+02 0.620E+00 -.225E+01 0.506E+01 -.435E-03 -.145E-02 -.175E-02
0.713E+02 0.147E+03 0.210E+03 -.731E+02 -.147E+03 -.244E+03 0.183E+01 -.587E+00 0.343E+02 -.160E-02 -.132E-01 -.867E-02
-.141E+03 -.174E+02 -.212E+03 0.136E+03 0.258E+02 0.245E+03 0.513E+01 -.834E+01 -.334E+02 0.491E-02 -.136E-01 -.143E-01
0.289E+02 -.112E+03 -.233E+03 -.108E+02 0.117E+03 0.263E+03 -.181E+02 -.454E+01 -.303E+02 -.146E-01 -.242E-01 -.210E-01
-----------------------------------------------------------------------------------------------
0.683E+01 0.673E+01 0.255E+02 -.284E-13 0.995E-13 0.568E-13 -.683E+01 -.666E+01 -.255E+02 -.984E-02 -.683E-01 -.550E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24001 10.40571 10.27423 0.019302 0.044466 -0.000484
6.45142 11.39542 8.71169 0.008628 -0.001523 -0.006750
6.95982 12.63734 8.70237 0.008782 0.006423 0.021271
5.15636 7.93400 10.62785 -0.010161 -0.003101 0.010976
8.88139 9.79977 10.52748 0.005650 0.009070 0.014296
3.95400 11.55600 11.15150 0.050617 -0.014448 0.016520
6.15257 10.95000 7.75545 -0.009172 -0.001619 0.005197
7.08300 13.21404 7.78009 -0.006761 -0.004259 -0.000594
7.27984 13.13669 9.62369 -0.010037 -0.007102 -0.024687
5.96094 7.19282 10.75672 0.029669 -0.006715 -0.001322
4.86719 8.31346 11.62151 -0.009537 0.002202 0.026426
4.28822 7.43420 10.17419 -0.007242 -0.007345 -0.014286
9.03785 8.72166 10.69662 -0.011296 -0.003735 -0.019548
8.92388 10.00247 9.44341 0.008371 -0.011724 0.005816
9.69955 10.35260 11.01467 -0.014468 -0.011019 0.003315
3.25786 10.70587 11.24639 -0.004264 -0.011718 -0.006254
3.68446 12.31615 11.89835 -0.006512 0.006394 0.007993
3.83971 11.99501 10.14565 -0.002338 0.014593 -0.003768
5.57736 8.98461 9.75744 -0.007571 -0.021566 -0.031978
7.64797 10.21885 11.10590 0.006524 0.003918 -0.004863
5.29843 11.14866 11.40578 -0.038185 0.018808 0.002725
-----------------------------------------------------------------------------------
total drift: -0.007897 0.001324 -0.000296
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5341168400 eV
energy without entropy= -116.5458562658 energy(sigma->0) = -116.53802998
d Force = 0.7124652E-04[ 0.644E-06, 0.142E-03] d Energy = 0.6748043E-04 0.377E-05
d Force = 0.5018227E+00[ 0.502E+00, 0.501E+00] d Ewald = 0.5018227E+00 0.484E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 196( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1530179E-03 (-0.2075143E-02)
number of electron 53.9999987 magnetization 0.0000000
augmentation part 2.4829226 magnetization 0.0000000
free energy = -0.116534273911E+03 energy without entropy= -0.116546015974E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 196( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3125373E-04 (-0.4425895E-04)
number of electron 53.9999987 magnetization 0.0000000
augmentation part 2.4829452 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0921
1.0921
free energy = -0.116534305165E+03 energy without entropy= -0.116546048061E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 196( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.6948126E-06 (-0.1312603E-05)
number of electron 53.9999987 magnetization 0.0000000
augmentation part 2.4829452 magnetization -0.0000000
free energy = -0.116534304470E+03 energy without entropy= -0.116546047806E+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 -93.7783 2 -58.4293 3 -58.8484 4 -59.5653 5 -59.5267
6 -59.5307 7 -41.9031 8 -42.0561 9 -42.0136 10 -41.8295
11 -41.8754 12 -41.8526 13 -41.7720 14 -41.8265 15 -41.7683
16 -41.7946 17 -41.8054 18 -41.8192 19 -80.3239 20 -80.2451
21 -80.2409
E-fermi : -6.0347 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 -25.4526 1.00000
2 -24.8035 1.00000
3 -24.7568 1.00000
4 -18.7843 1.00000
5 -17.1245 1.00000
6 -16.7061 1.00000
7 -16.4205 1.00000
8 -14.1602 1.00000
9 -12.9140 1.00000
10 -11.8401 1.00000
11 -11.5708 1.00000
12 -11.3939 1.00000
13 -10.8721 1.00000
14 -10.8092 1.00000
15 -10.6701 1.00000
16 -10.4994 1.00000
17 -10.4243 1.00000
18 -10.2303 1.00000
19 -9.6562 1.00000
20 -8.2879 1.00000
21 -7.7334 1.00000
22 -7.5119 1.00000
23 -6.9171 1.00000
24 -6.8131 1.00000
25 -6.7182 1.00001
26 -6.6162 1.00016
27 -6.2029 0.99984
28 -1.6326 -0.00000
29 -0.5373 0.00000
30 -0.1888 0.00000
31 -0.1446 0.00000
32 0.0457 0.00000
33 0.1009 0.00000
34 0.1061 0.00000
35 0.2435 0.00000
36 0.2957 0.00000
37 0.2961 0.00000
38 0.3560 0.00000
39 0.4572 0.00000
40 0.4627 0.00000
41 0.4667 0.00000
42 0.4780 0.00000
43 0.5000 0.00000
44 0.5188 0.00000
45 0.5526 0.00000
46 0.5921 0.00000
47 0.6502 0.00000
48 0.6641 0.00000
49 0.6957 0.00000
50 0.7173 0.00000
51 0.7444 0.00000
52 0.7903 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 -24.8035 1.00000
3 -24.7568 1.00000
4 -18.7843 1.00000
5 -17.1245 1.00000
6 -16.7061 1.00000
7 -16.4205 1.00000
8 -14.1602 1.00000
9 -12.9140 1.00000
10 -11.8401 1.00000
11 -11.5708 1.00000
12 -11.3939 1.00000
13 -10.8721 1.00000
14 -10.8092 1.00000
15 -10.6701 1.00000
16 -10.4994 1.00000
17 -10.4243 1.00000
18 -10.2303 1.00000
19 -9.6562 1.00000
20 -8.2879 1.00000
21 -7.7334 1.00000
22 -7.5119 1.00000
23 -6.9171 1.00000
24 -6.8131 1.00000
25 -6.7182 1.00001
26 -6.6162 1.00016
27 -6.2029 0.99984
28 -1.6326 -0.00000
29 -0.5373 0.00000
30 -0.1888 0.00000
31 -0.1446 0.00000
32 0.0457 0.00000
33 0.1009 0.00000
34 0.1061 0.00000
35 0.2435 0.00000
36 0.2957 0.00000
37 0.2961 0.00000
38 0.3560 0.00000
39 0.4572 0.00000
40 0.4627 0.00000
41 0.4667 0.00000
42 0.4780 0.00000
43 0.5000 0.00000
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45 0.5526 0.00000
46 0.5921 0.00000
47 0.6502 0.00000
48 0.6641 0.00000
49 0.6957 0.00000
50 0.7173 0.00000
51 0.7444 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.000 -0.012 0.021 -0.001
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0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
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-0.008 -0.012 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.000 -0.012 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.012 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.572 -5.966 -0.692 1.195 -0.128 0.296 -0.505 0.057
-5.966 3.264 0.508 -0.882 0.092 -0.201 0.342 -0.038
-0.692 0.508 5.212 0.609 0.036 -1.632 -0.309 -0.012
1.195 -0.882 0.609 5.378 0.253 -0.308 -1.683 -0.124
-0.128 0.092 0.036 0.253 5.573 -0.012 -0.124 -1.796
0.296 -0.201 -1.632 -0.308 -0.012 0.535 0.134 0.003
-0.505 0.342 -0.309 -1.683 -0.124 0.134 0.549 0.052
0.057 -0.038 -0.012 -0.124 -1.796 0.003 0.052 0.605
total augmentation occupancy for first ion, spin component: 2
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0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
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0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
------------------------ 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 1176.80981 2152.04982 1297.97403 -2.10576 -209.52439 -232.13765
Hartree 1744.83042 2750.03256 2049.75719 -20.35335 -183.97473 -193.30342
E(xc) -215.73826 -215.47622 -215.60596 0.24183 -0.02415 0.00067
Local -3479.74348 -5471.10757 -3921.01310 22.87151 395.43422 423.56202
n-local -87.98722 -93.83363 -95.57419 -1.93632 -1.60623 -1.83849
augment 13.59728 15.37373 15.67086 0.47100 0.24104 0.44579
Kinetic 844.25485 858.90404 864.70293 0.74701 -0.58462 3.23170
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0324477 -3.1131221 -3.1441066 -0.0640855 -0.0388670 -0.0393860
in kB -0.4048766 -0.4156478 -0.4197847 -0.0085564 -0.0051893 -0.0052586
external PRESSURE = -0.4134364 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
-----------------------------------------------------------------------------------------------
-.105E+02 -.297E+02 0.498E+02 0.105E+02 0.308E+02 -.519E+02 -.115E-01 -.104E+01 0.214E+01 0.155E-02 -.793E-03 -.574E-03
0.166E+02 -.545E+01 0.145E+03 -.173E+02 0.303E+01 -.143E+03 0.757E+00 0.245E+01 -.210E+01 0.670E-02 0.124E-02 0.327E-02
-.657E+02 -.187E+03 0.847E+02 0.658E+02 0.187E+03 -.849E+02 -.170E+00 -.419E+00 0.147E+00 0.318E-02 -.504E-02 0.428E-02
0.874E+02 0.213E+03 -.726E+02 -.894E+02 -.218E+03 0.763E+02 0.198E+01 0.500E+01 -.378E+01 -.176E-02 0.653E-03 0.210E-02
-.234E+03 0.621E+02 0.248E+02 0.240E+03 -.640E+02 -.273E+02 -.592E+01 0.192E+01 0.243E+01 -.833E-04 0.367E-02 -.413E-02
0.221E+03 -.982E+02 -.310E+02 -.227E+03 0.100E+03 0.302E+02 0.621E+01 -.204E+01 0.874E+00 -.842E-03 -.281E-02 -.701E-02
0.170E+02 0.170E+02 0.818E+02 -.185E+02 -.193E+02 -.867E+02 0.153E+01 0.229E+01 0.487E+01 0.116E-02 -.632E-04 0.193E-03
-.138E+02 -.514E+02 0.611E+02 0.145E+02 0.544E+02 -.659E+02 -.634E+00 -.297E+01 0.479E+01 0.665E-03 0.447E-04 0.114E-02
-.292E+02 -.614E+02 -.330E+02 0.309E+02 0.639E+02 0.377E+02 -.166E+01 -.259E+01 -.479E+01 0.587E-03 -.112E-02 0.700E-03
-.344E+02 0.763E+02 -.152E+02 0.385E+02 -.801E+02 0.159E+02 -.407E+01 0.378E+01 -.662E+00 -.977E-03 -.947E-04 0.353E-04
0.338E+02 0.190E+02 -.714E+02 -.353E+02 -.171E+02 0.765E+02 0.148E+01 -.187E+01 -.507E+01 0.338E-03 -.912E-04 -.887E-03
0.637E+02 0.575E+02 0.207E+02 -.682E+02 -.601E+02 -.230E+02 0.445E+01 0.258E+01 0.233E+01 -.182E-03 0.356E-03 0.865E-03
-.446E+02 0.723E+02 -.942E+01 0.454E+02 -.778E+02 0.103E+02 -.812E+00 0.545E+01 -.860E+00 0.735E-03 0.627E-03 -.277E-03
-.460E+02 -.105E+00 0.665E+02 0.463E+02 0.112E+01 -.720E+02 -.286E+00 -.103E+01 0.547E+01 -.262E-03 0.344E-03 -.138E-03
-.797E+02 -.253E+02 -.288E+02 0.839E+02 0.281E+02 0.313E+02 -.419E+01 -.282E+01 -.249E+01 -.212E-03 0.128E-02 -.139E-02
0.768E+02 0.330E+02 -.142E+02 -.803E+02 -.373E+02 0.147E+02 0.354E+01 0.427E+01 -.482E+00 -.621E-04 -.244E-03 -.580E-03
0.435E+02 -.579E+02 -.509E+02 -.449E+02 0.618E+02 0.548E+02 0.139E+01 -.392E+01 -.385E+01 -.287E-03 0.751E-03 -.830E-03
0.458E+02 -.442E+02 0.519E+02 -.464E+02 0.465E+02 -.570E+02 0.623E+00 -.225E+01 0.506E+01 0.540E-03 -.129E-02 -.986E-03
0.713E+02 0.147E+03 0.210E+03 -.731E+02 -.147E+03 -.244E+03 0.183E+01 -.606E+00 0.343E+02 0.889E-02 0.105E-01 0.114E-01
-.141E+03 -.175E+02 -.211E+03 0.135E+03 0.259E+02 0.245E+03 0.513E+01 -.835E+01 -.334E+02 0.608E-03 -.609E-02 -.859E-02
0.285E+02 -.112E+03 -.233E+03 -.105E+02 0.117E+03 0.263E+03 -.181E+02 -.453E+01 -.303E+02 0.190E-01 -.276E-01 -.185E-01
-----------------------------------------------------------------------------------------------
0.689E+01 0.674E+01 0.255E+02 0.284E-13 -.284E-13 -.171E-12 -.694E+01 -.671E+01 -.254E+02 0.393E-01 -.257E-01 -.200E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24031 10.40639 10.27415 -0.004061 0.030630 0.013200
6.45092 11.39528 8.71140 0.021424 0.030517 -0.004290
6.95951 12.63770 8.70172 -0.004358 -0.026926 0.008024
5.15671 7.93405 10.62775 -0.007740 -0.008914 0.014458
8.88136 9.79941 10.52801 -0.000587 0.004597 0.007134
3.95437 11.55617 11.15203 0.028204 -0.011869 0.010246
6.15190 10.94987 7.75540 -0.009839 -0.004450 0.001413
7.08281 13.21353 7.77889 -0.007414 -0.002994 0.001135
7.27956 13.13703 9.62254 -0.006214 -0.001201 -0.015258
5.96205 7.19334 10.75668 0.023199 -0.004279 -0.000620
4.86698 8.31325 11.62165 -0.007581 0.000346 0.018557
4.28902 7.43392 10.17335 -0.005760 -0.009075 -0.009875
9.03684 8.72102 10.69613 -0.011707 -0.004294 -0.017876
8.92420 10.00267 9.44403 0.009412 -0.010963 0.006710
9.69970 10.35102 11.01563 -0.009509 -0.006962 0.007037
3.25822 10.70563 11.24608 -0.001112 -0.007420 -0.006777
3.68450 12.31546 11.89948 -0.010841 0.009599 0.010057
3.83942 11.99622 10.14648 -0.000403 0.012393 -0.000262
5.57724 8.98452 9.75711 0.002118 0.004523 -0.024737
7.64800 10.21920 11.10616 0.007165 0.004469 -0.005471
5.29819 11.14966 11.40629 -0.004394 0.002274 -0.012804
-----------------------------------------------------------------------------------
total drift: -0.010867 0.003730 0.003631
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5343044699 eV
energy without entropy= -116.5460478055 energy(sigma->0) = -116.53821892
d Force = 0.1867923E-03[ 0.136E-03, 0.238E-03] d Energy = 0.1876299E-03-0.838E-06
d Force = 0.5388774E+00[ 0.539E+00, 0.539E+00] d Ewald = 0.5388774E+00 0.381E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000188 1 .order -0.000187 -0.000238 -0.000136
(g-gl).g = 0.578E-03 g.g = 0.711E-03 gl.gl = 0.860E-03
g(Force) = 0.711E-03 g(Stress)= 0.000E+00 ortho = 0.203E-05
gamma = 0.67211
trial = 0.33381
opt step = 0.77855 (harmonic = 0.77855) maximal distance =0.00282412
next E = -116.534394 (d E = -0.00028)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 197( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2326361E-04 (-0.3680433E-02)
number of electron 53.9999987 magnetization 0.0000000
augmentation part 2.4826855 magnetization -0.0000000
free energy = -0.116534328428E+03 energy without entropy= -0.116546075735E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 197( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5410453E-04 (-0.7852818E-04)
number of electron 53.9999987 magnetization 0.0000000
augmentation part 2.4827451 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0987
1.0987
free energy = -0.116534382533E+03 energy without entropy= -0.116546130178E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 197( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2940329E-05 (-0.2341141E-05)
number of electron 53.9999987 magnetization 0.0000000
augmentation part 2.4827451 magnetization 0.0000000
free energy = -0.116534379593E+03 energy without entropy= -0.116546127438E+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 -93.7830 2 -58.4327 3 -58.8516 4 -59.5642 5 -59.5280
6 -59.5276 7 -41.9075 8 -42.0583 9 -42.0211 10 -41.8254
11 -41.8717 12 -41.8499 13 -41.7738 14 -41.8269 15 -41.7733
16 -41.7879 17 -41.8028 18 -41.8131 19 -80.3205 20 -80.2487
21 -80.2414
E-fermi : -6.0343 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 -25.4518 1.00000
2 -24.8024 1.00000
3 -24.7606 1.00000
4 -18.7841 1.00000
5 -17.1225 1.00000
6 -16.7017 1.00000
7 -16.4188 1.00000
8 -14.1644 1.00000
9 -12.9153 1.00000
10 -11.8379 1.00000
11 -11.5723 1.00000
12 -11.3954 1.00000
13 -10.8698 1.00000
14 -10.8086 1.00000
15 -10.6715 1.00000
16 -10.4995 1.00000
17 -10.4222 1.00000
18 -10.2316 1.00000
19 -9.6567 1.00000
20 -8.2909 1.00000
21 -7.7318 1.00000
22 -7.5102 1.00000
23 -6.9163 1.00000
24 -6.8140 1.00000
25 -6.7170 1.00001
26 -6.6146 1.00016
27 -6.2026 0.99983
28 -1.6387 -0.00000
29 -0.5358 0.00000
30 -0.1865 0.00000
31 -0.1429 0.00000
32 0.0461 0.00000
33 0.1019 0.00000
34 0.1070 0.00000
35 0.2422 0.00000
36 0.2929 0.00000
37 0.2955 0.00000
38 0.3563 0.00000
39 0.4565 0.00000
40 0.4624 0.00000
41 0.4668 0.00000
42 0.4795 0.00000
43 0.4993 0.00000
44 0.5205 0.00000
45 0.5470 0.00000
46 0.5883 0.00000
47 0.6530 0.00000
48 0.6630 0.00000
49 0.6903 0.00000
50 0.7137 0.00000
51 0.7441 0.00000
52 0.7904 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4518 1.00000
2 -24.8024 1.00000
3 -24.7606 1.00000
4 -18.7841 1.00000
5 -17.1225 1.00000
6 -16.7017 1.00000
7 -16.4188 1.00000
8 -14.1644 1.00000
9 -12.9153 1.00000
10 -11.8379 1.00000
11 -11.5723 1.00000
12 -11.3954 1.00000
13 -10.8698 1.00000
14 -10.8086 1.00000
15 -10.6715 1.00000
16 -10.4995 1.00000
17 -10.4222 1.00000
18 -10.2316 1.00000
19 -9.6567 1.00000
20 -8.2909 1.00000
21 -7.7318 1.00000
22 -7.5102 1.00000
23 -6.9163 1.00000
24 -6.8140 1.00000
25 -6.7170 1.00001
26 -6.6146 1.00016
27 -6.2026 0.99983
28 -1.6387 -0.00000
29 -0.5358 0.00000
30 -0.1865 0.00000
31 -0.1429 0.00000
32 0.0461 0.00000
33 0.1019 0.00000
34 0.1070 0.00000
35 0.2422 0.00000
36 0.2929 0.00000
37 0.2955 0.00000
38 0.3563 0.00000
39 0.4565 0.00000
40 0.4624 0.00000
41 0.4667 0.00000
42 0.4794 0.00000
43 0.4993 0.00000
44 0.5205 0.00000
45 0.5470 0.00000
46 0.5883 0.00000
47 0.6530 0.00000
48 0.6630 0.00000
49 0.6903 0.00000
50 0.7137 0.00000
51 0.7441 0.00000
52 0.7904 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.407 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.407 38.252 -0.006 0.011 -0.000 -0.012 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.012 8.122 0.004 -0.000 15.162 0.007 -0.000
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.407 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.407 38.252 -0.006 0.011 -0.000 -0.012 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.012 8.122 0.004 -0.000 15.162 0.007 -0.000
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.546 -5.950 -0.686 1.190 -0.116 0.294 -0.503 0.052
-5.950 3.255 0.504 -0.879 0.085 -0.199 0.341 -0.035
-0.686 0.504 5.197 0.600 0.034 -1.626 -0.305 -0.011
1.190 -0.879 0.600 5.373 0.258 -0.305 -1.681 -0.125
-0.116 0.085 0.034 0.258 5.564 -0.012 -0.126 -1.792
0.294 -0.199 -1.626 -0.305 -0.012 0.533 0.133 0.003
-0.503 0.341 -0.305 -1.681 -0.126 0.133 0.548 0.053
0.052 -0.035 -0.011 -0.125 -1.792 0.003 0.053 0.604
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
------------------------ 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 1176.22826 2151.39040 1298.49653 -2.64240 -209.44890 -231.68862
Hartree 1744.16663 2749.69894 2050.01792 -20.68057 -183.77298 -193.11485
E(xc) -215.73032 -215.46921 -215.59862 0.24149 -0.02320 0.00092
Local -3478.46357 -5470.17548 -3921.76818 23.70106 395.15483 422.96466
n-local -87.99947 -93.85027 -95.56524 -1.94515 -1.61974 -1.82796
augment 13.59746 15.37497 15.66779 0.47239 0.24138 0.44400
Kinetic 844.22364 858.90090 864.63023 0.76924 -0.59699 3.20062
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0332256 -3.1856043 -3.1754379 -0.0839362 -0.0655929 -0.0212388
in kB -0.4049804 -0.4253253 -0.4239679 -0.0112067 -0.0087576 -0.0028357
external PRESSURE = -0.4180912 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
-----------------------------------------------------------------------------------------------
-.103E+02 -.297E+02 0.497E+02 0.104E+02 0.308E+02 -.518E+02 -.578E-01 -.106E+01 0.218E+01 0.337E-02 0.169E-03 -.104E-02
0.165E+02 -.551E+01 0.145E+03 -.173E+02 0.312E+01 -.143E+03 0.764E+00 0.246E+01 -.209E+01 0.978E-02 0.242E-02 0.399E-02
-.656E+02 -.187E+03 0.848E+02 0.657E+02 0.187E+03 -.849E+02 -.175E+00 -.439E+00 0.138E+00 0.496E-02 -.599E-02 0.635E-02
0.873E+02 0.213E+03 -.727E+02 -.893E+02 -.218E+03 0.765E+02 0.198E+01 0.499E+01 -.378E+01 -.166E-02 0.211E-02 0.243E-02
-.234E+03 0.621E+02 0.248E+02 0.240E+03 -.640E+02 -.272E+02 -.592E+01 0.192E+01 0.242E+01 0.776E-03 0.615E-02 -.534E-02
0.221E+03 -.982E+02 -.309E+02 -.227E+03 0.100E+03 0.301E+02 0.620E+01 -.204E+01 0.870E+00 0.580E-03 -.281E-02 -.901E-02
0.170E+02 0.170E+02 0.818E+02 -.186E+02 -.193E+02 -.867E+02 0.153E+01 0.229E+01 0.487E+01 0.176E-02 0.165E-03 0.251E-03
-.138E+02 -.513E+02 0.611E+02 0.145E+02 0.543E+02 -.659E+02 -.635E+00 -.296E+01 0.479E+01 0.974E-03 0.904E-04 0.160E-02
-.292E+02 -.614E+02 -.330E+02 0.309E+02 0.640E+02 0.377E+02 -.166E+01 -.260E+01 -.479E+01 0.896E-03 -.145E-02 0.968E-03
-.344E+02 0.762E+02 -.152E+02 0.385E+02 -.800E+02 0.159E+02 -.407E+01 0.377E+01 -.661E+00 -.981E-03 -.737E-04 0.989E-04
0.338E+02 0.190E+02 -.714E+02 -.353E+02 -.171E+02 0.765E+02 0.148E+01 -.187E+01 -.506E+01 0.588E-03 0.113E-03 -.984E-03
0.637E+02 0.575E+02 0.207E+02 -.681E+02 -.601E+02 -.231E+02 0.445E+01 0.258E+01 0.233E+01 -.226E-03 0.504E-03 0.108E-02
-.445E+02 0.724E+02 -.935E+01 0.453E+02 -.778E+02 0.102E+02 -.806E+00 0.546E+01 -.853E+00 0.111E-02 0.123E-02 -.360E-03
-.460E+02 -.147E+00 0.665E+02 0.463E+02 0.117E+01 -.719E+02 -.288E+00 -.103E+01 0.547E+01 -.218E-03 0.725E-03 0.444E-04
-.797E+02 -.252E+02 -.288E+02 0.839E+02 0.281E+02 0.313E+02 -.420E+01 -.282E+01 -.250E+01 -.411E-03 0.180E-02 -.191E-02
0.768E+02 0.330E+02 -.142E+02 -.803E+02 -.373E+02 0.146E+02 0.353E+01 0.426E+01 -.475E+00 0.243E-03 -.882E-04 -.695E-03
0.435E+02 -.579E+02 -.510E+02 -.449E+02 0.618E+02 0.549E+02 0.139E+01 -.391E+01 -.386E+01 0.420E-04 0.103E-02 -.110E-02
0.458E+02 -.443E+02 0.519E+02 -.464E+02 0.465E+02 -.569E+02 0.628E+00 -.226E+01 0.505E+01 0.112E-02 -.151E-02 -.122E-02
0.713E+02 0.147E+03 0.210E+03 -.731E+02 -.146E+03 -.244E+03 0.184E+01 -.626E+00 0.343E+02 0.126E-01 0.136E-01 0.134E-01
-.141E+03 -.176E+02 -.211E+03 0.135E+03 0.260E+02 0.245E+03 0.512E+01 -.835E+01 -.334E+02 0.376E-02 -.602E-02 -.110E-01
0.282E+02 -.112E+03 -.233E+03 -.997E+01 0.117E+03 0.263E+03 -.182E+02 -.453E+01 -.303E+02 0.238E-01 -.333E-01 -.234E-01
-----------------------------------------------------------------------------------------------
0.700E+01 0.678E+01 0.254E+02 -.284E-13 0.142E-12 -.114E-12 -.707E+01 -.676E+01 -.254E+02 0.629E-01 -.212E-01 -.258E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24072 10.40729 10.27403 -0.032508 0.012211 0.026218
6.45025 11.39508 8.71101 0.039414 0.073391 -0.000002
6.95911 12.63817 8.70087 -0.021743 -0.071316 -0.009952
5.15717 7.93412 10.62762 -0.004372 -0.017118 0.017506
8.88132 9.79893 10.52872 -0.010187 -0.001159 -0.003194
3.95487 11.55639 11.15274 -0.003964 -0.008791 0.000940
6.15100 10.94969 7.75533 -0.011118 -0.007976 -0.002794
7.08257 13.21286 7.77729 -0.008753 -0.001475 0.004642
7.27919 13.13749 9.62101 -0.001209 0.007336 -0.001333
5.96354 7.19405 10.75663 0.013384 0.000034 0.000585
4.86669 8.31297 11.62183 -0.005237 -0.002097 0.007971
4.29010 7.43355 10.17223 -0.003479 -0.010754 -0.003297
9.03550 8.72015 10.69548 -0.012824 -0.004786 -0.015193
8.92462 10.00293 9.44485 0.010188 -0.009804 0.007896
9.69989 10.34893 11.01691 -0.002613 -0.000909 0.012892
3.25870 10.70531 11.24567 0.003225 -0.001149 -0.007217
3.68456 12.31455 11.90099 -0.016775 0.013718 0.012789
3.83903 11.99783 10.14759 0.001952 0.009205 0.005298
5.57707 8.98440 9.75668 0.015566 0.039926 -0.013200
7.64803 10.21965 11.10652 0.006799 0.005497 -0.006123
5.29787 11.15099 11.40697 0.044254 -0.023984 -0.034432
-----------------------------------------------------------------------------------
total drift: -0.006065 0.003035 0.000018
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5343795926 eV
energy without entropy= -116.5461274385 energy(sigma->0) = -116.53829554
d Force = 0.8343252E-04[-0.141E-04, 0.181E-03] d Energy = 0.7512263E-04 0.831E-05
d Force = 0.7185091E+00[ 0.719E+00, 0.718E+00] d Ewald = 0.7185090E+00 0.897E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 198( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1119005E-03 (-0.9013075E-03)
number of electron 53.9999987 magnetization 0.0000000
augmentation part 2.4825661 magnetization 0.0000000
free energy = -0.116534494433E+03 energy without entropy= -0.116546245413E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 198( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1137658E-04 (-0.1804110E-04)
number of electron 53.9999987 magnetization 0.0000000
augmentation part 2.4826495 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1953
1.1953
free energy = -0.116534505810E+03 energy without entropy= -0.116546256261E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 198( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.8072138E-06 (-0.6479034E-06)
number of electron 53.9999987 magnetization 0.0000000
augmentation part 2.4826495 magnetization -0.0000000
free energy = -0.116534505003E+03 energy without entropy= -0.116546255777E+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 -93.7854 2 -58.4334 3 -58.8515 4 -59.5650 5 -59.5290
6 -59.5276 7 -41.9063 8 -42.0562 9 -42.0225 10 -41.8235
11 -41.8711 12 -41.8494 13 -41.7743 14 -41.8292 15 -41.7758
16 -41.7856 17 -41.7992 18 -41.8105 19 -80.3197 20 -80.2494
21 -80.2432
E-fermi : -6.0351 XC(G=0): -0.2579 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4516 1.00000
2 -24.8007 1.00000
3 -24.7627 1.00000
4 -18.7885 1.00000
5 -17.1225 1.00000
6 -16.7007 1.00000
7 -16.4189 1.00000
8 -14.1631 1.00000
9 -12.9158 1.00000
10 -11.8365 1.00000
11 -11.5734 1.00000
12 -11.3962 1.00000
13 -10.8692 1.00000
14 -10.8084 1.00000
15 -10.6720 1.00000
16 -10.4993 1.00000
17 -10.4213 1.00000
18 -10.2323 1.00000
19 -9.6587 1.00000
20 -8.2897 1.00000
21 -7.7319 1.00000
22 -7.5104 1.00000
23 -6.9189 1.00000
24 -6.8142 1.00000
25 -6.7172 1.00001
26 -6.6146 1.00016
27 -6.2034 0.99983
28 -1.6363 -0.00000
29 -0.5346 0.00000
30 -0.1848 0.00000
31 -0.1416 0.00000
32 0.0478 0.00000
33 0.1018 0.00000
34 0.1077 0.00000
35 0.2430 0.00000
36 0.2908 0.00000
37 0.2966 0.00000
38 0.3591 0.00000
39 0.4547 0.00000
40 0.4619 0.00000
41 0.4699 0.00000
42 0.4799 0.00000
43 0.5009 0.00000
44 0.5208 0.00000
45 0.5473 0.00000
46 0.5878 0.00000
47 0.6550 0.00000
48 0.6660 0.00000
49 0.6881 0.00000
50 0.7130 0.00000
51 0.7420 0.00000
52 0.7907 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 -24.8007 1.00000
3 -24.7627 1.00000
4 -18.7885 1.00000
5 -17.1225 1.00000
6 -16.7007 1.00000
7 -16.4189 1.00000
8 -14.1631 1.00000
9 -12.9158 1.00000
10 -11.8365 1.00000
11 -11.5734 1.00000
12 -11.3962 1.00000
13 -10.8692 1.00000
14 -10.8084 1.00000
15 -10.6720 1.00000
16 -10.4993 1.00000
17 -10.4213 1.00000
18 -10.2323 1.00000
19 -9.6587 1.00000
20 -8.2897 1.00000
21 -7.7319 1.00000
22 -7.5104 1.00000
23 -6.9189 1.00000
24 -6.8142 1.00000
25 -6.7172 1.00001
26 -6.6146 1.00016
27 -6.2034 0.99983
28 -1.6363 -0.00000
29 -0.5346 0.00000
30 -0.1848 0.00000
31 -0.1416 0.00000
32 0.0478 0.00000
33 0.1018 0.00000
34 0.1077 0.00000
35 0.2430 0.00000
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49 0.6881 0.00000
50 0.7130 0.00000
51 0.7420 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
19.639 27.407 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.407 38.253 -0.006 0.011 -0.000 -0.012 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.012 8.122 0.004 -0.000 15.162 0.007 -0.000
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.639 27.407 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.407 38.253 -0.006 0.011 -0.000 -0.012 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.012 8.122 0.004 -0.000 15.162 0.007 -0.000
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
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total augmentation occupancy for first ion, spin component: 1
11.537 -5.945 -0.681 1.191 -0.116 0.292 -0.503 0.052
-5.945 3.252 0.501 -0.880 0.084 -0.198 0.341 -0.035
-0.681 0.501 5.191 0.599 0.031 -1.624 -0.305 -0.010
1.191 -0.880 0.599 5.371 0.256 -0.304 -1.680 -0.125
-0.116 0.084 0.031 0.256 5.560 -0.011 -0.125 -1.791
0.292 -0.198 -1.624 -0.304 -0.011 0.532 0.133 0.003
-0.503 0.341 -0.305 -1.680 -0.125 0.133 0.547 0.053
0.052 -0.035 -0.010 -0.125 -1.791 0.003 0.053 0.603
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
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0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
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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 1175.98752 2151.24395 1298.67345 -2.91808 -209.31200 -231.58372
Hartree 1743.90154 2749.58078 2050.21704 -20.85033 -183.71580 -193.03408
E(xc) -215.72782 -215.46685 -215.59645 0.24154 -0.02282 0.00138
Local -3477.94533 -5469.90028 -3922.16450 24.14303 394.97624 422.78720
n-local -88.00056 -93.84861 -95.55556 -1.95109 -1.61897 -1.83091
augment 13.59690 15.37357 15.66598 0.47299 0.24079 0.44405
Kinetic 844.22203 858.90015 864.61729 0.77896 -0.61716 3.19261
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0215905 -3.1731479 -3.1986135 -0.0829657 -0.0697165 -0.0234823
in kB -0.4034270 -0.4236621 -0.4270622 -0.0110771 -0.0093082 -0.0031352
external PRESSURE = -0.4180504 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
-----------------------------------------------------------------------------------------------
-.103E+02 -.297E+02 0.497E+02 0.103E+02 0.308E+02 -.518E+02 -.563E-01 -.107E+01 0.217E+01 0.133E-02 0.846E-04 0.165E-03
0.166E+02 -.539E+01 0.145E+03 -.173E+02 0.298E+01 -.143E+03 0.756E+00 0.245E+01 -.208E+01 0.165E-02 -.308E-02 0.170E-02
-.656E+02 -.187E+03 0.848E+02 0.658E+02 0.187E+03 -.850E+02 -.168E+00 -.426E+00 0.137E+00 0.393E-02 0.317E-02 0.336E-02
0.873E+02 0.213E+03 -.727E+02 -.893E+02 -.218E+03 0.765E+02 0.198E+01 0.499E+01 -.378E+01 -.106E-02 0.659E-03 0.135E-02
-.234E+03 0.622E+02 0.247E+02 0.240E+03 -.641E+02 -.272E+02 -.593E+01 0.192E+01 0.242E+01 0.149E-02 0.261E-02 -.169E-02
0.221E+03 -.981E+02 -.310E+02 -.227E+03 0.100E+03 0.301E+02 0.620E+01 -.204E+01 0.868E+00 0.780E-03 -.635E-03 -.258E-02
0.170E+02 0.171E+02 0.818E+02 -.186E+02 -.194E+02 -.867E+02 0.154E+01 0.229E+01 0.486E+01 0.618E-03 -.713E-04 0.839E-04
-.138E+02 -.513E+02 0.611E+02 0.145E+02 0.543E+02 -.659E+02 -.635E+00 -.296E+01 0.479E+01 0.527E-03 0.361E-03 0.870E-03
-.292E+02 -.614E+02 -.329E+02 0.309E+02 0.640E+02 0.377E+02 -.166E+01 -.260E+01 -.479E+01 0.369E-03 -.431E-03 0.349E-03
-.345E+02 0.762E+02 -.152E+02 0.385E+02 -.800E+02 0.159E+02 -.407E+01 0.376E+01 -.660E+00 -.669E-03 -.516E-04 0.141E-03
0.338E+02 0.190E+02 -.714E+02 -.353E+02 -.171E+02 0.764E+02 0.149E+01 -.187E+01 -.506E+01 0.249E-03 0.356E-04 -.426E-03
0.636E+02 0.575E+02 0.208E+02 -.681E+02 -.601E+02 -.231E+02 0.444E+01 0.258E+01 0.234E+01 0.250E-04 0.318E-03 0.695E-03
-.445E+02 0.724E+02 -.931E+01 0.453E+02 -.779E+02 0.101E+02 -.803E+00 0.546E+01 -.848E+00 0.716E-03 0.464E-03 0.282E-04
-.461E+02 -.165E+00 0.665E+02 0.464E+02 0.119E+01 -.719E+02 -.290E+00 -.104E+01 0.547E+01 0.962E-04 0.343E-03 -.995E-04
-.797E+02 -.252E+02 -.289E+02 0.839E+02 0.280E+02 0.314E+02 -.420E+01 -.281E+01 -.250E+01 -.631E-04 0.824E-03 -.849E-03
0.768E+02 0.330E+02 -.141E+02 -.803E+02 -.373E+02 0.146E+02 0.353E+01 0.426E+01 -.472E+00 0.242E-03 0.154E-03 -.153E-03
0.435E+02 -.578E+02 -.510E+02 -.449E+02 0.618E+02 0.549E+02 0.139E+01 -.391E+01 -.386E+01 0.325E-03 0.796E-04 -.804E-03
0.458E+02 -.443E+02 0.518E+02 -.464E+02 0.466E+02 -.569E+02 0.630E+00 -.226E+01 0.504E+01 0.496E-03 -.746E-03 -.227E-03
0.713E+02 0.147E+03 0.210E+03 -.731E+02 -.146E+03 -.244E+03 0.185E+01 -.615E+00 0.343E+02 0.127E-02 -.256E-02 0.882E-02
-.141E+03 -.177E+02 -.211E+03 0.135E+03 0.261E+02 0.245E+03 0.513E+01 -.836E+01 -.334E+02 0.468E-03 -.339E-02 -.260E-02
0.281E+02 -.112E+03 -.233E+03 -.986E+01 0.117E+03 0.263E+03 -.182E+02 -.455E+01 -.303E+02 -.719E-03 -.696E-02 -.361E-03
-----------------------------------------------------------------------------------------------
0.705E+01 0.679E+01 0.254E+02 0.284E-13 0.568E-13 -.568E-13 -.706E+01 -.678E+01 -.254E+02 0.121E-01 -.882E-02 0.777E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24071 10.40784 10.27415 -0.033488 0.000477 0.021094
6.45017 11.39547 8.71081 0.024638 0.039874 -0.000725
6.95875 12.63795 8.70036 -0.007319 -0.037519 -0.015761
5.15738 7.93404 10.62767 -0.000721 -0.013559 0.012266
8.88123 9.79867 10.52906 -0.011820 -0.003507 -0.006437
3.95510 11.55644 11.15311 -0.015416 -0.002933 -0.000877
6.15046 10.94954 7.75527 -0.008475 -0.005284 0.002708
7.08238 13.21251 7.77649 -0.009944 -0.004031 0.009199
7.27899 13.13778 9.62021 -0.001326 0.006306 -0.001340
5.96440 7.19441 10.75661 0.008064 0.002763 0.000921
4.86651 8.31281 11.62198 -0.003806 -0.003417 0.002088
4.29064 7.43329 10.17163 -0.001012 -0.010616 0.000227
9.03471 8.71967 10.69505 -0.013149 -0.004884 -0.013681
8.92491 10.00300 9.44533 0.010383 -0.008255 0.006379
9.69998 10.34784 11.01766 -0.000387 0.000572 0.014200
3.25897 10.70514 11.24540 0.005471 0.000357 -0.007073
3.68448 12.31416 11.90186 -0.017046 0.011878 0.011591
3.83884 11.99873 10.14820 0.003552 0.006881 0.008579
5.57709 8.98460 9.75637 0.017238 0.045448 -0.002184
7.64810 10.21993 11.10666 0.002930 0.006356 -0.006745
5.29800 11.15152 11.40710 0.051633 -0.026907 -0.034429
-----------------------------------------------------------------------------------
total drift: -0.004969 0.002603 0.001904
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5345050028 eV
energy without entropy= -116.5462557767 energy(sigma->0) = -116.53842193
d Force = 0.1259597E-03[ 0.103E-03, 0.149E-03] d Energy = 0.1254102E-03 0.549E-06
d Force = 0.2102638E+00[ 0.210E+00, 0.210E+00] d Ewald = 0.2102638E+00-0.167E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000125 1 .order -0.000126 -0.000149 -0.000103
(g-gl).g = 0.119E-02 g.g = 0.114E-02 gl.gl = 0.711E-03
g(Force) = 0.114E-02 g(Stress)= 0.000E+00 ortho =-0.317E-04
gamma = 1.67574
trial = 0.13752
opt step = 0.44080 (harmonic = 0.44080) maximal distance =0.00287521
next E = -116.534619 (d E = -0.00024)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 199( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4560220E-04 (-0.4476521E-02)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4823453 magnetization -0.0000000
free energy = -0.116534551412E+03 energy without entropy= -0.116546308940E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 199( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6123858E-04 (-0.9129902E-04)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4824808 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1061
1.1061
free energy = -0.116534612651E+03 energy without entropy= -0.116546368703E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 199( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.4520919E-05 (-0.3590792E-05)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4824808 magnetization 0.0000000
free energy = -0.116534608130E+03 energy without entropy= -0.116546364735E+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 -93.7875 2 -58.4334 3 -58.8499 4 -59.5652 5 -59.5287
6 -59.5284 7 -41.9029 8 -42.0523 9 -42.0202 10 -41.8213
11 -41.8692 12 -41.8474 13 -41.7753 14 -41.8289 15 -41.7782
16 -41.7831 17 -41.7968 18 -41.8058 19 -80.3155 20 -80.2502
21 -80.2483
E-fermi : -6.0363 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 -25.4502 1.00000
2 -24.7954 1.00000
3 -24.7672 1.00000
4 -18.7961 1.00000
5 -17.1218 1.00000
6 -16.6976 1.00000
7 -16.4185 1.00000
8 -14.1591 1.00000
9 -12.9158 1.00000
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12 -11.3966 1.00000
13 -10.8677 1.00000
14 -10.8070 1.00000
15 -10.6729 1.00000
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17 -10.4200 1.00000
18 -10.2339 1.00000
19 -9.6612 1.00000
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22 -7.5101 1.00000
23 -6.9233 1.00000
24 -6.8141 1.00000
25 -6.7167 1.00001
26 -6.6143 1.00017
27 -6.2045 0.99982
28 -1.6297 -0.00000
29 -0.5345 0.00000
30 -0.1841 0.00000
31 -0.1423 0.00000
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34 0.1074 0.00000
35 0.2424 0.00000
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38 0.3605 0.00000
39 0.4546 0.00000
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50 0.7122 0.00000
51 0.7418 0.00000
52 0.7900 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 -24.7954 1.00000
3 -24.7672 1.00000
4 -18.7961 1.00000
5 -17.1218 1.00000
6 -16.6976 1.00000
7 -16.4185 1.00000
8 -14.1591 1.00000
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10 -11.8324 1.00000
11 -11.5753 1.00000
12 -11.3966 1.00000
13 -10.8677 1.00000
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18 -10.2339 1.00000
19 -9.6612 1.00000
20 -8.2863 1.00000
21 -7.7316 1.00000
22 -7.5101 1.00000
23 -6.9233 1.00000
24 -6.8141 1.00000
25 -6.7167 1.00001
26 -6.6143 1.00017
27 -6.2045 0.99982
28 -1.6297 -0.00000
29 -0.5345 0.00000
30 -0.1841 0.00000
31 -0.1423 0.00000
32 0.0486 0.00000
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47 0.6522 0.00000
48 0.6686 0.00000
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50 0.7122 0.00000
51 0.7418 0.00000
52 0.7900 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.639 27.407 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.407 38.253 -0.006 0.011 -0.000 -0.011 0.021 -0.001
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0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.001 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.639 27.407 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.407 38.253 -0.006 0.011 -0.000 -0.011 0.021 -0.001
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0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
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0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.001 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.524 -5.937 -0.673 1.196 -0.115 0.289 -0.505 0.051
-5.937 3.248 0.496 -0.883 0.084 -0.196 0.342 -0.035
-0.673 0.496 5.182 0.598 0.026 -1.621 -0.305 -0.008
1.196 -0.883 0.598 5.370 0.253 -0.304 -1.680 -0.124
-0.115 0.084 0.026 0.253 5.556 -0.009 -0.124 -1.789
0.289 -0.196 -1.621 -0.304 -0.009 0.531 0.133 0.002
-0.505 0.342 -0.305 -1.680 -0.124 0.133 0.547 0.052
0.051 -0.035 -0.008 -0.124 -1.789 0.002 0.052 0.603
total augmentation occupancy for first ion, spin component: 2
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0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000
------------------------ 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 1175.45570 2150.92099 1299.06325 -3.52510 -209.01059 -231.35281
Hartree 1743.29267 2749.29358 2050.64668 -21.24529 -183.58163 -192.85042
E(xc) -215.72266 -215.46202 -215.59217 0.24157 -0.02182 0.00227
Local -3476.78036 -5469.25468 -3923.03584 25.14281 394.57579 422.38335
n-local -88.00555 -93.85041 -95.53449 -1.96355 -1.61713 -1.83541
augment 13.59611 15.37195 15.66302 0.47469 0.23974 0.44390
Kinetic 844.20559 858.89583 864.58232 0.80813 -0.65828 3.17239
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0143486 -3.1406254 -3.2630848 -0.0667434 -0.0739149 -0.0367256
in kB -0.4024601 -0.4193199 -0.4356700 -0.0089112 -0.0098687 -0.0049034
external PRESSURE = -0.4191500 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
-----------------------------------------------------------------------------------------------
-.103E+02 -.296E+02 0.497E+02 0.103E+02 0.307E+02 -.518E+02 -.575E-01 -.110E+01 0.216E+01 0.496E-04 -.329E-04 0.169E-02
0.167E+02 -.513E+01 0.145E+03 -.174E+02 0.268E+01 -.143E+03 0.741E+00 0.242E+01 -.208E+01 0.321E-02 -.716E-02 0.625E-02
-.657E+02 -.187E+03 0.849E+02 0.658E+02 0.187E+03 -.851E+02 -.154E+00 -.400E+00 0.128E+00 0.819E-02 0.651E-02 0.986E-02
0.872E+02 0.212E+03 -.727E+02 -.892E+02 -.217E+03 0.765E+02 0.198E+01 0.499E+01 -.378E+01 -.527E-02 0.119E-02 0.486E-02
-.234E+03 0.623E+02 0.247E+02 0.239E+03 -.642E+02 -.271E+02 -.593E+01 0.192E+01 0.241E+01 0.194E-02 0.668E-02 -.404E-02
0.221E+03 -.980E+02 -.310E+02 -.227E+03 0.100E+03 0.301E+02 0.620E+01 -.203E+01 0.864E+00 -.167E-02 -.164E-02 -.662E-02
0.171E+02 0.171E+02 0.818E+02 -.186E+02 -.194E+02 -.866E+02 0.154E+01 0.230E+01 0.485E+01 0.105E-02 -.450E-03 0.334E-03
-.139E+02 -.513E+02 0.611E+02 0.145E+02 0.542E+02 -.659E+02 -.636E+00 -.295E+01 0.478E+01 0.106E-02 0.993E-03 0.219E-02
-.293E+02 -.614E+02 -.329E+02 0.309E+02 0.640E+02 0.377E+02 -.167E+01 -.260E+01 -.479E+01 0.510E-03 -.102E-02 0.109E-02
-.345E+02 0.761E+02 -.152E+02 0.386E+02 -.799E+02 0.159E+02 -.408E+01 0.375E+01 -.658E+00 -.216E-02 -.292E-03 0.563E-03
0.338E+02 0.190E+02 -.713E+02 -.353E+02 -.172E+02 0.764E+02 0.149E+01 -.186E+01 -.505E+01 0.106E-04 0.114E-03 -.968E-03
0.636E+02 0.575E+02 0.208E+02 -.680E+02 -.601E+02 -.232E+02 0.444E+01 0.258E+01 0.234E+01 -.362E-03 0.739E-03 0.198E-02
-.444E+02 0.724E+02 -.922E+01 0.452E+02 -.779E+02 0.100E+02 -.795E+00 0.546E+01 -.839E+00 0.141E-02 0.835E-03 0.113E-03
-.461E+02 -.206E+00 0.665E+02 0.464E+02 0.124E+01 -.719E+02 -.294E+00 -.104E+01 0.547E+01 0.276E-04 0.820E-03 -.168E-03
-.797E+02 -.251E+02 -.289E+02 0.840E+02 0.279E+02 0.314E+02 -.421E+01 -.281E+01 -.251E+01 -.196E-03 0.210E-02 -.191E-02
0.768E+02 0.331E+02 -.141E+02 -.803E+02 -.373E+02 0.145E+02 0.353E+01 0.426E+01 -.464E+00 0.182E-03 0.399E-03 -.383E-03
0.435E+02 -.578E+02 -.511E+02 -.450E+02 0.617E+02 0.549E+02 0.140E+01 -.390E+01 -.386E+01 0.161E-03 0.281E-03 -.182E-02
0.458E+02 -.444E+02 0.518E+02 -.464E+02 0.466E+02 -.568E+02 0.635E+00 -.227E+01 0.503E+01 0.527E-03 -.187E-02 -.208E-03
0.714E+02 0.147E+03 0.210E+03 -.732E+02 -.146E+03 -.244E+03 0.185E+01 -.598E+00 0.343E+02 0.625E-03 -.350E-02 0.251E-01
-.140E+03 -.178E+02 -.211E+03 0.135E+03 0.262E+02 0.245E+03 0.513E+01 -.838E+01 -.334E+02 -.283E-02 -.969E-02 -.659E-02
0.279E+02 -.112E+03 -.233E+03 -.962E+01 0.117E+03 0.263E+03 -.182E+02 -.456E+01 -.303E+02 -.258E-02 -.228E-01 -.336E-02
-----------------------------------------------------------------------------------------------
0.708E+01 0.685E+01 0.254E+02 -.426E-13 0.568E-13 0.000E+00 -.709E+01 -.682E+01 -.254E+02 0.387E-02 -.278E-01 0.280E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24069 10.40905 10.27440 -0.032082 -0.024950 0.009033
6.44999 11.39632 8.71036 -0.010714 -0.040039 -0.003396
6.95796 12.63745 8.69924 0.025716 0.042467 -0.031115
5.15784 7.93386 10.62778 0.008192 -0.004333 0.000189
8.88104 9.79810 10.52982 -0.015352 -0.009828 -0.011996
3.95561 11.55657 11.15394 -0.039419 0.010166 -0.005198
6.14927 10.94922 7.75515 -0.002517 0.000935 0.015173
7.08197 13.21172 7.77473 -0.012344 -0.009312 0.019626
7.27855 13.13841 9.61844 -0.001377 0.004736 -0.001183
5.96629 7.19521 10.75656 -0.003724 0.009114 0.001840
4.86611 8.31246 11.62231 -0.000412 -0.005933 -0.009947
4.29182 7.43271 10.17031 0.004669 -0.009960 0.008391
9.03299 8.71862 10.69408 -0.013599 -0.004616 -0.009758
8.92555 10.00315 9.44638 0.011171 -0.004656 0.002393
9.70016 10.34543 11.01931 0.004749 0.004034 0.017567
3.25957 10.70476 11.24483 0.010647 0.004350 -0.006554
3.68430 12.31331 11.90377 -0.016434 0.006374 0.007684
3.83842 12.00071 10.14955 0.007214 0.001799 0.016412
5.57713 8.98504 9.75568 0.018749 0.054574 0.023026
7.64823 10.22053 11.10697 -0.005004 0.009350 -0.007842
5.29829 11.15270 11.40737 0.061871 -0.034272 -0.034346
-----------------------------------------------------------------------------------
total drift: -0.008400 -0.001932 0.000102
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5346081299 eV
energy without entropy= -116.5463647353 energy(sigma->0) = -116.53852700
d Force = 0.1081173E-03[-0.102E-04, 0.226E-03] d Energy = 0.1031271E-03 0.499E-05
d Force = 0.4649710E+00[ 0.466E+00, 0.464E+00] d Ewald = 0.4649712E+00-0.180E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 200( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1460603E-03 (-0.1709026E-02)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4821995 magnetization 0.0000000
free energy = -0.116534758711E+03 energy without entropy= -0.116546512697E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 200( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2610197E-04 (-0.3787217E-04)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4822622 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0678
1.0678
free energy = -0.116534784813E+03 energy without entropy= -0.116546537413E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 200( 3) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1146300E-05 (-0.8865395E-06)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4822622 magnetization 0.0000000
free energy = -0.116534783667E+03 energy without entropy= -0.116546535965E+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 -93.7860 2 -58.4315 3 -58.8483 4 -59.5677 5 -59.5279
6 -59.5311 7 -41.9029 8 -42.0558 9 -42.0202 10 -41.8227
11 -41.8709 12 -41.8486 13 -41.7745 14 -41.8303 15 -41.7759
16 -41.7869 17 -41.7971 18 -41.8087 19 -80.3148 20 -80.2482
21 -80.2508
E-fermi : -6.0372 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 -25.4493 1.00000
2 -24.7922 1.00000
3 -24.7660 1.00000
4 -18.7942 1.00000
5 -17.1230 1.00000
6 -16.6992 1.00000
7 -16.4202 1.00000
8 -14.1592 1.00000
9 -12.9153 1.00000
10 -11.8312 1.00000
11 -11.5750 1.00000
12 -11.3967 1.00000
13 -10.8678 1.00000
14 -10.8063 1.00000
15 -10.6723 1.00000
16 -10.4970 1.00000
17 -10.4206 1.00000
18 -10.2331 1.00000
19 -9.6590 1.00000
20 -8.2868 1.00000
21 -7.7342 1.00000
22 -7.5116 1.00000
23 -6.9225 1.00000
24 -6.8150 1.00000
25 -6.7172 1.00001
26 -6.6165 1.00016
27 -6.2054 0.99983
28 -1.6288 -0.00000
29 -0.5359 0.00000
30 -0.1859 0.00000
31 -0.1436 0.00000
32 0.0487 0.00000
33 0.1009 0.00000
34 0.1065 0.00000
35 0.2426 0.00000
36 0.2893 0.00000
37 0.3000 0.00000
38 0.3601 0.00000
39 0.4549 0.00000
40 0.4605 0.00000
41 0.4680 0.00000
42 0.4807 0.00000
43 0.5015 0.00000
44 0.5187 0.00000
45 0.5505 0.00000
46 0.5905 0.00000
47 0.6499 0.00000
48 0.6709 0.00000
49 0.6896 0.00000
50 0.7115 0.00000
51 0.7433 0.00000
52 0.7892 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4493 1.00000
2 -24.7922 1.00000
3 -24.7660 1.00000
4 -18.7942 1.00000
5 -17.1230 1.00000
6 -16.6992 1.00000
7 -16.4202 1.00000
8 -14.1592 1.00000
9 -12.9153 1.00000
10 -11.8312 1.00000
11 -11.5750 1.00000
12 -11.3967 1.00000
13 -10.8678 1.00000
14 -10.8063 1.00000
15 -10.6723 1.00000
16 -10.4970 1.00000
17 -10.4206 1.00000
18 -10.2331 1.00000
19 -9.6590 1.00000
20 -8.2868 1.00000
21 -7.7342 1.00000
22 -7.5116 1.00000
23 -6.9225 1.00000
24 -6.8150 1.00000
25 -6.7172 1.00001
26 -6.6165 1.00016
27 -6.2054 0.99983
28 -1.6288 -0.00000
29 -0.5359 0.00000
30 -0.1859 0.00000
31 -0.1436 0.00000
32 0.0487 0.00000
33 0.1009 0.00000
34 0.1065 0.00000
35 0.2426 0.00000
36 0.2893 0.00000
37 0.3000 0.00000
38 0.3600 0.00000
39 0.4549 0.00000
40 0.4605 0.00000
41 0.4680 0.00000
42 0.4807 0.00000
43 0.5015 0.00000
44 0.5187 0.00000
45 0.5505 0.00000
46 0.5904 0.00000
47 0.6499 0.00000
48 0.6709 0.00000
49 0.6896 0.00000
50 0.7115 0.00000
51 0.7433 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
19.639 27.407 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.407 38.253 -0.006 0.011 -0.000 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.001
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.001 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.007 -0.001
0.015 0.021 0.004 8.123 0.001 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.001 8.124 -0.001 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.639 27.407 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.407 38.253 -0.006 0.011 -0.000 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.001
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.001 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.007 -0.001
0.015 0.021 0.004 8.123 0.001 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.001 8.124 -0.001 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.533 -5.943 -0.672 1.200 -0.123 0.288 -0.506 0.054
-5.943 3.251 0.496 -0.885 0.088 -0.196 0.343 -0.037
-0.672 0.496 5.187 0.605 0.025 -1.622 -0.307 -0.008
1.200 -0.885 0.605 5.374 0.249 -0.307 -1.681 -0.122
-0.123 0.088 0.025 0.249 5.556 -0.008 -0.123 -1.789
0.288 -0.196 -1.622 -0.307 -0.008 0.531 0.134 0.002
-0.506 0.343 -0.307 -1.681 -0.123 0.134 0.548 0.052
0.054 -0.037 -0.008 -0.122 -1.789 0.002 0.052 0.603
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
------------------------ 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 1175.08213 2150.92311 1299.34466 -3.84194 -208.71203 -231.35600
Hartree 1743.07036 2749.25155 2050.88061 -21.43830 -183.53370 -192.76003
E(xc) -215.72101 -215.46024 -215.59061 0.24156 -0.02179 0.00283
Local -3476.20922 -5469.20827 -3923.55468 25.63766 394.25962 422.28423
n-local -87.99374 -93.83076 -95.52092 -1.96895 -1.60424 -1.84556
augment 13.59609 15.36969 15.66214 0.47565 0.23823 0.44470
Kinetic 844.19722 858.87311 864.58008 0.82499 -0.68340 3.17564
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0340373 -3.1376617 -3.2545641 -0.0693365 -0.0573009 -0.0541955
in kB -0.4050888 -0.4189242 -0.4345324 -0.0092574 -0.0076505 -0.0072359
external PRESSURE = -0.4195151 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
-----------------------------------------------------------------------------------------------
-.104E+02 -.296E+02 0.497E+02 0.104E+02 0.307E+02 -.519E+02 -.161E-01 -.110E+01 0.214E+01 -.265E-02 -.137E-02 0.155E-02
0.166E+02 -.514E+01 0.145E+03 -.174E+02 0.268E+01 -.143E+03 0.740E+00 0.242E+01 -.208E+01 0.129E-02 0.167E-02 0.361E-02
-.657E+02 -.187E+03 0.850E+02 0.658E+02 0.187E+03 -.851E+02 -.155E+00 -.404E+00 0.136E+00 0.104E-02 0.296E-03 0.767E-02
0.871E+02 0.212E+03 -.726E+02 -.891E+02 -.217E+03 0.764E+02 0.198E+01 0.500E+01 -.378E+01 -.550E-02 -.465E-03 0.200E-02
-.234E+03 0.623E+02 0.246E+02 0.239E+03 -.643E+02 -.270E+02 -.592E+01 0.193E+01 0.241E+01 0.336E-02 0.259E-02 -.886E-03
0.221E+03 -.980E+02 -.311E+02 -.227E+03 0.100E+03 0.303E+02 0.621E+01 -.202E+01 0.863E+00 -.243E-02 -.144E-02 -.101E-02
0.171E+02 0.171E+02 0.817E+02 -.187E+02 -.194E+02 -.866E+02 0.154E+01 0.230E+01 0.485E+01 -.484E-05 -.296E-03 -.575E-03
-.139E+02 -.513E+02 0.612E+02 0.145E+02 0.542E+02 -.660E+02 -.637E+00 -.295E+01 0.479E+01 0.459E-03 0.125E-02 0.315E-03
-.293E+02 -.614E+02 -.329E+02 0.309E+02 0.640E+02 0.377E+02 -.166E+01 -.260E+01 -.479E+01 -.259E-04 -.196E-03 0.112E-02
-.345E+02 0.761E+02 -.152E+02 0.386E+02 -.798E+02 0.159E+02 -.408E+01 0.375E+01 -.657E+00 -.179E-02 -.414E-03 0.360E-03
0.339E+02 0.190E+02 -.713E+02 -.353E+02 -.172E+02 0.763E+02 0.149E+01 -.186E+01 -.505E+01 -.599E-03 -.205E-03 -.528E-03
0.635E+02 0.575E+02 0.209E+02 -.680E+02 -.601E+02 -.232E+02 0.443E+01 0.258E+01 0.235E+01 -.273E-03 0.617E-03 0.133E-02
-.444E+02 0.725E+02 -.917E+01 0.452E+02 -.779E+02 0.100E+02 -.792E+00 0.546E+01 -.834E+00 0.104E-02 -.212E-03 0.338E-03
-.461E+02 -.231E+00 0.665E+02 0.464E+02 0.127E+01 -.719E+02 -.298E+00 -.104E+01 0.547E+01 0.410E-03 0.190E-03 -.419E-03
-.797E+02 -.250E+02 -.290E+02 0.839E+02 0.278E+02 0.315E+02 -.420E+01 -.280E+01 -.251E+01 0.254E-03 0.999E-03 -.962E-03
0.767E+02 0.331E+02 -.140E+02 -.803E+02 -.374E+02 0.145E+02 0.353E+01 0.426E+01 -.460E+00 -.252E-03 0.229E-03 -.890E-05
0.435E+02 -.577E+02 -.511E+02 -.449E+02 0.616E+02 0.550E+02 0.140E+01 -.389E+01 -.386E+01 -.154E-03 -.296E-03 -.120E-02
0.458E+02 -.444E+02 0.517E+02 -.464E+02 0.467E+02 -.567E+02 0.635E+00 -.227E+01 0.503E+01 -.550E-03 -.118E-02 0.259E-03
0.715E+02 0.147E+03 0.210E+03 -.733E+02 -.146E+03 -.244E+03 0.187E+01 -.574E+00 0.343E+02 -.126E-01 -.255E-01 0.798E-02
-.140E+03 -.180E+02 -.211E+03 0.135E+03 0.264E+02 0.245E+03 0.514E+01 -.841E+01 -.334E+02 -.202E-02 -.936E-02 0.544E-03
0.280E+02 -.112E+03 -.233E+03 -.981E+01 0.117E+03 0.263E+03 -.182E+02 -.460E+01 -.303E+02 -.316E-01 0.331E-03 0.121E-01
-----------------------------------------------------------------------------------------------
0.704E+01 0.688E+01 0.254E+02 0.426E-13 -.284E-13 -.568E-13 -.699E+01 -.684E+01 -.254E+02 -.527E-01 -.328E-01 0.336E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24038 10.40946 10.27462 -0.010235 -0.025518 -0.006275
6.44979 11.39640 8.71009 -0.011019 -0.037682 0.002099
6.95779 12.63760 8.69834 0.022647 0.031971 -0.016537
5.15816 7.93373 10.62784 0.011155 0.007855 -0.011064
8.88079 9.79770 10.53011 -0.010092 -0.006381 -0.006049
3.95551 11.55673 11.15432 -0.023824 0.012800 -0.000332
6.14861 10.94906 7.75523 -0.002161 -0.000422 0.012718
7.08164 13.21122 7.77399 -0.010798 -0.001427 0.007632
7.27831 13.13879 9.61749 -0.000917 0.004437 -0.003247
5.96726 7.19572 10.75655 -0.006103 0.010529 0.001733
4.86590 8.31222 11.62239 0.001182 -0.007285 -0.014828
4.29249 7.43231 10.16969 0.009017 -0.007952 0.010865
9.03195 8.71801 10.69348 -0.014225 -0.006208 -0.007470
8.92600 10.00318 9.44697 0.010498 -0.002126 -0.002907
9.70031 10.34419 11.02036 0.000584 0.000185 0.014294
3.25998 10.70460 11.24446 0.009788 0.001708 -0.005615
3.68405 12.31292 11.90486 -0.013852 0.002025 0.005746
3.83827 12.00178 10.15042 0.007848 0.001357 0.015111
5.57733 8.98580 9.75553 0.008596 0.031735 0.033426
7.64826 10.22094 11.10707 -0.009136 0.007736 -0.009554
5.29903 11.15299 11.40719 0.031047 -0.017336 -0.019743
-----------------------------------------------------------------------------------
total drift: -0.007062 -0.000043 0.000280
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5347836668 eV
energy without entropy= -116.5465359649 energy(sigma->0) = -116.53870110
d Force = 0.1729141E-03[ 0.138E-03, 0.208E-03] d Energy = 0.1755369E-03-0.262E-05
d Force = 0.9001031E-01[ 0.902E-01, 0.898E-01] d Ewald = 0.9001034E-01-0.321E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000176 1 .order -0.000173 -0.000208 -0.000138
(g-gl).g = 0.924E-03 g.g = 0.108E-02 gl.gl = 0.114E-02
g(Force) = 0.108E-02 g(Stress)= 0.000E+00 ortho =-0.337E-04
gamma = 0.81172
trial = 0.19818
opt step = 0.58483 (harmonic = 0.58483) maximal distance =0.00321118
next E = -116.534915 (d E = -0.00031)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 201( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9460079E-05 (-0.6538908E-02)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4818534 magnetization 0.0000000
free energy = -0.116534794273E+03 energy without entropy= -0.116546541783E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 201( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1000746E-03 (-0.1424833E-03)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4819578 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0698
1.0698
free energy = -0.116534894348E+03 energy without entropy= -0.116546640331E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 201( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1178259E-04 (-0.3747088E-05)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4819718 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6563
0.9968 2.3157
free energy = -0.116534882565E+03 energy without entropy= -0.116546628485E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 201( 4) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2983657E-05 (-0.3844567E-05)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4819718 magnetization 0.0000000
free energy = -0.116534885549E+03 energy without entropy= -0.116546631282E+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 -93.7783 2 -58.4256 3 -58.8425 4 -59.5749 5 -59.5236
6 -59.5385 7 -41.8985 8 -42.0586 9 -42.0175 10 -41.8270
11 -41.8755 12 -41.8525 13 -41.7707 14 -41.8295 15 -41.7696
16 -41.7975 17 -41.8008 18 -41.8164 19 -80.3142 20 -80.2413
21 -80.2513
E-fermi : -6.0375 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 -25.4457 1.00000
2 -24.7850 1.00000
3 -24.7617 1.00000
4 -18.7890 1.00000
5 -17.1242 1.00000
6 -16.7026 1.00000
7 -16.4220 1.00000
8 -14.1562 1.00000
9 -12.9128 1.00000
10 -11.8285 1.00000
11 -11.5728 1.00000
12 -11.3944 1.00000
13 -10.8682 1.00000
14 -10.8045 1.00000
15 -10.6701 1.00000
16 -10.4943 1.00000
17 -10.4226 1.00000
18 -10.2304 1.00000
19 -9.6531 1.00000
20 -8.2854 1.00000
21 -7.7387 1.00000
22 -7.5130 1.00000
23 -6.9190 1.00000
24 -6.8151 1.00000
25 -6.7168 1.00001
26 -6.6186 1.00016
27 -6.2057 0.99983
28 -1.6244 -0.00000
29 -0.5403 0.00000
30 -0.1922 0.00000
31 -0.1487 0.00000
32 0.0448 0.00000
33 0.0981 0.00000
34 0.1031 0.00000
35 0.2414 0.00000
36 0.2918 0.00000
37 0.2994 0.00000
38 0.3542 0.00000
39 0.4515 0.00000
40 0.4590 0.00000
41 0.4608 0.00000
42 0.4762 0.00000
43 0.4995 0.00000
44 0.5152 0.00000
45 0.5544 0.00000
46 0.5897 0.00000
47 0.6441 0.00000
48 0.6707 0.00000
49 0.6973 0.00000
50 0.7116 0.00000
51 0.7408 0.00000
52 0.7914 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4457 1.00000
2 -24.7850 1.00000
3 -24.7617 1.00000
4 -18.7890 1.00000
5 -17.1242 1.00000
6 -16.7026 1.00000
7 -16.4220 1.00000
8 -14.1562 1.00000
9 -12.9128 1.00000
10 -11.8285 1.00000
11 -11.5728 1.00000
12 -11.3944 1.00000
13 -10.8682 1.00000
14 -10.8045 1.00000
15 -10.6701 1.00000
16 -10.4943 1.00000
17 -10.4226 1.00000
18 -10.2304 1.00000
19 -9.6531 1.00000
20 -8.2854 1.00000
21 -7.7387 1.00000
22 -7.5130 1.00000
23 -6.9190 1.00000
24 -6.8151 1.00000
25 -6.7168 1.00001
26 -6.6186 1.00016
27 -6.2057 0.99983
28 -1.6244 -0.00000
29 -0.5403 0.00000
30 -0.1922 0.00000
31 -0.1487 0.00000
32 0.0448 0.00000
33 0.0981 0.00000
34 0.1031 0.00000
35 0.2414 0.00000
36 0.2918 0.00000
37 0.2994 0.00000
38 0.3542 0.00000
39 0.4515 0.00000
40 0.4590 0.00000
41 0.4608 0.00000
42 0.4762 0.00000
43 0.4995 0.00000
44 0.5152 0.00000
45 0.5544 0.00000
46 0.5897 0.00000
47 0.6441 0.00000
48 0.6707 0.00000
49 0.6973 0.00000
50 0.7116 0.00000
51 0.7408 0.00000
52 0.7914 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.001
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.001 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.001
0.015 0.021 0.004 8.123 0.001 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.001 8.124 -0.001 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.001
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.001 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.001
0.015 0.021 0.004 8.123 0.001 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.001 8.124 -0.001 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.556 -5.957 -0.670 1.208 -0.139 0.287 -0.509 0.061
-5.957 3.259 0.494 -0.890 0.098 -0.195 0.344 -0.041
-0.670 0.494 5.199 0.617 0.022 -1.627 -0.312 -0.007
1.208 -0.890 0.617 5.385 0.240 -0.311 -1.685 -0.119
-0.139 0.098 0.022 0.240 5.561 -0.007 -0.119 -1.791
0.287 -0.195 -1.627 -0.311 -0.007 0.533 0.136 0.001
-0.509 0.344 -0.312 -1.685 -0.119 0.136 0.549 0.051
0.061 -0.041 -0.007 -0.119 -1.791 0.001 0.051 0.603
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
------------------------ 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 1174.35100 2150.92708 1299.89485 -4.46001 -208.12943 -231.36160
Hartree 1742.61608 2749.14840 2051.30034 -21.81108 -183.44115 -192.58350
E(xc) -215.71916 -215.45829 -215.58889 0.24143 -0.02161 0.00373
Local -3475.07386 -5469.09806 -3924.52141 26.59723 393.64931 422.08585
n-local -87.97522 -93.79750 -95.49996 -1.98002 -1.57709 -1.86324
augment 13.59573 15.36551 15.66018 0.47747 0.23571 0.44581
Kinetic 844.17396 858.82340 864.57572 0.85506 -0.73224 3.17732
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0873330 -3.1453156 -3.2350217 -0.0799195 -0.0164991 -0.0956315
in kB -0.4122046 -0.4199461 -0.4319232 -0.0106704 -0.0022029 -0.0127682
external PRESSURE = -0.4213580 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
-----------------------------------------------------------------------------------------------
-.105E+02 -.297E+02 0.498E+02 0.105E+02 0.307E+02 -.519E+02 0.616E-01 -.110E+01 0.209E+01 -.502E-02 0.193E-03 0.456E-02
0.166E+02 -.514E+01 0.145E+03 -.173E+02 0.269E+01 -.143E+03 0.737E+00 0.243E+01 -.209E+01 -.546E-02 -.138E-02 0.112E-03
-.656E+02 -.187E+03 0.850E+02 0.658E+02 0.187E+03 -.852E+02 -.156E+00 -.411E+00 0.153E+00 -.432E-02 -.279E-03 -.257E-02
0.870E+02 0.212E+03 -.725E+02 -.890E+02 -.217E+03 0.762E+02 0.197E+01 0.501E+01 -.378E+01 -.865E-03 -.308E-02 0.355E-02
-.234E+03 0.625E+02 0.245E+02 0.239E+03 -.644E+02 -.269E+02 -.591E+01 0.194E+01 0.241E+01 -.326E-02 -.278E-02 0.214E-02
0.221E+03 -.979E+02 -.314E+02 -.227E+03 0.999E+02 0.305E+02 0.622E+01 -.202E+01 0.858E+00 0.304E-03 -.891E-03 0.263E-02
0.172E+02 0.171E+02 0.817E+02 -.187E+02 -.194E+02 -.866E+02 0.155E+01 0.230E+01 0.485E+01 -.718E-03 0.467E-04 0.404E-03
-.138E+02 -.512E+02 0.613E+02 0.145E+02 0.542E+02 -.661E+02 -.637E+00 -.296E+01 0.481E+01 -.577E-03 0.148E-03 -.280E-03
-.292E+02 -.614E+02 -.328E+02 0.309E+02 0.641E+02 0.376E+02 -.166E+01 -.261E+01 -.478E+01 -.660E-03 0.366E-03 0.374E-03
-.346E+02 0.760E+02 -.152E+02 0.387E+02 -.798E+02 0.158E+02 -.409E+01 0.374E+01 -.656E+00 0.244E-03 -.991E-03 0.490E-03
0.339E+02 0.190E+02 -.712E+02 -.354E+02 -.172E+02 0.763E+02 0.149E+01 -.186E+01 -.505E+01 -.464E-03 0.364E-03 0.138E-02
0.634E+02 0.575E+02 0.209E+02 -.679E+02 -.601E+02 -.233E+02 0.443E+01 0.258E+01 0.235E+01 -.112E-02 -.828E-03 0.236E-04
-.443E+02 0.725E+02 -.908E+01 0.451E+02 -.780E+02 0.990E+01 -.784E+00 0.546E+01 -.824E+00 -.424E-03 -.551E-03 0.339E-03
-.462E+02 -.280E+00 0.664E+02 0.465E+02 0.133E+01 -.719E+02 -.305E+00 -.105E+01 0.547E+01 -.361E-03 -.688E-03 0.161E-04
-.797E+02 -.249E+02 -.290E+02 0.839E+02 0.277E+02 0.316E+02 -.420E+01 -.279E+01 -.252E+01 -.931E-04 -.185E-03 0.462E-03
0.767E+02 0.331E+02 -.140E+02 -.802E+02 -.374E+02 0.144E+02 0.353E+01 0.427E+01 -.453E+00 -.564E-03 -.417E-03 0.561E-03
0.435E+02 -.576E+02 -.512E+02 -.449E+02 0.615E+02 0.550E+02 0.140E+01 -.389E+01 -.387E+01 -.415E-03 0.127E-03 0.492E-03
0.458E+02 -.445E+02 0.516E+02 -.464E+02 0.468E+02 -.567E+02 0.636E+00 -.228E+01 0.503E+01 -.432E-03 -.128E-04 -.241E-04
0.717E+02 0.147E+03 0.210E+03 -.736E+02 -.147E+03 -.244E+03 0.188E+01 -.550E+00 0.343E+02 0.241E-02 0.133E-01 -.565E-03
-.141E+03 -.182E+02 -.211E+03 0.135E+03 0.267E+02 0.245E+03 0.515E+01 -.848E+01 -.334E+02 -.730E-02 0.663E-04 0.409E-02
0.283E+02 -.113E+03 -.233E+03 -.102E+02 0.118E+03 0.263E+03 -.182E+02 -.466E+01 -.303E+02 0.120E-01 -.377E-02 -.132E-02
-----------------------------------------------------------------------------------------------
0.686E+01 0.691E+01 0.254E+02 0.000E+00 0.711E-13 0.000E+00 -.686E+01 -.691E+01 -.254E+02 -.171E-01 -.126E-02 0.169E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23976 10.41025 10.27506 0.042936 -0.026419 -0.039140
6.44941 11.39653 8.70957 -0.007619 -0.028091 0.013903
6.95746 12.63787 8.69660 0.015685 0.007503 0.013850
5.15879 7.93346 10.62795 0.014766 0.035138 -0.032369
8.88031 9.79693 10.53067 0.002619 0.003097 0.005460
3.95530 11.55705 11.15508 0.009688 0.016172 0.007926
6.14734 10.94874 7.75538 -0.001035 -0.002926 0.006871
7.08098 13.21023 7.77254 -0.006767 0.015804 -0.017732
7.27783 13.13954 9.61563 0.000792 0.004494 -0.006284
5.96915 7.19672 10.75653 -0.011279 0.013756 0.001461
4.86547 8.31175 11.62254 0.004447 -0.009769 -0.024991
4.29380 7.43153 10.16848 0.018179 -0.002878 0.016250
9.02991 8.71683 10.69230 -0.014489 -0.008750 -0.003308
8.92686 10.00325 9.44810 0.010193 0.003691 -0.013915
9.70059 10.34178 11.02240 -0.007222 -0.007034 0.007489
3.26080 10.70429 11.24374 0.008303 -0.002496 -0.004314
3.68356 12.31216 11.90698 -0.007977 -0.007168 0.000514
3.83797 12.00386 10.15211 0.009026 0.000688 0.012494
5.57772 8.98728 9.75525 -0.017343 -0.026135 0.056542
7.64831 10.22173 11.10725 -0.016755 0.004902 -0.014206
5.30048 11.15356 11.40683 -0.046151 0.016422 0.013498
-----------------------------------------------------------------------------------
total drift: -0.013272 -0.007108 0.004796
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5348855489 eV
energy without entropy= -116.5466312818 energy(sigma->0) = -116.53880079
d Force = 0.9460212E-04[-0.793E-04, 0.269E-03] d Energy = 0.1018821E-03-0.728E-05
d Force = 0.1769588E+00[ 0.178E+00, 0.176E+00] d Ewald = 0.1769591E+00-0.241E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 202( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7806584E-06 (-0.3351408E-03)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4819643 magnetization -0.0000000
free energy = -0.116534883346E+03 energy without entropy= -0.116546629461E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 202( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5020715E-05 (-0.7039432E-05)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4819643 magnetization -0.0000000
free energy = -0.116534888367E+03 energy without entropy= -0.116546634573E+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 -93.7789 2 -58.4260 3 -58.8425 4 -59.5738 5 -59.5236
6 -59.5373 7 -41.8976 8 -42.0551 9 -42.0180 10 -41.8268
11 -41.8761 12 -41.8534 13 -41.7697 14 -41.8291 15 -41.7703
16 -41.7968 17 -41.8007 18 -41.8164 19 -80.3140 20 -80.2426
21 -80.2528
E-fermi : -6.0373 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 -25.4465 1.00000
2 -24.7862 1.00000
3 -24.7632 1.00000
4 -18.7890 1.00000
5 -17.1239 1.00000
6 -16.7021 1.00000
7 -16.4216 1.00000
8 -14.1558 1.00000
9 -12.9132 1.00000
10 -11.8291 1.00000
11 -11.5733 1.00000
12 -11.3941 1.00000
13 -10.8683 1.00000
14 -10.8047 1.00000
15 -10.6705 1.00000
16 -10.4945 1.00000
17 -10.4229 1.00000
18 -10.2310 1.00000
19 -9.6535 1.00000
20 -8.2851 1.00000
21 -7.7376 1.00000
22 -7.5125 1.00000
23 -6.9190 1.00000
24 -6.8150 1.00000
25 -6.7167 1.00001
26 -6.6183 1.00016
27 -6.2055 0.99983
28 -1.6244 -0.00000
29 -0.5404 0.00000
30 -0.1922 0.00000
31 -0.1483 0.00000
32 0.0449 0.00000
33 0.0986 0.00000
34 0.1030 0.00000
35 0.2409 0.00000
36 0.2916 0.00000
37 0.2997 0.00000
38 0.3533 0.00000
39 0.4513 0.00000
40 0.4592 0.00000
41 0.4611 0.00000
42 0.4767 0.00000
43 0.4997 0.00000
44 0.5159 0.00000
45 0.5533 0.00000
46 0.5894 0.00000
47 0.6449 0.00000
48 0.6698 0.00000
49 0.6975 0.00000
50 0.7117 0.00000
51 0.7406 0.00000
52 0.7918 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4465 1.00000
2 -24.7862 1.00000
3 -24.7632 1.00000
4 -18.7890 1.00000
5 -17.1239 1.00000
6 -16.7021 1.00000
7 -16.4216 1.00000
8 -14.1558 1.00000
9 -12.9132 1.00000
10 -11.8291 1.00000
11 -11.5733 1.00000
12 -11.3941 1.00000
13 -10.8683 1.00000
14 -10.8047 1.00000
15 -10.6705 1.00000
16 -10.4945 1.00000
17 -10.4229 1.00000
18 -10.2310 1.00000
19 -9.6535 1.00000
20 -8.2851 1.00000
21 -7.7376 1.00000
22 -7.5125 1.00000
23 -6.9190 1.00000
24 -6.8150 1.00000
25 -6.7167 1.00001
26 -6.6183 1.00016
27 -6.2055 0.99983
28 -1.6244 -0.00000
29 -0.5404 0.00000
30 -0.1922 0.00000
31 -0.1483 0.00000
32 0.0449 0.00000
33 0.0986 0.00000
34 0.1030 0.00000
35 0.2409 0.00000
36 0.2916 0.00000
37 0.2997 0.00000
38 0.3533 0.00000
39 0.4513 0.00000
40 0.4592 0.00000
41 0.4611 0.00000
42 0.4767 0.00000
43 0.4997 0.00000
44 0.5159 0.00000
45 0.5533 0.00000
46 0.5894 0.00000
47 0.6449 0.00000
48 0.6698 0.00000
49 0.6975 0.00000
50 0.7117 0.00000
51 0.7406 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.001
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.001 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.001
0.015 0.021 0.004 8.123 0.001 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.001 8.124 -0.001 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.001
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.001 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.001
0.015 0.021 0.004 8.123 0.001 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.001 8.124 -0.001 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.546 -5.950 -0.669 1.205 -0.131 0.287 -0.508 0.058
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total augmentation occupancy for first ion, spin component: 2
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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 1174.51800 2150.92619 1299.76925 -4.31906 -208.26231 -231.36039
Hartree 1742.72471 2749.17071 2051.20033 -21.72596 -183.45979 -192.62584
E(xc) -215.71931 -215.45848 -215.58900 0.24147 -0.02169 0.00343
Local -3475.33832 -5469.11856 -3924.29468 26.37940 393.78589 422.13307
n-local -87.98137 -93.80670 -95.50608 -1.97725 -1.58344 -1.85856
augment 13.59669 15.36737 15.66159 0.47705 0.23638 0.44544
Kinetic 844.17780 858.83608 864.57903 0.84827 -0.72095 3.17656
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0776560 -3.1392378 -3.2354196 -0.0760793 -0.0259086 -0.0862950
in kB -0.4109126 -0.4191346 -0.4319763 -0.0101577 -0.0034592 -0.0115217
external PRESSURE = -0.4206745 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
-----------------------------------------------------------------------------------------------
-.105E+02 -.297E+02 0.498E+02 0.105E+02 0.307E+02 -.519E+02 0.417E-01 -.110E+01 0.211E+01 -.136E-02 -.502E-03 0.770E-03
0.166E+02 -.514E+01 0.145E+03 -.174E+02 0.269E+01 -.143E+03 0.736E+00 0.243E+01 -.209E+01 -.437E-02 -.119E-03 -.255E-02
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0.870E+02 0.212E+03 -.725E+02 -.890E+02 -.217E+03 0.762E+02 0.197E+01 0.500E+01 -.378E+01 0.291E-02 -.108E-02 0.351E-03
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0.435E+02 -.576E+02 -.512E+02 -.449E+02 0.615E+02 0.550E+02 0.140E+01 -.389E+01 -.387E+01 -.460E-03 0.227E-03 0.111E-02
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0.282E+02 -.113E+03 -.233E+03 -.101E+02 0.117E+03 0.263E+03 -.182E+02 -.465E+01 -.303E+02 0.245E-01 -.151E-02 -.932E-02
-----------------------------------------------------------------------------------------------
0.688E+01 0.688E+01 0.254E+02 -.711E-14 -.284E-13 0.000E+00 -.690E+01 -.689E+01 -.254E+02 0.139E-01 0.200E-01 -.142E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23990 10.41007 10.27496 0.031829 -0.025603 -0.032083
6.44949 11.39650 8.70969 -0.009613 -0.030783 0.011083
6.95754 12.63781 8.69700 0.016835 0.012684 0.006629
5.15865 7.93352 10.62793 0.014521 0.028357 -0.027520
8.88042 9.79711 10.53054 -0.000790 0.000429 0.003335
3.95535 11.55698 11.15490 0.001819 0.015391 0.006886
6.14763 10.94881 7.75535 -0.002006 -0.003152 0.007819
7.08113 13.21045 7.77287 -0.008008 0.011978 -0.013320
7.27794 13.13937 9.61605 -0.000137 0.004044 -0.005878
5.96871 7.19650 10.75653 -0.010431 0.013076 0.001631
4.86557 8.31185 11.62250 0.003506 -0.010220 -0.023237
4.29350 7.43171 10.16876 0.016832 -0.004270 0.015239
9.03038 8.71710 10.69257 -0.015012 -0.009649 -0.004116
8.92667 10.00324 9.44784 0.009983 0.002004 -0.011444
9.70052 10.34233 11.02193 -0.005784 -0.006244 0.009627
3.26061 10.70436 11.24390 0.008598 -0.001878 -0.004552
3.68367 12.31233 11.90650 -0.009645 -0.006147 0.001830
3.83804 12.00338 10.15173 0.008459 0.000423 0.014205
5.57763 8.98694 9.75531 -0.010947 -0.009031 0.050866
7.64830 10.22155 11.10720 -0.015234 0.008399 -0.010947
5.30015 11.15343 11.40691 -0.024774 0.010193 0.003947
-----------------------------------------------------------------------------------
total drift: -0.003454 0.004703 0.000617
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5348883666 eV
energy without entropy= -116.5466345727 energy(sigma->0) = -116.53880377
d Force = 0.5511894E-05[-0.707E-05, 0.181E-04] d Energy = 0.2817716E-05 0.269E-05
d Force =-0.4051378E-01[-0.405E-01,-0.406E-01] d Ewald =-0.4051378E-01 0.271E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 203( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1334784E-03 (-0.1072480E-02)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4820856 magnetization -0.0000000
free energy = -0.116535016824E+03 energy without entropy= -0.116546763985E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 203( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1894343E-04 (-0.2272838E-04)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4821619 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0083
1.0083
free energy = -0.116535035768E+03 energy without entropy= -0.116546783833E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 203( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.8371981E-06 (-0.6504821E-06)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4821619 magnetization -0.0000000
free energy = -0.116535034931E+03 energy without entropy= -0.116546782524E+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 -93.7791 2 -58.4269 3 -58.8443 4 -59.5724 5 -59.5244
6 -59.5354 7 -41.9004 8 -42.0598 9 -42.0183 10 -41.8272
11 -41.8740 12 -41.8514 13 -41.7708 14 -41.8273 15 -41.7687
16 -41.7955 17 -41.8028 18 -41.8165 19 -80.3169 20 -80.2440
21 -80.2501
E-fermi : -6.0375 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
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2 -24.7901 1.00000
3 -24.7614 1.00000
4 -18.7863 1.00000
5 -17.1244 1.00000
6 -16.7029 1.00000
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19 -9.6532 1.00000
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23 -6.9174 1.00000
24 -6.8150 1.00000
25 -6.7169 1.00001
26 -6.6181 1.00016
27 -6.2057 0.99983
28 -1.6283 -0.00000
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31 -0.1480 0.00000
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50 0.7138 0.00000
51 0.7417 0.00000
52 0.7935 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.7901 1.00000
3 -24.7614 1.00000
4 -18.7863 1.00000
5 -17.1244 1.00000
6 -16.7029 1.00000
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47 0.6474 0.00000
48 0.6689 0.00000
49 0.6986 0.00000
50 0.7138 0.00000
51 0.7417 0.00000
52 0.7935 0.00000
--------------------------------------------------------------------------------------------------------
soft 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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27.406 38.252 -0.006 0.011 -0.001 -0.011 0.021 -0.001
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0.015 0.021 0.004 8.123 0.001 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.001 8.124 -0.001 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.011 0.021 -0.001
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total augmentation occupancy for first ion, spin component: 1
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1.204 -0.888 0.614 5.385 0.246 -0.310 -1.685 -0.121
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total augmentation occupancy for first ion, spin component: 2
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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 1174.39765 2151.20851 1299.82320 -4.40100 -208.28366 -231.27002
Hartree 1742.68992 2749.35549 2051.27374 -21.85991 -183.42725 -192.61114
E(xc) -215.72186 -215.46056 -215.59173 0.24118 -0.02166 0.00304
Local -3475.19280 -5469.58246 -3924.41844 26.59210 393.76890 422.03575
n-local -87.97919 -93.79839 -95.51246 -1.97350 -1.58582 -1.85067
augment 13.59793 15.36763 15.66432 0.47727 0.23624 0.44474
Kinetic 844.18997 858.81596 864.61824 0.84839 -0.72216 3.17549
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0742216 -3.1496729 -3.1989903 -0.0754634 -0.0354175 -0.0728044
in kB -0.4104540 -0.4205279 -0.4271125 -0.0100755 -0.0047288 -0.0097205
external PRESSURE = -0.4193648 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
-----------------------------------------------------------------------------------------------
-.105E+02 -.297E+02 0.498E+02 0.105E+02 0.308E+02 -.519E+02 0.349E-01 -.108E+01 0.212E+01 0.105E-03 -.141E-02 -.172E-02
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0.435E+02 -.576E+02 -.512E+02 -.450E+02 0.615E+02 0.551E+02 0.140E+01 -.389E+01 -.387E+01 -.330E-03 0.372E-03 -.227E-03
0.458E+02 -.445E+02 0.516E+02 -.464E+02 0.468E+02 -.567E+02 0.635E+00 -.228E+01 0.503E+01 -.385E-03 -.655E-03 -.907E-03
0.717E+02 0.147E+03 0.210E+03 -.737E+02 -.147E+03 -.244E+03 0.189E+01 -.571E+00 0.343E+02 -.132E-02 -.133E-01 -.167E-01
-.141E+03 -.183E+02 -.211E+03 0.135E+03 0.268E+02 0.245E+03 0.514E+01 -.849E+01 -.334E+02 0.851E-02 -.102E-01 0.114E-02
0.282E+02 -.113E+03 -.232E+03 -.101E+02 0.117E+03 0.263E+03 -.182E+02 -.465E+01 -.303E+02 -.428E-02 -.753E-02 -.105E-02
-----------------------------------------------------------------------------------------------
0.689E+01 0.694E+01 0.254E+02 0.568E-13 -.284E-13 -.114E-12 -.690E+01 -.691E+01 -.254E+02 -.197E-03 -.375E-01 -.220E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24008 10.41003 10.27471 0.023034 -0.011321 -0.019297
6.44924 11.39617 8.70964 0.006203 0.006574 0.008973
6.95763 12.63807 8.69646 -0.001009 -0.024888 0.006774
5.15905 7.93378 10.62763 0.009286 0.019567 -0.017768
8.88024 9.79684 10.53079 0.001137 0.000301 0.002540
3.95530 11.55728 11.15526 0.008810 0.006950 0.008053
6.14715 10.94866 7.75550 -0.002737 -0.005296 0.002911
7.08080 13.21025 7.77219 -0.007134 0.014371 -0.016056
7.27777 13.13968 9.61532 0.003338 0.007492 -0.000959
5.96926 7.19701 10.75655 -0.008315 0.012116 0.000895
4.86546 8.31156 11.62227 0.003694 -0.008731 -0.021669
4.29417 7.43138 10.16851 0.016790 -0.003009 0.013201
9.02947 8.71656 10.69210 -0.015308 -0.006875 -0.002217
8.92710 10.00329 9.44810 0.009329 0.003396 -0.009828
9.70055 10.34139 11.02277 -0.007794 -0.007652 0.008095
3.26101 10.70422 11.24359 0.007292 -0.000481 -0.003953
3.68338 12.31199 11.90728 -0.009035 -0.004147 0.004010
3.83804 12.00413 10.15250 0.007215 0.003691 0.008164
5.57763 8.98735 9.75585 -0.012190 -0.015149 0.037586
7.64813 10.22194 11.10713 -0.006679 0.003872 -0.010864
5.30035 11.15376 11.40683 -0.025927 0.009220 0.001407
-----------------------------------------------------------------------------------
total drift: -0.007028 -0.001732 0.001183
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5350349306 eV
energy without entropy= -116.5467825243 energy(sigma->0) = -116.53895080
d Force = 0.1485170E-03[ 0.117E-03, 0.180E-03] d Energy = 0.1465640E-03 0.195E-05
d Force =-0.2159301E+00[-0.216E+00,-0.216E+00] d Ewald =-0.2159301E+00 0.201E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000147 1 .order -0.000149 -0.000180 -0.000117
(g-gl).g = 0.574E-03 g.g = 0.656E-03 gl.gl = 0.108E-02
g(Force) = 0.656E-03 g(Stress)= 0.000E+00 ortho = 0.802E-04
gamma = 0.53264
trial = 0.25787
opt step = 0.73565 (harmonic = 0.73565) maximal distance =0.00240650
next E = -116.535145 (d E = -0.00026)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 204( 1) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6274664E-04 (-0.3640175E-02)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4822863 magnetization -0.0000000
free energy = -0.116535098514E+03 energy without entropy= -0.116546847544E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 204( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.5100560E-04 (-0.7280861E-04)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4824188 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1017
1.1017
free energy = -0.116535149520E+03 energy without entropy= -0.116546900701E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 204( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.4553593E-05 (-0.2559613E-05)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4824188 magnetization 0.0000000
free energy = -0.116535144966E+03 energy without entropy= -0.116546895544E+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 -93.7770 2 -58.4277 3 -58.8464 4 -59.5728 5 -59.5256
6 -59.5329 7 -41.9039 8 -42.0648 9 -42.0219 10 -41.8274
11 -41.8716 12 -41.8499 13 -41.7711 14 -41.8260 15 -41.7676
16 -41.7940 17 -41.8046 18 -41.8179 19 -80.3219 20 -80.2455
21 -80.2439
E-fermi : -6.0374 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 -25.4504 1.00000
2 -24.7971 1.00000
3 -24.7574 1.00000
4 -18.7810 1.00000
5 -17.1251 1.00000
6 -16.7047 1.00000
7 -16.4208 1.00000
8 -14.1636 1.00000
9 -12.9143 1.00000
10 -11.8372 1.00000
11 -11.5712 1.00000
12 -11.3942 1.00000
13 -10.8688 1.00000
14 -10.8063 1.00000
15 -10.6706 1.00000
16 -10.4954 1.00000
17 -10.4223 1.00000
18 -10.2284 1.00000
19 -9.6525 1.00000
20 -8.2899 1.00000
21 -7.7383 1.00000
22 -7.5142 1.00000
23 -6.9142 1.00000
24 -6.8147 1.00000
25 -6.7171 1.00001
26 -6.6171 1.00016
27 -6.2056 0.99983
28 -1.6349 -0.00000
29 -0.5402 0.00000
30 -0.1889 0.00000
31 -0.1481 0.00000
32 0.0464 0.00000
33 0.0988 0.00000
34 0.1061 0.00000
35 0.2438 0.00000
36 0.2956 0.00000
37 0.2995 0.00000
38 0.3558 0.00000
39 0.4564 0.00000
40 0.4634 0.00000
41 0.4658 0.00000
42 0.4791 0.00000
43 0.5008 0.00000
44 0.5195 0.00000
45 0.5563 0.00000
46 0.5924 0.00000
47 0.6513 0.00000
48 0.6697 0.00000
49 0.6991 0.00000
50 0.7178 0.00000
51 0.7440 0.00000
52 0.7960 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4504 1.00000
2 -24.7971 1.00000
3 -24.7574 1.00000
4 -18.7810 1.00000
5 -17.1251 1.00000
6 -16.7047 1.00000
7 -16.4208 1.00000
8 -14.1636 1.00000
9 -12.9143 1.00000
10 -11.8372 1.00000
11 -11.5712 1.00000
12 -11.3942 1.00000
13 -10.8688 1.00000
14 -10.8063 1.00000
15 -10.6706 1.00000
16 -10.4954 1.00000
17 -10.4223 1.00000
18 -10.2284 1.00000
19 -9.6525 1.00000
20 -8.2899 1.00000
21 -7.7383 1.00000
22 -7.5142 1.00000
23 -6.9142 1.00000
24 -6.8147 1.00000
25 -6.7171 1.00001
26 -6.6171 1.00016
27 -6.2056 0.99983
28 -1.6349 -0.00000
29 -0.5402 0.00000
30 -0.1889 0.00000
31 -0.1481 0.00000
32 0.0464 0.00000
33 0.0988 0.00000
34 0.1061 0.00000
35 0.2438 0.00000
36 0.2956 0.00000
37 0.2995 0.00000
38 0.3558 0.00000
39 0.4564 0.00000
40 0.4634 0.00000
41 0.4658 0.00000
42 0.4791 0.00000
43 0.5008 0.00000
44 0.5195 0.00000
45 0.5563 0.00000
46 0.5924 0.00000
47 0.6512 0.00000
48 0.6697 0.00000
49 0.6991 0.00000
50 0.7178 0.00000
51 0.7440 0.00000
52 0.7960 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.000 -0.012 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.012 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.000 -0.012 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.012 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.577 -5.969 -0.687 1.199 -0.133 0.294 -0.506 0.058
-5.969 3.266 0.504 -0.885 0.094 -0.199 0.343 -0.039
-0.687 0.504 5.213 0.613 0.033 -1.632 -0.310 -0.011
1.199 -0.885 0.613 5.389 0.252 -0.310 -1.687 -0.124
-0.133 0.094 0.033 0.252 5.569 -0.011 -0.124 -1.794
0.294 -0.199 -1.632 -0.310 -0.011 0.535 0.135 0.003
-0.506 0.343 -0.310 -1.687 -0.124 0.135 0.550 0.052
0.058 -0.039 -0.011 -0.124 -1.794 0.003 0.052 0.604
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000
------------------------ 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 1174.17372 2151.73188 1299.92278 -4.55267 -208.32305 -231.10208
Hartree 1742.62845 2749.68817 2051.39269 -22.09505 -183.37055 -192.58663
E(xc) -215.72670 -215.46451 -215.59671 0.24065 -0.02162 0.00227
Local -3474.92798 -5470.43371 -3924.62941 26.97255 393.74301 421.85871
n-local -87.97358 -93.78436 -95.52469 -1.96545 -1.58965 -1.83455
augment 13.60007 15.36794 15.66900 0.47755 0.23603 0.44335
Kinetic 844.20982 858.77956 864.68916 0.84408 -0.72536 3.17146
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0720499 -3.1708838 -3.1330374 -0.0783291 -0.0511876 -0.0474643
in kB -0.4101641 -0.4233599 -0.4183068 -0.0104581 -0.0068343 -0.0063372
external PRESSURE = -0.4172769 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
-----------------------------------------------------------------------------------------------
-.105E+02 -.299E+02 0.498E+02 0.105E+02 0.309E+02 -.520E+02 0.195E-01 -.104E+01 0.214E+01 0.895E-03 -.397E-02 -.370E-02
0.165E+02 -.546E+01 0.145E+03 -.172E+02 0.308E+01 -.143E+03 0.757E+00 0.246E+01 -.210E+01 0.470E-02 0.340E-02 -.329E-03
-.656E+02 -.186E+03 0.851E+02 0.657E+02 0.187E+03 -.853E+02 -.180E+00 -.448E+00 0.146E+00 -.480E-03 -.664E-02 0.472E-02
0.871E+02 0.213E+03 -.724E+02 -.890E+02 -.218E+03 0.762E+02 0.197E+01 0.501E+01 -.377E+01 -.438E-02 -.173E-02 -.170E-02
-.234E+03 0.626E+02 0.244E+02 0.239E+03 -.645E+02 -.268E+02 -.591E+01 0.194E+01 0.240E+01 0.366E-02 0.234E-02 -.439E-02
0.221E+03 -.979E+02 -.315E+02 -.227E+03 0.999E+02 0.307E+02 0.621E+01 -.203E+01 0.856E+00 -.187E-02 -.343E-02 -.481E-02
0.172E+02 0.171E+02 0.818E+02 -.188E+02 -.194E+02 -.866E+02 0.155E+01 0.230E+01 0.486E+01 0.578E-03 -.635E-03 -.634E-03
-.138E+02 -.512E+02 0.613E+02 0.144E+02 0.542E+02 -.661E+02 -.632E+00 -.296E+01 0.481E+01 0.604E-03 0.774E-03 0.237E-03
-.292E+02 -.615E+02 -.328E+02 0.309E+02 0.641E+02 0.376E+02 -.166E+01 -.261E+01 -.479E+01 0.444E-03 -.436E-03 0.125E-02
-.346E+02 0.761E+02 -.152E+02 0.387E+02 -.798E+02 0.159E+02 -.409E+01 0.374E+01 -.662E+00 -.102E-02 -.658E-03 -.290E-03
0.340E+02 0.191E+02 -.713E+02 -.355E+02 -.173E+02 0.763E+02 0.150E+01 -.185E+01 -.505E+01 -.266E-03 -.675E-03 -.726E-03
0.634E+02 0.576E+02 0.209E+02 -.678E+02 -.602E+02 -.233E+02 0.442E+01 0.259E+01 0.235E+01 -.448E-03 0.758E-03 0.405E-03
-.442E+02 0.726E+02 -.899E+01 0.450E+02 -.780E+02 0.981E+01 -.776E+00 0.546E+01 -.814E+00 0.129E-02 0.622E-03 -.231E-03
-.463E+02 -.316E+00 0.664E+02 0.466E+02 0.137E+01 -.719E+02 -.312E+00 -.105E+01 0.547E+01 -.164E-03 -.208E-03 0.135E-03
-.797E+02 -.248E+02 -.291E+02 0.839E+02 0.276E+02 0.316E+02 -.420E+01 -.278E+01 -.252E+01 -.753E-04 0.840E-03 -.197E-02
0.767E+02 0.332E+02 -.139E+02 -.802E+02 -.375E+02 0.143E+02 0.352E+01 0.428E+01 -.445E+00 -.954E-03 -.670E-03 -.689E-03
0.436E+02 -.575E+02 -.512E+02 -.450E+02 0.614E+02 0.551E+02 0.140E+01 -.388E+01 -.388E+01 -.404E-03 0.800E-03 -.757E-03
0.458E+02 -.446E+02 0.516E+02 -.464E+02 0.469E+02 -.567E+02 0.635E+00 -.229E+01 0.504E+01 -.441E-03 -.138E-02 -.190E-02
0.719E+02 0.147E+03 0.209E+03 -.738E+02 -.147E+03 -.244E+03 0.192E+01 -.615E+00 0.343E+02 -.159E-02 -.250E-01 -.276E-01
-.141E+03 -.185E+02 -.211E+03 0.136E+03 0.270E+02 0.245E+03 0.513E+01 -.854E+01 -.334E+02 0.136E-01 -.194E-01 0.480E-03
0.282E+02 -.113E+03 -.232E+03 -.101E+02 0.118E+03 0.263E+03 -.182E+02 -.465E+01 -.302E+02 -.912E-02 -.136E-01 -.179E-02
-----------------------------------------------------------------------------------------------
0.690E+01 0.701E+01 0.254E+02 -.711E-13 0.142E-13 0.000E+00 -.691E+01 -.695E+01 -.254E+02 0.456E-02 -.689E-01 -.443E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24041 10.40996 10.27426 0.007049 0.017411 0.004360
6.44876 11.39555 8.70955 0.037267 0.077939 0.005949
6.95780 12.63854 8.69547 -0.034849 -0.097309 0.008342
5.15980 7.93427 10.62707 -0.001651 0.003012 0.000774
8.87990 9.79634 10.53123 0.003862 0.000858 0.000277
3.95521 11.55784 11.15591 0.021416 -0.009006 0.011148
6.14626 10.94838 7.75578 -0.004411 -0.009749 -0.006786
7.08019 13.20988 7.77092 -0.005650 0.018838 -0.022481
7.27745 13.14026 9.61397 0.009278 0.013062 0.007498
5.97026 7.19797 10.75657 -0.004780 0.010401 -0.000315
4.86527 8.31101 11.62183 0.003775 -0.007228 -0.020081
4.29542 7.43076 10.16807 0.017869 -0.000685 0.009879
9.02778 8.71556 10.69123 -0.016234 -0.002805 0.000913
8.92790 10.00338 9.44859 0.008480 0.005773 -0.006194
9.70060 10.33966 11.02434 -0.011968 -0.011544 0.005433
3.26174 10.70397 11.24301 0.005284 0.001851 -0.003282
3.68284 12.31134 11.90872 -0.008361 -0.001388 0.008368
3.83804 12.00551 10.15395 0.004556 0.009578 -0.002129
5.57764 8.98812 9.75683 -0.015195 -0.025972 0.010675
7.64781 10.22266 11.10700 0.011753 -0.002513 -0.008934
5.30074 11.15438 11.40669 -0.027489 0.009478 -0.003413
-----------------------------------------------------------------------------------
total drift: -0.010204 -0.006431 0.001922
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5351449664 eV
energy without entropy= -116.5468955438 energy(sigma->0) = -116.53906183
d Force = 0.1116322E-03[ 0.657E-05, 0.217E-03] d Energy = 0.1100358E-03 0.160E-05
d Force =-0.3989938E+00[-0.398E+00,-0.400E+00] d Ewald =-0.3989940E+00 0.144E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 205( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.9412584E-04 (-0.4533132E-03)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4825420 magnetization 0.0000000
free energy = -0.116535243646E+03 energy without entropy= -0.116546997902E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 205( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4257238E-05 (-0.8064449E-05)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4825420 magnetization 0.0000000
free energy = -0.116535247903E+03 energy without entropy= -0.116547003259E+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 -93.7763 2 -58.4286 3 -58.8462 4 -59.5741 5 -59.5262
6 -59.5317 7 -41.9019 8 -42.0607 9 -42.0202 10 -41.8276
11 -41.8722 12 -41.8505 13 -41.7710 14 -41.8261 15 -41.7685
16 -41.7928 17 -41.8035 18 -41.8169 19 -80.3250 20 -80.2456
21 -80.2416
E-fermi : -6.0374 XC(G=0): -0.2568 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4519 1.00000
2 -24.8006 1.00000
3 -24.7569 1.00000
4 -18.7834 1.00000
5 -17.1253 1.00000
6 -16.7056 1.00000
7 -16.4200 1.00000
8 -14.1621 1.00000
9 -12.9146 1.00000
10 -11.8398 1.00000
11 -11.5711 1.00000
12 -11.3936 1.00000
13 -10.8695 1.00000
14 -10.8076 1.00000
15 -10.6708 1.00000
16 -10.4961 1.00000
17 -10.4227 1.00000
18 -10.2281 1.00000
19 -9.6543 1.00000
20 -8.2883 1.00000
21 -7.7378 1.00000
22 -7.5143 1.00000
23 -6.9155 1.00000
24 -6.8137 1.00000
25 -6.7171 1.00001
26 -6.6159 1.00017
27 -6.2056 0.99982
28 -1.6333 -0.00000
29 -0.5401 0.00000
30 -0.1884 0.00000
31 -0.1481 0.00000
32 0.0463 0.00000
33 0.0978 0.00000
34 0.1066 0.00000
35 0.2443 0.00000
36 0.2967 0.00000
37 0.2980 0.00000
38 0.3560 0.00000
39 0.4568 0.00000
40 0.4637 0.00000
41 0.4666 0.00000
42 0.4784 0.00000
43 0.5005 0.00000
44 0.5191 0.00000
45 0.5559 0.00000
46 0.5927 0.00000
47 0.6521 0.00000
48 0.6692 0.00000
49 0.6986 0.00000
50 0.7183 0.00000
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52 0.7955 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.8006 1.00000
3 -24.7569 1.00000
4 -18.7834 1.00000
5 -17.1253 1.00000
6 -16.7056 1.00000
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10 -11.8398 1.00000
11 -11.5711 1.00000
12 -11.3936 1.00000
13 -10.8695 1.00000
14 -10.8076 1.00000
15 -10.6708 1.00000
16 -10.4961 1.00000
17 -10.4227 1.00000
18 -10.2281 1.00000
19 -9.6543 1.00000
20 -8.2883 1.00000
21 -7.7378 1.00000
22 -7.5143 1.00000
23 -6.9155 1.00000
24 -6.8137 1.00000
25 -6.7171 1.00001
26 -6.6159 1.00017
27 -6.2056 0.99982
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31 -0.1481 0.00000
32 0.0463 0.00000
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35 0.2443 0.00000
36 0.2967 0.00000
37 0.2979 0.00000
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47 0.6521 0.00000
48 0.6692 0.00000
49 0.6986 0.00000
50 0.7183 0.00000
51 0.7439 0.00000
52 0.7955 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.251 -0.006 0.011 -0.000 -0.012 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.012 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.251 -0.006 0.011 -0.000 -0.012 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.012 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
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total augmentation occupancy for first ion, spin component: 1
11.583 -5.973 -0.692 1.196 -0.130 0.296 -0.505 0.057
-5.973 3.268 0.507 -0.883 0.093 -0.201 0.342 -0.038
-0.692 0.507 5.217 0.612 0.035 -1.634 -0.310 -0.012
1.196 -0.883 0.612 5.388 0.256 -0.309 -1.686 -0.125
-0.130 0.093 0.035 0.256 5.571 -0.012 -0.125 -1.795
0.296 -0.201 -1.634 -0.309 -0.012 0.536 0.135 0.004
-0.505 0.342 -0.310 -1.686 -0.125 0.135 0.550 0.053
0.057 -0.038 -0.012 -0.125 -1.795 0.004 0.053 0.605
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
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0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
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0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
------------------------ 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 1174.19318 2152.05477 1299.82893 -4.58242 -208.39783 -231.08906
Hartree 1742.64930 2749.85577 2051.43573 -22.17893 -183.38072 -192.60541
E(xc) -215.73049 -215.46770 -215.60062 0.24063 -0.02159 0.00198
Local -3474.96484 -5470.88963 -3924.60399 27.09896 393.82385 421.86840
n-local -87.98156 -93.79275 -95.53949 -1.96315 -1.59099 -1.82744
augment 13.60055 15.36759 15.67083 0.47752 0.23615 0.44301
Kinetic 844.23806 858.77969 864.73913 0.83725 -0.72639 3.17072
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0516621 -3.1481146 -3.1253214 -0.0701322 -0.0575141 -0.0378067
in kB -0.4074420 -0.4203198 -0.4172766 -0.0093637 -0.0076790 -0.0050478
external PRESSURE = -0.4150128 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
-----------------------------------------------------------------------------------------------
-.105E+02 -.299E+02 0.499E+02 0.105E+02 0.310E+02 -.520E+02 0.700E-02 -.103E+01 0.214E+01 0.209E-02 -.284E-02 -.200E-02
0.165E+02 -.541E+01 0.145E+03 -.173E+02 0.302E+01 -.143E+03 0.754E+00 0.245E+01 -.210E+01 -.343E-03 -.738E-02 -.680E-03
-.656E+02 -.187E+03 0.852E+02 0.658E+02 0.187E+03 -.853E+02 -.179E+00 -.439E+00 0.144E+00 0.468E-02 0.685E-02 0.196E-02
0.871E+02 0.213E+03 -.724E+02 -.890E+02 -.218E+03 0.762E+02 0.197E+01 0.501E+01 -.377E+01 -.241E-02 -.290E-02 -.675E-03
-.234E+03 0.626E+02 0.244E+02 0.239E+03 -.646E+02 -.268E+02 -.591E+01 0.194E+01 0.240E+01 0.725E-03 0.161E-02 -.286E-02
0.221E+03 -.979E+02 -.316E+02 -.227E+03 0.999E+02 0.307E+02 0.621E+01 -.203E+01 0.853E+00 -.153E-02 -.193E-02 -.395E-02
0.172E+02 0.171E+02 0.817E+02 -.188E+02 -.194E+02 -.866E+02 0.155E+01 0.230E+01 0.486E+01 0.194E-03 -.117E-02 -.447E-03
-.138E+02 -.512E+02 0.613E+02 0.144E+02 0.541E+02 -.661E+02 -.630E+00 -.295E+01 0.481E+01 0.659E-03 0.567E-03 0.107E-02
-.292E+02 -.615E+02 -.328E+02 0.309E+02 0.641E+02 0.376E+02 -.166E+01 -.261E+01 -.479E+01 0.411E-03 -.635E-04 0.115E-03
-.346E+02 0.761E+02 -.152E+02 0.387E+02 -.798E+02 0.159E+02 -.409E+01 0.374E+01 -.663E+00 0.230E-03 -.129E-02 -.100E-03
0.340E+02 0.191E+02 -.713E+02 -.355E+02 -.173E+02 0.763E+02 0.150E+01 -.185E+01 -.505E+01 -.341E-03 -.820E-04 0.715E-03
0.634E+02 0.577E+02 0.209E+02 -.678E+02 -.602E+02 -.233E+02 0.442E+01 0.259E+01 0.235E+01 -.118E-02 -.188E-03 -.270E-03
-.442E+02 0.726E+02 -.897E+01 0.449E+02 -.780E+02 0.978E+01 -.772E+00 0.546E+01 -.811E+00 0.807E-03 0.500E-03 -.165E-03
-.463E+02 -.327E+00 0.664E+02 0.466E+02 0.138E+01 -.719E+02 -.314E+00 -.105E+01 0.547E+01 -.364E-03 -.198E-03 0.131E-03
-.797E+02 -.248E+02 -.291E+02 0.839E+02 0.275E+02 0.317E+02 -.420E+01 -.278E+01 -.252E+01 -.962E-04 0.643E-03 -.125E-02
0.767E+02 0.332E+02 -.139E+02 -.802E+02 -.375E+02 0.143E+02 0.352E+01 0.428E+01 -.442E+00 -.656E-03 -.529E-03 -.508E-03
0.436E+02 -.575E+02 -.513E+02 -.450E+02 0.614E+02 0.552E+02 0.140E+01 -.388E+01 -.388E+01 -.161E-03 0.575E-03 -.556E-03
0.458E+02 -.446E+02 0.516E+02 -.464E+02 0.469E+02 -.567E+02 0.635E+00 -.229E+01 0.504E+01 -.191E-03 -.995E-03 -.144E-02
0.719E+02 0.147E+03 0.209E+03 -.739E+02 -.146E+03 -.244E+03 0.193E+01 -.639E+00 0.342E+02 0.706E-02 -.258E-02 -.233E-01
-.141E+03 -.185E+02 -.211E+03 0.136E+03 0.271E+02 0.245E+03 0.513E+01 -.855E+01 -.334E+02 0.626E-02 -.115E-01 0.195E-02
0.282E+02 -.113E+03 -.232E+03 -.100E+02 0.118E+03 0.263E+03 -.182E+02 -.464E+01 -.302E+02 0.454E-02 -.133E-01 -.834E-03
-----------------------------------------------------------------------------------------------
0.691E+01 0.700E+01 0.254E+02 -.142E-13 -.284E-13 0.171E-12 -.694E+01 -.697E+01 -.254E+02 0.204E-01 -.362E-01 -.331E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24056 10.41001 10.27411 -0.000578 0.028352 0.009081
6.44875 11.39567 8.70955 0.029597 0.059228 0.000664
6.95771 12.63829 8.69515 -0.028059 -0.073861 0.004052
5.16006 7.93445 10.62687 -0.003142 -0.003665 0.008631
8.87980 9.79617 10.53139 0.004511 -0.001593 -0.002060
3.95527 11.55800 11.15619 0.020183 -0.010857 0.009444
6.14593 10.94824 7.75585 -0.002792 -0.008081 -0.003776
7.07994 13.20983 7.77037 -0.006702 0.013532 -0.016042
7.27737 13.14053 9.61352 0.008706 0.009770 0.005439
5.97059 7.19836 10.75658 -0.003321 0.008714 -0.000295
4.86521 8.31078 11.62159 0.003059 -0.006312 -0.017193
4.29595 7.43054 10.16795 0.016560 -0.000984 0.008213
9.02711 8.71520 10.69093 -0.015851 -0.001288 0.001908
8.92822 10.00344 9.44873 0.008212 0.005875 -0.003523
9.70057 10.33899 11.02492 -0.012157 -0.012147 0.004553
3.26203 10.70389 11.24279 0.004241 0.002111 -0.002858
3.68261 12.31111 11.90927 -0.007784 -0.001192 0.009083
3.83806 12.00604 10.15445 0.003545 0.010092 -0.003895
5.57757 8.98827 9.75723 -0.012973 -0.020411 0.000854
7.64775 10.22290 11.10691 0.015662 -0.004576 -0.006428
5.30075 11.15464 11.40662 -0.020917 0.007293 -0.005852
-----------------------------------------------------------------------------------
total drift: -0.009203 0.000156 0.000298
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5352479031 eV
energy without entropy= -116.5470032587 energy(sigma->0) = -116.53916635
d Force = 0.9912484E-04[ 0.872E-04, 0.111E-03] d Energy = 0.1029367E-03-0.381E-05
d Force =-0.2485129E+00[-0.248E+00,-0.249E+00] d Ewald =-0.2485129E+00 0.619E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000103 1 .order -0.000099 -0.000111 -0.000087
(g-gl).g = 0.123E-02 g.g = 0.120E-02 gl.gl = 0.656E-03
g(Force) = 0.120E-02 g(Stress)= 0.000E+00 ortho = 0.138E-04
gamma = 1.87353
trial = 0.09078
opt step = 0.36312 (harmonic = 0.42253) maximal distance =0.00232070
next E = -116.535403 (d E = -0.00026)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 206( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1083616E-03 (-0.4182700E-02)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4831257 magnetization 0.0000000
free energy = -0.116535352007E+03 energy without entropy= -0.116547118969E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 206( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4873772E-04 (-0.8068383E-04)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4833465 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2829
1.2829
free energy = -0.116535400745E+03 energy without entropy= -0.116547168552E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 206( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.2890110E-05 (-0.3998300E-05)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4833465 magnetization -0.0000000
free energy = -0.116535397855E+03 energy without entropy= -0.116547165044E+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 -93.7770 2 -58.4270 3 -58.8470 4 -59.5704 5 -59.5287
6 -59.5283 7 -41.8991 8 -42.0538 9 -42.0161 10 -41.8270
11 -41.8712 12 -41.8497 13 -41.7715 14 -41.8250 15 -41.7698
16 -41.7896 17 -41.8024 18 -41.8147 19 -80.3275 20 -80.2489
21 -80.2374
E-fermi : -6.0375 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 -25.4564 1.00000
2 -24.8091 1.00000
3 -24.7571 1.00000
4 -18.7885 1.00000
5 -17.1261 1.00000
6 -16.7062 1.00000
7 -16.4189 1.00000
8 -14.1600 1.00000
9 -12.9159 1.00000
10 -11.8458 1.00000
11 -11.5718 1.00000
12 -11.3929 1.00000
13 -10.8708 1.00000
14 -10.8100 1.00000
15 -10.6721 1.00000
16 -10.4975 1.00000
17 -10.4229 1.00000
18 -10.2284 1.00000
19 -9.6590 1.00000
20 -8.2847 1.00000
21 -7.7351 1.00000
22 -7.5146 1.00000
23 -6.9190 1.00000
24 -6.8113 1.00000
25 -6.7167 1.00001
26 -6.6129 1.00018
27 -6.2057 0.99981
28 -1.6293 -0.00000
29 -0.5397 0.00000
30 -0.1871 0.00000
31 -0.1478 0.00000
32 0.0459 0.00000
33 0.0972 0.00000
34 0.1065 0.00000
35 0.2433 0.00000
36 0.2950 0.00000
37 0.2968 0.00000
38 0.3560 0.00000
39 0.4575 0.00000
40 0.4634 0.00000
41 0.4664 0.00000
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48 0.6668 0.00000
49 0.6950 0.00000
50 0.7165 0.00000
51 0.7413 0.00000
52 0.7940 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4564 1.00000
2 -24.8091 1.00000
3 -24.7571 1.00000
4 -18.7885 1.00000
5 -17.1261 1.00000
6 -16.7062 1.00000
7 -16.4189 1.00000
8 -14.1600 1.00000
9 -12.9159 1.00000
10 -11.8458 1.00000
11 -11.5718 1.00000
12 -11.3929 1.00000
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14 -10.8100 1.00000
15 -10.6721 1.00000
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18 -10.2284 1.00000
19 -9.6590 1.00000
20 -8.2847 1.00000
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22 -7.5146 1.00000
23 -6.9190 1.00000
24 -6.8113 1.00000
25 -6.7167 1.00001
26 -6.6129 1.00018
27 -6.2057 0.99981
28 -1.6293 -0.00000
29 -0.5397 0.00000
30 -0.1871 0.00000
31 -0.1478 0.00000
32 0.0459 0.00000
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35 0.2433 0.00000
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48 0.6668 0.00000
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50 0.7165 0.00000
51 0.7413 0.00000
52 0.7940 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.000 -0.012 0.021 -0.001
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0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
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0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.000 -0.012 0.021 -0.001
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0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.012 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.588 -5.976 -0.697 1.195 -0.126 0.298 -0.505 0.056
-5.976 3.270 0.511 -0.882 0.091 -0.202 0.342 -0.037
-0.697 0.511 5.220 0.608 0.039 -1.635 -0.309 -0.014
1.195 -0.882 0.608 5.388 0.261 -0.308 -1.686 -0.127
-0.126 0.091 0.039 0.261 5.575 -0.014 -0.127 -1.796
0.298 -0.202 -1.635 -0.308 -0.014 0.536 0.135 0.004
-0.505 0.342 -0.309 -1.686 -0.127 0.135 0.550 0.054
0.056 -0.037 -0.014 -0.127 -1.796 0.004 0.054 0.605
total augmentation occupancy for first ion, spin component: 2
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0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
------------------------ 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 1174.25051 2153.02358 1299.54703 -4.67164 -208.62300 -231.05018
Hartree 1742.69007 2750.32837 2051.55673 -22.44807 -183.40340 -192.65715
E(xc) -215.74282 -215.47810 -215.61359 0.24062 -0.02146 0.00121
Local -3475.05947 -5472.21904 -3924.53743 27.50247 394.05509 421.88952
n-local -87.99836 -93.79980 -95.56325 -1.95621 -1.60001 -1.81175
augment 13.60141 15.36625 15.67620 0.47757 0.23629 0.44193
Kinetic 844.29825 858.76564 864.86105 0.82431 -0.73030 3.16766
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0162688 -3.0689513 -3.1291192 -0.0309587 -0.0867799 -0.0187575
in kB -0.4027165 -0.4097503 -0.4177837 -0.0041334 -0.0115864 -0.0025044
external PRESSURE = -0.4100835 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
-----------------------------------------------------------------------------------------------
-.104E+02 -.300E+02 0.499E+02 0.104E+02 0.311E+02 -.520E+02 -.232E-01 -.101E+01 0.215E+01 0.201E-02 -.513E-02 -.530E-02
0.166E+02 -.527E+01 0.145E+03 -.173E+02 0.285E+01 -.143E+03 0.747E+00 0.243E+01 -.211E+01 0.920E-04 -.861E-02 -.965E-04
-.658E+02 -.187E+03 0.853E+02 0.659E+02 0.187E+03 -.855E+02 -.172E+00 -.407E+00 0.139E+00 0.275E-02 0.465E-03 0.418E-02
0.871E+02 0.213E+03 -.724E+02 -.891E+02 -.218E+03 0.762E+02 0.196E+01 0.501E+01 -.377E+01 -.102E-02 0.211E-02 -.475E-02
-.234E+03 0.627E+02 0.243E+02 0.240E+03 -.647E+02 -.267E+02 -.592E+01 0.194E+01 0.239E+01 0.243E-02 0.264E-02 -.487E-02
0.221E+03 -.979E+02 -.317E+02 -.227E+03 0.999E+02 0.309E+02 0.621E+01 -.203E+01 0.845E+00 -.563E-03 -.256E-02 -.603E-02
0.173E+02 0.172E+02 0.817E+02 -.188E+02 -.195E+02 -.866E+02 0.156E+01 0.230E+01 0.485E+01 0.779E-03 -.808E-03 0.741E-03
-.137E+02 -.511E+02 0.613E+02 0.144E+02 0.541E+02 -.661E+02 -.626E+00 -.295E+01 0.480E+01 0.637E-03 0.189E-03 0.122E-02
-.292E+02 -.615E+02 -.328E+02 0.309E+02 0.641E+02 0.375E+02 -.166E+01 -.262E+01 -.478E+01 0.329E-03 -.888E-03 0.655E-03
-.347E+02 0.761E+02 -.153E+02 0.388E+02 -.798E+02 0.159E+02 -.409E+01 0.374E+01 -.667E+00 -.868E-03 0.175E-03 -.722E-03
0.340E+02 0.192E+02 -.713E+02 -.356E+02 -.173E+02 0.763E+02 0.151E+01 -.185E+01 -.506E+01 0.435E-03 -.210E-03 -.123E-02
0.634E+02 0.577E+02 0.209E+02 -.678E+02 -.603E+02 -.233E+02 0.442E+01 0.260E+01 0.235E+01 0.156E-03 0.132E-02 0.534E-04
-.441E+02 0.726E+02 -.890E+01 0.449E+02 -.781E+02 0.970E+01 -.764E+00 0.546E+01 -.803E+00 0.128E-02 0.889E-03 -.252E-03
-.463E+02 -.359E+00 0.664E+02 0.467E+02 0.142E+01 -.718E+02 -.321E+00 -.105E+01 0.546E+01 -.598E-03 -.154E-03 0.205E-03
-.797E+02 -.247E+02 -.292E+02 0.839E+02 0.274E+02 0.318E+02 -.420E+01 -.277E+01 -.253E+01 -.134E-03 0.954E-03 -.194E-02
0.767E+02 0.332E+02 -.138E+02 -.802E+02 -.375E+02 0.142E+02 0.351E+01 0.428E+01 -.435E+00 -.504E-03 -.531E-03 -.820E-03
0.436E+02 -.574E+02 -.513E+02 -.450E+02 0.613E+02 0.552E+02 0.141E+01 -.388E+01 -.388E+01 0.124E-03 0.657E-03 -.105E-02
0.458E+02 -.447E+02 0.516E+02 -.464E+02 0.470E+02 -.566E+02 0.635E+00 -.230E+01 0.504E+01 0.191E-03 -.163E-02 -.189E-02
0.720E+02 0.147E+03 0.209E+03 -.740E+02 -.146E+03 -.244E+03 0.195E+01 -.698E+00 0.342E+02 0.522E-02 -.154E-01 -.277E-01
-.141E+03 -.188E+02 -.211E+03 0.136E+03 0.274E+02 0.245E+03 0.512E+01 -.860E+01 -.334E+02 0.947E-02 -.171E-01 0.189E-02
0.281E+02 -.113E+03 -.232E+03 -.984E+01 0.118E+03 0.262E+03 -.182E+02 -.463E+01 -.302E+02 0.451E-02 -.163E-01 -.262E-02
-----------------------------------------------------------------------------------------------
0.695E+01 0.707E+01 0.254E+02 -.284E-13 0.284E-13 0.568E-13 -.698E+01 -.701E+01 -.254E+02 0.267E-01 -.600E-01 -.503E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24100 10.41016 10.27369 -0.023458 0.048762 0.028809
6.44873 11.39603 8.70953 0.004423 -0.001934 -0.015906
6.95743 12.63752 8.69420 -0.001209 0.007050 -0.007647
5.16084 7.93500 10.62629 -0.011771 -0.027965 0.029229
8.87949 9.79565 10.53187 0.006117 -0.005015 -0.009577
3.95545 11.55849 11.15704 0.015018 -0.016786 0.004247
6.14492 10.94781 7.75607 0.001355 -0.003095 0.004835
7.07921 13.20967 7.76873 -0.010080 -0.002480 0.004889
7.27716 13.14132 9.61217 0.007009 0.001729 -0.003115
5.97160 7.19952 10.75660 0.003404 0.003214 0.000074
4.86505 8.31010 11.62086 -0.000291 -0.001875 -0.005527
4.29751 7.42988 10.16761 0.010727 -0.002856 0.001946
9.02510 8.71409 10.69001 -0.016133 0.003039 0.004489
8.92919 10.00361 9.44917 0.007629 0.007557 0.002935
9.70046 10.33699 11.02666 -0.011608 -0.014102 0.004572
3.26288 10.70365 11.24213 0.001393 0.003687 -0.001874
3.68191 12.31041 11.91091 -0.006233 -0.000896 0.012010
3.83812 12.00764 10.15597 0.000625 0.013822 -0.008078
5.57738 8.98875 9.75842 -0.004722 -0.003578 -0.034228
7.64756 10.22364 11.10665 0.028548 -0.007779 -0.002417
5.30080 11.15541 11.40643 -0.000744 -0.000496 -0.009665
-----------------------------------------------------------------------------------
total drift: -0.007519 -0.003737 -0.003470
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5353978551 eV
energy without entropy= -116.5471650438 energy(sigma->0) = -116.53932025
d Force = 0.1469283E-03[ 0.323E-04, 0.262E-03] d Energy = 0.1499519E-03-0.302E-05
d Force =-0.7442311E+00[-0.743E+00,-0.745E+00] d Ewald =-0.7442313E+00 0.165E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 207( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.9455493E-06 (-0.7734975E-04)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4833308 magnetization 0.0000000
free energy = -0.116535401691E+03 energy without entropy= -0.116547170962E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 207( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5230381E-06 (-0.1231384E-05)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4833308 magnetization 0.0000000
free energy = -0.116535402214E+03 energy without entropy= -0.116547172125E+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 -93.7767 2 -58.4275 3 -58.8466 4 -59.5716 5 -59.5294
6 -59.5273 7 -41.8990 8 -42.0519 9 -42.0167 10 -41.8264
11 -41.8714 12 -41.8500 13 -41.7715 14 -41.8262 15 -41.7711
16 -41.7885 17 -41.8004 18 -41.8141 19 -80.3307 20 -80.2491
21 -80.2359
E-fermi : -6.0378 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 -25.4574 1.00000
2 -24.8113 1.00000
3 -24.7567 1.00000
4 -18.7892 1.00000
5 -17.1263 1.00000
6 -16.7069 1.00000
7 -16.4185 1.00000
8 -14.1601 1.00000
9 -12.9163 1.00000
10 -11.8474 1.00000
11 -11.5718 1.00000
12 -11.3929 1.00000
13 -10.8712 1.00000
14 -10.8109 1.00000
15 -10.6722 1.00000
16 -10.4983 1.00000
17 -10.4229 1.00000
18 -10.2281 1.00000
19 -9.6599 1.00000
20 -8.2844 1.00000
21 -7.7354 1.00000
22 -7.5150 1.00000
23 -6.9196 1.00000
24 -6.8114 1.00000
25 -6.7172 1.00001
26 -6.6125 1.00019
27 -6.2060 0.99980
28 -1.6290 -0.00000
29 -0.5387 0.00000
30 -0.1858 0.00000
31 -0.1462 0.00000
32 0.0464 0.00000
33 0.0975 0.00000
34 0.1072 0.00000
35 0.2432 0.00000
36 0.2933 0.00000
37 0.2966 0.00000
38 0.3579 0.00000
39 0.4581 0.00000
40 0.4632 0.00000
41 0.4676 0.00000
42 0.4782 0.00000
43 0.4993 0.00000
44 0.5177 0.00000
45 0.5507 0.00000
46 0.5909 0.00000
47 0.6526 0.00000
48 0.6650 0.00000
49 0.6930 0.00000
50 0.7158 0.00000
51 0.7390 0.00000
52 0.7933 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4574 1.00000
2 -24.8113 1.00000
3 -24.7567 1.00000
4 -18.7892 1.00000
5 -17.1263 1.00000
6 -16.7069 1.00000
7 -16.4185 1.00000
8 -14.1601 1.00000
9 -12.9163 1.00000
10 -11.8474 1.00000
11 -11.5718 1.00000
12 -11.3929 1.00000
13 -10.8712 1.00000
14 -10.8109 1.00000
15 -10.6722 1.00000
16 -10.4983 1.00000
17 -10.4229 1.00000
18 -10.2281 1.00000
19 -9.6599 1.00000
20 -8.2844 1.00000
21 -7.7354 1.00000
22 -7.5150 1.00000
23 -6.9196 1.00000
24 -6.8114 1.00000
25 -6.7172 1.00001
26 -6.6125 1.00019
27 -6.2060 0.99980
28 -1.6290 -0.00000
29 -0.5387 0.00000
30 -0.1858 0.00000
31 -0.1462 0.00000
32 0.0464 0.00000
33 0.0975 0.00000
34 0.1072 0.00000
35 0.2432 0.00000
36 0.2933 0.00000
37 0.2966 0.00000
38 0.3579 0.00000
39 0.4581 0.00000
40 0.4632 0.00000
41 0.4676 0.00000
42 0.4782 0.00000
43 0.4993 0.00000
44 0.5177 0.00000
45 0.5507 0.00000
46 0.5909 0.00000
47 0.6526 0.00000
48 0.6650 0.00000
49 0.6930 0.00000
50 0.7158 0.00000
51 0.7390 0.00000
52 0.7933 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.000 -0.012 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.012 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.000 -0.012 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.012 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.589 -5.976 -0.699 1.193 -0.125 0.299 -0.504 0.055
-5.976 3.270 0.512 -0.881 0.090 -0.202 0.341 -0.037
-0.699 0.512 5.222 0.608 0.040 -1.636 -0.309 -0.014
1.193 -0.881 0.608 5.387 0.263 -0.308 -1.686 -0.128
-0.125 0.090 0.040 0.263 5.575 -0.014 -0.128 -1.796
0.299 -0.202 -1.636 -0.308 -0.014 0.536 0.134 0.004
-0.504 0.341 -0.309 -1.686 -0.128 0.134 0.549 0.054
0.055 -0.037 -0.014 -0.128 -1.796 0.004 0.054 0.605
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
------------------------ 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 1174.25845 2153.15994 1299.50731 -4.68420 -208.65479 -231.04472
Hartree 1742.70928 2750.40291 2051.58213 -22.47948 -183.40543 -192.66308
E(xc) -215.74398 -215.47900 -215.61482 0.24066 -0.02142 0.00111
Local -3475.08291 -5472.41076 -3924.53596 27.55334 394.08738 421.89227
n-local -88.00272 -93.80396 -95.56868 -1.95510 -1.60158 -1.80917
augment 13.60211 15.36656 15.67726 0.47752 0.23631 0.44183
Kinetic 844.31396 858.77197 864.88238 0.82112 -0.73084 3.16712
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0016704 -3.0481886 -3.1262254 -0.0261400 -0.0903735 -0.0146422
in kB -0.4007674 -0.4069782 -0.4173973 -0.0034901 -0.0120662 -0.0019549
external PRESSURE = -0.4083810 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
-----------------------------------------------------------------------------------------------
-.104E+02 -.300E+02 0.499E+02 0.104E+02 0.311E+02 -.521E+02 -.283E-01 -.101E+01 0.215E+01 0.235E-02 -.201E-02 -.148E-02
0.166E+02 -.525E+01 0.145E+03 -.174E+02 0.282E+01 -.143E+03 0.746E+00 0.242E+01 -.211E+01 0.993E-03 -.251E-02 -.782E-03
-.658E+02 -.187E+03 0.854E+02 0.660E+02 0.187E+03 -.855E+02 -.171E+00 -.404E+00 0.140E+00 0.165E-02 0.801E-03 0.166E-03
0.871E+02 0.213E+03 -.724E+02 -.891E+02 -.218E+03 0.762E+02 0.196E+01 0.501E+01 -.377E+01 0.311E-03 -.156E-02 -.953E-03
-.234E+03 0.628E+02 0.243E+02 0.240E+03 -.647E+02 -.267E+02 -.592E+01 0.194E+01 0.239E+01 0.252E-03 -.124E-03 -.113E-02
0.221E+03 -.979E+02 -.317E+02 -.227E+03 0.999E+02 0.309E+02 0.621E+01 -.203E+01 0.843E+00 0.565E-03 -.121E-02 -.186E-02
0.173E+02 0.172E+02 0.817E+02 -.188E+02 -.195E+02 -.865E+02 0.156E+01 0.230E+01 0.485E+01 0.313E-03 -.510E-03 -.125E-03
-.137E+02 -.511E+02 0.613E+02 0.144E+02 0.541E+02 -.661E+02 -.625E+00 -.295E+01 0.480E+01 0.287E-03 -.265E-04 0.538E-03
-.292E+02 -.615E+02 -.327E+02 0.309E+02 0.641E+02 0.375E+02 -.166E+01 -.262E+01 -.478E+01 0.230E-03 -.341E-03 -.114E-03
-.347E+02 0.761E+02 -.153E+02 0.388E+02 -.798E+02 0.159E+02 -.409E+01 0.374E+01 -.668E+00 0.136E-03 -.329E-03 -.268E-03
0.341E+02 0.192E+02 -.713E+02 -.356E+02 -.173E+02 0.763E+02 0.151E+01 -.184E+01 -.506E+01 0.264E-03 -.170E-03 -.655E-04
0.633E+02 0.577E+02 0.209E+02 -.678E+02 -.603E+02 -.233E+02 0.442E+01 0.260E+01 0.235E+01 -.107E-03 0.325E-04 -.217E-03
-.441E+02 0.726E+02 -.889E+01 0.448E+02 -.781E+02 0.969E+01 -.762E+00 0.546E+01 -.802E+00 0.387E-03 0.128E-03 -.736E-04
-.463E+02 -.363E+00 0.664E+02 0.467E+02 0.142E+01 -.718E+02 -.322E+00 -.105E+01 0.546E+01 -.242E-03 -.236E-03 -.136E-03
-.797E+02 -.246E+02 -.292E+02 0.839E+02 0.274E+02 0.318E+02 -.420E+01 -.277E+01 -.253E+01 0.367E-04 0.247E-03 -.545E-03
0.767E+02 0.332E+02 -.138E+02 -.802E+02 -.375E+02 0.142E+02 0.351E+01 0.428E+01 -.434E+00 -.116E-03 -.329E-03 -.278E-03
0.436E+02 -.574E+02 -.513E+02 -.450E+02 0.613E+02 0.552E+02 0.141E+01 -.387E+01 -.388E+01 0.927E-04 0.271E-03 -.286E-03
0.458E+02 -.447E+02 0.516E+02 -.464E+02 0.470E+02 -.566E+02 0.635E+00 -.230E+01 0.504E+01 0.158E-03 -.553E-03 -.871E-03
0.720E+02 0.147E+03 0.209E+03 -.740E+02 -.146E+03 -.244E+03 0.195E+01 -.710E+00 0.342E+02 0.434E-02 -.281E-02 -.941E-02
-.141E+03 -.188E+02 -.211E+03 0.136E+03 0.274E+02 0.245E+03 0.512E+01 -.861E+01 -.334E+02 0.297E-02 -.575E-02 0.634E-05
0.281E+02 -.113E+03 -.232E+03 -.981E+01 0.118E+03 0.262E+03 -.182E+02 -.463E+01 -.302E+02 0.294E-02 -.565E-02 -.151E-02
-----------------------------------------------------------------------------------------------
0.696E+01 0.705E+01 0.254E+02 0.142E-13 -.568E-13 0.114E-12 -.699E+01 -.703E+01 -.254E+02 0.178E-01 -.226E-01 -.194E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24107 10.41018 10.27363 -0.027022 0.052587 0.031321
6.44873 11.39608 8.70953 0.000506 -0.011439 -0.018226
6.95739 12.63741 8.69406 0.002665 0.018475 -0.008366
5.16095 7.93508 10.62621 -0.012671 -0.030943 0.032191
8.87944 9.79557 10.53194 0.006535 -0.005216 -0.011263
3.95547 11.55856 11.15716 0.014447 -0.017924 0.002707
6.14478 10.94775 7.75610 0.002155 -0.002126 0.006299
7.07911 13.20965 7.76850 -0.010638 -0.005119 0.007800
7.27712 13.14143 9.61198 0.006578 0.000056 -0.004762
5.97174 7.19969 10.75661 0.004288 0.002588 -0.000177
4.86503 8.31001 11.62076 -0.000477 -0.001427 -0.004585
4.29774 7.42978 10.16756 0.010360 -0.003094 0.000989
9.02482 8.71394 10.68988 -0.015951 0.003880 0.004581
8.92933 10.00364 9.44923 0.007593 0.007417 0.004505
9.70045 10.33671 11.02690 -0.011907 -0.014653 0.003863
3.26300 10.70362 11.24203 0.001025 0.003752 -0.001937
3.68182 12.31031 11.91114 -0.005934 -0.000957 0.012148
3.83813 12.00786 10.15618 0.000318 0.014047 -0.008861
5.57735 8.98882 9.75859 -0.004514 -0.001903 -0.034778
7.64754 10.22374 11.10661 0.030450 -0.008106 -0.002128
5.30081 11.15552 11.40640 0.002196 0.000105 -0.011323
-----------------------------------------------------------------------------------
total drift: -0.008743 0.000529 0.000257
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5354022138 eV
energy without entropy= -116.5471721254 energy(sigma->0) = -116.53932552
d Force = 0.2584465E-05[ 0.627E-06, 0.454E-05] d Energy = 0.4358697E-05-0.177E-05
d Force =-0.1045822E+00[-0.105E+00,-0.105E+00] d Ewald =-0.1045822E+00 0.356E-09
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 208( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.8299362E-04 (-0.3130233E-03)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4835018 magnetization 0.0000000
free energy = -0.116535484684E+03 energy without entropy= -0.116547255224E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 208( 2) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.4980668E-05 (-0.6756307E-05)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4835018 magnetization 0.0000000
free energy = -0.116535489665E+03 energy without entropy= -0.116547259088E+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 -93.7769 2 -58.4278 3 -58.8469 4 -59.5715 5 -59.5296
6 -59.5272 7 -41.9004 8 -42.0524 9 -42.0152 10 -41.8283
11 -41.8739 12 -41.8513 13 -41.7727 14 -41.8265 15 -41.7719
16 -41.7882 17 -41.7987 18 -41.8113 19 -80.3265 20 -80.2488
21 -80.2397
E-fermi : -6.0377 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 -25.4576 1.00000
2 -24.8098 1.00000
3 -24.7596 1.00000
4 -18.7901 1.00000
5 -17.1268 1.00000
6 -16.7073 1.00000
7 -16.4185 1.00000
8 -14.1602 1.00000
9 -12.9169 1.00000
10 -11.8468 1.00000
11 -11.5731 1.00000
12 -11.3933 1.00000
13 -10.8718 1.00000
14 -10.8113 1.00000
15 -10.6728 1.00000
16 -10.4988 1.00000
17 -10.4236 1.00000
18 -10.2293 1.00000
19 -9.6604 1.00000
20 -8.2838 1.00000
21 -7.7352 1.00000
22 -7.5145 1.00000
23 -6.9201 1.00000
24 -6.8110 1.00000
25 -6.7165 1.00001
26 -6.6126 1.00019
27 -6.2059 0.99981
28 -1.6286 -0.00000
29 -0.5384 0.00000
30 -0.1851 0.00000
31 -0.1457 0.00000
32 0.0469 0.00000
33 0.0978 0.00000
34 0.1075 0.00000
35 0.2433 0.00000
36 0.2930 0.00000
37 0.2974 0.00000
38 0.3597 0.00000
39 0.4583 0.00000
40 0.4626 0.00000
41 0.4678 0.00000
42 0.4784 0.00000
43 0.4999 0.00000
44 0.5177 0.00000
45 0.5506 0.00000
46 0.5908 0.00000
47 0.6539 0.00000
48 0.6657 0.00000
49 0.6928 0.00000
50 0.7157 0.00000
51 0.7384 0.00000
52 0.7930 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4576 1.00000
2 -24.8098 1.00000
3 -24.7596 1.00000
4 -18.7901 1.00000
5 -17.1268 1.00000
6 -16.7073 1.00000
7 -16.4185 1.00000
8 -14.1602 1.00000
9 -12.9169 1.00000
10 -11.8468 1.00000
11 -11.5731 1.00000
12 -11.3933 1.00000
13 -10.8718 1.00000
14 -10.8113 1.00000
15 -10.6728 1.00000
16 -10.4988 1.00000
17 -10.4236 1.00000
18 -10.2293 1.00000
19 -9.6604 1.00000
20 -8.2838 1.00000
21 -7.7352 1.00000
22 -7.5145 1.00000
23 -6.9201 1.00000
24 -6.8110 1.00000
25 -6.7165 1.00001
26 -6.6126 1.00019
27 -6.2059 0.99981
28 -1.6286 -0.00000
29 -0.5384 0.00000
30 -0.1851 0.00000
31 -0.1457 0.00000
32 0.0469 0.00000
33 0.0978 0.00000
34 0.1075 0.00000
35 0.2433 0.00000
36 0.2930 0.00000
37 0.2974 0.00000
38 0.3597 0.00000
39 0.4583 0.00000
40 0.4626 0.00000
41 0.4678 0.00000
42 0.4784 0.00000
43 0.4999 0.00000
44 0.5177 0.00000
45 0.5506 0.00000
46 0.5908 0.00000
47 0.6539 0.00000
48 0.6657 0.00000
49 0.6928 0.00000
50 0.7157 0.00000
51 0.7384 0.00000
52 0.7930 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.000 -0.012 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.012 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.000 -0.012 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.012 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.586 -5.975 -0.694 1.196 -0.129 0.297 -0.505 0.057
-5.975 3.269 0.509 -0.883 0.093 -0.201 0.342 -0.038
-0.694 0.509 5.219 0.609 0.038 -1.635 -0.309 -0.013
1.196 -0.883 0.609 5.386 0.259 -0.309 -1.686 -0.126
-0.129 0.093 0.038 0.259 5.574 -0.014 -0.126 -1.796
0.297 -0.201 -1.635 -0.309 -0.014 0.536 0.135 0.004
-0.505 0.342 -0.309 -1.686 -0.126 0.135 0.549 0.053
0.057 -0.038 -0.013 -0.126 -1.796 0.004 0.053 0.605
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
------------------------ 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 1174.26556 2153.20947 1299.51119 -4.89050 -208.63639 -231.13644
Hartree 1742.66128 2750.45476 2051.62519 -22.57901 -183.41656 -192.68105
E(xc) -215.74647 -215.48138 -215.61787 0.24062 -0.02133 0.00139
Local -3475.03007 -5472.50354 -3924.59481 27.84909 394.08799 421.99549
n-local -88.01029 -93.80923 -95.57242 -1.96002 -1.60012 -1.81731
augment 13.60223 15.36662 15.67770 0.47848 0.23604 0.44260
Kinetic 844.33028 858.78127 864.90972 0.83273 -0.73704 3.17368
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9833360 -3.0378800 -3.1171627 -0.0286118 -0.0874122 -0.0216373
in kB -0.3983194 -0.4056019 -0.4161873 -0.0038201 -0.0116708 -0.0028889
external PRESSURE = -0.4067029 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
-----------------------------------------------------------------------------------------------
-.105E+02 -.300E+02 0.499E+02 0.105E+02 0.311E+02 -.521E+02 -.181E-01 -.101E+01 0.215E+01 0.726E-03 -.161E-02 -.483E-03
0.166E+02 -.522E+01 0.145E+03 -.173E+02 0.279E+01 -.143E+03 0.745E+00 0.242E+01 -.211E+01 0.102E-02 -.160E-02 0.389E-02
-.658E+02 -.187E+03 0.854E+02 0.660E+02 0.187E+03 -.855E+02 -.170E+00 -.401E+00 0.139E+00 0.255E-02 0.186E-02 0.663E-02
0.871E+02 0.213E+03 -.724E+02 -.890E+02 -.218E+03 0.762E+02 0.196E+01 0.501E+01 -.377E+01 -.140E-02 0.364E-02 -.300E-02
-.234E+03 0.628E+02 0.243E+02 0.240E+03 -.648E+02 -.267E+02 -.592E+01 0.194E+01 0.239E+01 0.149E-02 0.359E-02 -.255E-02
0.221E+03 -.979E+02 -.318E+02 -.227E+03 0.999E+02 0.309E+02 0.621E+01 -.202E+01 0.842E+00 -.226E-02 0.551E-03 -.385E-02
0.173E+02 0.172E+02 0.817E+02 -.189E+02 -.195E+02 -.865E+02 0.156E+01 0.231E+01 0.485E+01 0.160E-03 -.523E-03 -.328E-03
-.137E+02 -.511E+02 0.613E+02 0.143E+02 0.541E+02 -.661E+02 -.624E+00 -.295E+01 0.479E+01 0.624E-03 0.498E-03 0.911E-03
-.292E+02 -.615E+02 -.327E+02 0.309E+02 0.641E+02 0.375E+02 -.166E+01 -.262E+01 -.478E+01 -.320E-04 -.622E-03 0.642E-03
-.347E+02 0.761E+02 -.153E+02 0.388E+02 -.798E+02 0.159E+02 -.410E+01 0.374E+01 -.668E+00 0.452E-03 -.114E-02 -.778E-04
0.341E+02 0.192E+02 -.713E+02 -.356E+02 -.173E+02 0.764E+02 0.151E+01 -.185E+01 -.506E+01 -.444E-03 0.105E-02 0.109E-02
0.633E+02 0.578E+02 0.209E+02 -.678E+02 -.604E+02 -.233E+02 0.442E+01 0.260E+01 0.235E+01 -.148E-02 0.889E-04 -.504E-03
-.441E+02 0.726E+02 -.887E+01 0.448E+02 -.781E+02 0.968E+01 -.759E+00 0.547E+01 -.801E+00 0.107E-02 -.489E-04 0.172E-03
-.464E+02 -.380E+00 0.663E+02 0.467E+02 0.144E+01 -.718E+02 -.324E+00 -.105E+01 0.546E+01 -.283E-03 0.412E-03 -.354E-03
-.798E+02 -.246E+02 -.293E+02 0.840E+02 0.274E+02 0.318E+02 -.420E+01 -.277E+01 -.254E+01 0.420E-03 0.132E-02 -.778E-03
0.767E+02 0.333E+02 -.138E+02 -.802E+02 -.375E+02 0.142E+02 0.351E+01 0.428E+01 -.431E+00 -.870E-04 0.286E-03 -.374E-03
0.436E+02 -.574E+02 -.513E+02 -.450E+02 0.612E+02 0.552E+02 0.141E+01 -.387E+01 -.388E+01 0.342E-03 -.134E-03 -.138E-02
0.458E+02 -.447E+02 0.515E+02 -.464E+02 0.471E+02 -.566E+02 0.636E+00 -.230E+01 0.503E+01 0.247E-04 -.119E-02 -.636E-04
0.721E+02 0.147E+03 0.209E+03 -.740E+02 -.146E+03 -.244E+03 0.195E+01 -.716E+00 0.342E+02 0.601E-02 0.109E-02 -.440E-02
-.141E+03 -.189E+02 -.211E+03 0.136E+03 0.275E+02 0.245E+03 0.513E+01 -.861E+01 -.334E+02 -.122E-01 -.356E-02 0.281E-02
0.280E+02 -.113E+03 -.232E+03 -.976E+01 0.118E+03 0.262E+03 -.182E+02 -.463E+01 -.302E+02 -.118E-02 -.788E-02 0.989E-02
-----------------------------------------------------------------------------------------------
0.697E+01 0.704E+01 0.254E+02 -.142E-13 -.853E-13 0.568E-13 -.697E+01 -.703E+01 -.254E+02 -.446E-02 -.393E-02 0.790E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24099 10.41061 10.27373 -0.021278 0.043771 0.026858
6.44873 11.39610 8.70939 -0.001931 -0.015476 -0.015797
6.95733 12.63732 8.69373 0.005043 0.026460 -0.008875
5.16108 7.93501 10.62627 -0.008276 -0.026822 0.025309
8.87940 9.79538 10.53200 0.005920 -0.006848 -0.011503
3.95563 11.55856 11.15742 0.007438 -0.009403 0.000049
6.14450 10.94761 7.75621 0.002025 -0.003056 0.004431
7.07882 13.20957 7.76808 -0.010469 -0.006366 0.008900
7.27711 13.14166 9.61155 0.006000 -0.001957 -0.006481
5.97207 7.20004 10.75661 0.006579 -0.000418 0.001076
4.86498 8.30980 11.62051 -0.002484 0.000247 0.002472
4.29827 7.42957 10.16746 0.006384 -0.005675 -0.000549
9.02412 8.71365 10.68965 -0.014673 0.002858 0.004543
8.92966 10.00374 9.44939 0.007734 0.007459 0.003692
9.70033 10.33602 11.02743 -0.008861 -0.014515 0.004151
3.26326 10.70358 11.24183 0.000123 0.001592 -0.001466
3.68157 12.31010 11.91171 -0.003832 -0.004116 0.010282
3.83815 12.00843 10.15655 0.000235 0.012273 -0.005948
5.57726 8.98894 9.75868 -0.001870 0.004512 -0.034040
7.64771 10.22389 11.10652 0.021859 -0.006063 -0.002169
5.30084 11.15575 11.40626 0.004334 0.001544 -0.004934
-----------------------------------------------------------------------------------
total drift: -0.007236 0.004739 -0.001913
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5354896650 eV
energy without entropy= -116.5472590881 energy(sigma->0) = -116.53941281
d Force = 0.8534719E-04[ 0.782E-04, 0.925E-04] d Energy = 0.8745125E-04-0.210E-05
d Force =-0.6051439E-01[-0.604E-01,-0.606E-01] d Ewald =-0.6051440E-01 0.100E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000087 1 .order -0.000085 -0.000093 -0.000078
(g-gl).g = 0.616E-03 g.g = 0.597E-03 gl.gl = 0.120E-02
g(Force) = 0.597E-03 g(Stress)= 0.000E+00 ortho = 0.164E-04
gamma = 0.51457
trial = 0.15292
opt step = 0.61166 (harmonic = 0.98784) maximal distance =0.00226215
next E = -116.535701 (d E = -0.00030)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 209( 1) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1247061E-03 (-0.2814789E-02)
number of electron 53.9999985 magnetization 0.0000000
augmentation part 2.4839349 magnetization 0.0000000
free energy = -0.116535609390E+03 energy without entropy= -0.116547380383E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 209( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3417533E-04 (-0.5661654E-04)
number of electron 53.9999985 magnetization 0.0000000
augmentation part 2.4839371 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2420
1.2420
free energy = -0.116535643566E+03 energy without entropy= -0.116547410987E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 209( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1938104E-05 (-0.3167979E-05)
number of electron 53.9999985 magnetization 0.0000000
augmentation part 2.4839371 magnetization 0.0000000
free energy = -0.116535641628E+03 energy without entropy= -0.116547409768E+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 -93.7781 2 -58.4270 3 -58.8475 4 -59.5656 5 -59.5273
6 -59.5306 7 -41.9025 8 -42.0512 9 -42.0137 10 -41.8308
11 -41.8801 12 -41.8545 13 -41.7725 14 -41.8261 15 -41.7729
16 -41.7900 17 -41.7952 18 -41.8071 19 -80.3232 20 -80.2476
21 -80.2452
E-fermi : -6.0375 XC(G=0): -0.2579 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4588 1.00000
2 -24.8067 1.00000
3 -24.7670 1.00000
4 -18.7922 1.00000
5 -17.1279 1.00000
6 -16.7076 1.00000
7 -16.4185 1.00000
8 -14.1601 1.00000
9 -12.9183 1.00000
10 -11.8456 1.00000
11 -11.5764 1.00000
12 -11.3940 1.00000
13 -10.8734 1.00000
14 -10.8114 1.00000
15 -10.6742 1.00000
16 -10.4990 1.00000
17 -10.4264 1.00000
18 -10.2325 1.00000
19 -9.6616 1.00000
20 -8.2822 1.00000
21 -7.7348 1.00000
22 -7.5132 1.00000
23 -6.9213 1.00000
24 -6.8100 1.00000
25 -6.7148 1.00001
26 -6.6128 1.00018
27 -6.2057 0.99981
28 -1.6270 -0.00000
29 -0.5383 0.00000
30 -0.1842 0.00000
31 -0.1458 0.00000
32 0.0480 0.00000
33 0.0976 0.00000
34 0.1070 0.00000
35 0.2424 0.00000
36 0.2927 0.00000
37 0.2991 0.00000
38 0.3614 0.00000
39 0.4575 0.00000
40 0.4613 0.00000
41 0.4663 0.00000
42 0.4787 0.00000
43 0.5008 0.00000
44 0.5168 0.00000
45 0.5511 0.00000
46 0.5911 0.00000
47 0.6537 0.00000
48 0.6683 0.00000
49 0.6929 0.00000
50 0.7147 0.00000
51 0.7379 0.00000
52 0.7929 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4588 1.00000
2 -24.8067 1.00000
3 -24.7670 1.00000
4 -18.7922 1.00000
5 -17.1279 1.00000
6 -16.7076 1.00000
7 -16.4185 1.00000
8 -14.1601 1.00000
9 -12.9183 1.00000
10 -11.8456 1.00000
11 -11.5764 1.00000
12 -11.3940 1.00000
13 -10.8734 1.00000
14 -10.8114 1.00000
15 -10.6742 1.00000
16 -10.4990 1.00000
17 -10.4264 1.00000
18 -10.2325 1.00000
19 -9.6616 1.00000
20 -8.2822 1.00000
21 -7.7348 1.00000
22 -7.5132 1.00000
23 -6.9213 1.00000
24 -6.8100 1.00000
25 -6.7148 1.00001
26 -6.6128 1.00018
27 -6.2057 0.99981
28 -1.6270 -0.00000
29 -0.5383 0.00000
30 -0.1842 0.00000
31 -0.1458 0.00000
32 0.0480 0.00000
33 0.0976 0.00000
34 0.1070 0.00000
35 0.2424 0.00000
36 0.2927 0.00000
37 0.2991 0.00000
38 0.3614 0.00000
39 0.4575 0.00000
40 0.4613 0.00000
41 0.4663 0.00000
42 0.4787 0.00000
43 0.5008 0.00000
44 0.5168 0.00000
45 0.5511 0.00000
46 0.5911 0.00000
47 0.6537 0.00000
48 0.6683 0.00000
49 0.6929 0.00000
50 0.7147 0.00000
51 0.7379 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.000 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.000 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.583 -5.973 -0.683 1.203 -0.132 0.292 -0.508 0.058
-5.973 3.268 0.502 -0.887 0.095 -0.199 0.344 -0.039
-0.683 0.502 5.213 0.608 0.031 -1.632 -0.309 -0.010
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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 1174.28627 2153.35767 1299.52262 -5.50899 -208.58084 -231.41197
Hartree 1742.52379 2750.60949 2051.74199 -22.86345 -183.44340 -192.73257
E(xc) -215.75435 -215.48876 -215.62750 0.24063 -0.02102 0.00222
Local -3474.86897 -5472.78387 -3924.75648 28.71464 394.08673 422.30181
n-local -88.03706 -93.83587 -95.58193 -1.97793 -1.59987 -1.83849
augment 13.60388 15.36740 15.67992 0.48086 0.23554 0.44465
Kinetic 844.37656 858.80447 864.98406 0.86355 -0.75486 3.19099
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9257324 -3.0253194 -3.0931772 -0.0507061 -0.0777375 -0.0433637
in kB -0.3906285 -0.4039248 -0.4129849 -0.0067700 -0.0103791 -0.0057897
external PRESSURE = -0.4025127 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
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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
-----------------------------------------------------------------------------------------------
-.105E+02 -.300E+02 0.499E+02 0.105E+02 0.310E+02 -.521E+02 0.720E-02 -.105E+01 0.213E+01 -.782E-03 0.309E-02 0.378E-02
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-----------------------------------------------------------------------------------------------
0.694E+01 0.706E+01 0.253E+02 0.711E-13 0.426E-13 -.568E-13 -.694E+01 -.706E+01 -.254E+02 -.162E-01 0.301E-02 0.466E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24078 10.41191 10.27405 -0.003370 0.003139 0.007223
6.44872 11.39616 8.70897 -0.009129 -0.027560 -0.004578
6.95715 12.63706 8.69271 0.013593 0.052936 -0.007778
5.16147 7.93481 10.62648 0.003352 -0.012391 0.002992
8.87928 9.79482 10.53217 0.005258 -0.011222 -0.013994
3.95611 11.55859 11.15822 -0.014968 0.017303 -0.010417
6.14368 10.94719 7.75653 0.001590 -0.005653 -0.002166
7.07795 13.20933 7.76683 -0.009628 -0.009260 0.011853
7.27707 13.14235 9.61028 0.004689 -0.007217 -0.012303
5.97304 7.20111 10.75663 0.016700 -0.010840 0.004696
4.86483 8.30918 11.61978 -0.009255 0.008195 0.026708
4.29985 7.42892 10.16718 -0.007419 -0.014167 -0.007042
9.02202 8.71278 10.68895 -0.010625 0.000099 0.004096
8.93067 10.00406 9.44986 0.008530 0.008628 0.000850
9.69998 10.33396 11.02903 0.000992 -0.012990 0.005269
3.26402 10.70345 11.24121 -0.002579 -0.003147 -0.000741
3.68084 12.30946 11.91341 0.002981 -0.014393 0.002801
3.83821 12.01012 10.15767 0.000241 0.007022 0.004515
5.57699 8.98931 9.75894 0.005493 0.023156 -0.029969
7.64822 10.22435 11.10625 -0.005486 0.003218 -0.000491
5.30093 11.15643 11.40583 0.009039 0.005143 0.018476
-----------------------------------------------------------------------------------
total drift: -0.011335 0.002573 -0.003202
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5356416277 eV
energy without entropy= -116.5474097683 energy(sigma->0) = -116.53956434
d Force = 0.1508387E-03[ 0.671E-04, 0.235E-03] d Energy = 0.1519627E-03-0.112E-05
d Force =-0.1803292E+00[-0.179E+00,-0.181E+00] d Ewald =-0.1803293E+00 0.146E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 210( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1249815E-04 (-0.4413430E-03)
number of electron 53.9999985 magnetization 0.0000000
augmentation part 2.4841090 magnetization 0.0000000
free energy = -0.116535656064E+03 energy without entropy= -0.116547424016E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 210( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.5211129E-05 (-0.9319357E-05)
number of electron 53.9999985 magnetization 0.0000000
augmentation part 2.4841090 magnetization 0.0000000
free energy = -0.116535661275E+03 energy without entropy= -0.116547426768E+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 -93.7784 2 -58.4274 3 -58.8473 4 -59.5659 5 -59.5270
6 -59.5315 7 -41.9035 8 -42.0502 9 -42.0131 10 -41.8317
11 -41.8828 12 -41.8558 13 -41.7719 14 -41.8257 15 -41.7732
16 -41.7911 17 -41.7939 18 -41.8058 19 -80.3186 20 -80.2470
21 -80.2503
E-fermi : -6.0374 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
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2 -24.8046 1.00000
3 -24.7709 1.00000
4 -18.7932 1.00000
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25 -6.7140 1.00001
26 -6.6134 1.00018
27 -6.2056 0.99981
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spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.8046 1.00000
3 -24.7709 1.00000
4 -18.7932 1.00000
5 -17.1286 1.00000
6 -16.7079 1.00000
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51 0.7372 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
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27.406 38.252 -0.006 0.011 -0.000 -0.011 0.021 -0.001
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pseudopotential strength for first ion, spin component: 2
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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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 1174.29430 2153.41691 1299.52713 -5.75671 -208.55843 -231.52256
Hartree 1742.47521 2750.67580 2051.79472 -22.97822 -183.45649 -192.75609
E(xc) -215.75740 -215.49169 -215.63119 0.24062 -0.02089 0.00252
Local -3474.81129 -5472.89836 -3924.82627 29.06318 394.08887 422.42761
n-local -88.05007 -93.84831 -95.58794 -1.98378 -1.59975 -1.84740
augment 13.60450 15.36750 15.68070 0.48176 0.23543 0.44549
Kinetic 844.39908 858.81797 865.01887 0.87554 -0.76143 3.19852
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9015333 -3.0160397 -3.0798345 -0.0576189 -0.0726885 -0.0518969
in kB -0.3873976 -0.4026859 -0.4112034 -0.0076930 -0.0097050 -0.0069290
external PRESSURE = -0.4004290 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
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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
-----------------------------------------------------------------------------------------------
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0.278E+02 -.113E+03 -.232E+03 -.955E+01 0.118E+03 0.262E+03 -.183E+02 -.463E+01 -.302E+02 -.203E-02 -.644E-02 0.127E-01
-----------------------------------------------------------------------------------------------
0.693E+01 0.707E+01 0.254E+02 0.568E-13 -.142E-13 0.114E-12 -.692E+01 -.708E+01 -.254E+02 -.175E-01 0.111E-01 0.265E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24070 10.41243 10.27418 0.004324 -0.013205 -0.001182
6.44872 11.39619 8.70880 -0.013515 -0.032511 -0.001456
6.95708 12.63696 8.69231 0.016288 0.063182 -0.007305
5.16163 7.93473 10.62656 0.008525 -0.007553 -0.004998
8.87923 9.79459 10.53223 0.005029 -0.012170 -0.014725
3.95630 11.55859 11.15853 -0.022401 0.027398 -0.014229
6.14335 10.94702 7.75666 0.001210 -0.006442 -0.004641
7.07760 13.20923 7.76632 -0.009529 -0.009950 0.012563
7.27705 13.14263 9.60976 0.003628 -0.009340 -0.014776
5.97342 7.20153 10.75663 0.019521 -0.014207 0.006196
4.86477 8.30893 11.61948 -0.011910 0.010623 0.035524
4.30049 7.42866 10.16707 -0.012667 -0.016994 -0.008855
9.02118 8.71243 10.68868 -0.009116 -0.000854 0.003938
8.93107 10.00419 9.45005 0.008452 0.009153 -0.000282
9.69984 10.33313 11.02967 0.004602 -0.012112 0.005326
3.26432 10.70340 11.24097 -0.003552 -0.004973 -0.000420
3.68055 12.30921 11.91409 0.005791 -0.018395 -0.000394
3.83823 12.01080 10.15812 0.000188 0.004935 0.008774
5.57689 8.98946 9.75905 0.008861 0.029166 -0.024965
7.64843 10.22453 11.10614 -0.015999 0.004319 -0.000744
5.30096 11.15670 11.40566 0.012270 0.009932 0.026649
-----------------------------------------------------------------------------------
total drift: -0.006316 -0.001659 -0.001765
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5356612751 eV
energy without entropy= -116.5474267684 energy(sigma->0) = -116.53958311
d Force = 0.1425959E-04[ 0.162E-05, 0.269E-04] d Energy = 0.1964738E-04-0.539E-05
d Force =-0.7176808E-01[-0.716E-01,-0.719E-01] d Ewald =-0.7176808E-01 0.959E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 211( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1080418E-03 (-0.8413962E-03)
number of electron 53.9999984 magnetization 0.0000000
augmentation part 2.4840390 magnetization 0.0000000
free energy = -0.116535764106E+03 energy without entropy= -0.116547527884E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 211( 2) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.9022878E-05 (-0.1629567E-04)
number of electron 53.9999984 magnetization 0.0000000
augmentation part 2.4839656 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4468
1.4468
free energy = -0.116535773129E+03 energy without entropy= -0.116547535869E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 211( 3) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1835328E-06 (-0.7586692E-06)
number of electron 53.9999984 magnetization 0.0000000
augmentation part 2.4839656 magnetization 0.0000000
free energy = -0.116535773312E+03 energy without entropy= -0.116547536035E+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 -93.7776 2 -58.4277 3 -58.8476 4 -59.5644 5 -59.5256
6 -59.5326 7 -41.9051 8 -42.0541 9 -42.0171 10 -41.8318
11 -41.8823 12 -41.8561 13 -41.7720 14 -41.8266 15 -41.7730
16 -41.7918 17 -41.7950 18 -41.8083 19 -80.3187 20 -80.2460
21 -80.2497
E-fermi : -6.0372 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 -25.4579 1.00000
2 -24.8017 1.00000
3 -24.7706 1.00000
4 -18.7898 1.00000
5 -17.1288 1.00000
6 -16.7078 1.00000
7 -16.4196 1.00000
8 -14.1625 1.00000
9 -12.9186 1.00000
10 -11.8430 1.00000
11 -11.5781 1.00000
12 -11.3947 1.00000
13 -10.8738 1.00000
14 -10.8106 1.00000
15 -10.6751 1.00000
16 -10.4986 1.00000
17 -10.4278 1.00000
18 -10.2343 1.00000
19 -9.6604 1.00000
20 -8.2838 1.00000
21 -7.7353 1.00000
22 -7.5130 1.00000
23 -6.9196 1.00000
24 -6.8102 1.00000
25 -6.7138 1.00001
26 -6.6139 1.00018
27 -6.2054 0.99981
28 -1.6294 -0.00000
29 -0.5380 0.00000
30 -0.1844 0.00000
31 -0.1456 0.00000
32 0.0478 0.00000
33 0.0963 0.00000
34 0.1066 0.00000
35 0.2420 0.00000
36 0.2884 0.00000
37 0.3035 0.00000
38 0.3613 0.00000
39 0.4524 0.00000
40 0.4573 0.00000
41 0.4634 0.00000
42 0.4777 0.00000
43 0.5001 0.00000
44 0.5157 0.00000
45 0.5509 0.00000
46 0.5901 0.00000
47 0.6524 0.00000
48 0.6726 0.00000
49 0.6930 0.00000
50 0.7095 0.00000
51 0.7389 0.00000
52 0.7916 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4579 1.00000
2 -24.8017 1.00000
3 -24.7706 1.00000
4 -18.7898 1.00000
5 -17.1288 1.00000
6 -16.7078 1.00000
7 -16.4196 1.00000
8 -14.1625 1.00000
9 -12.9186 1.00000
10 -11.8430 1.00000
11 -11.5781 1.00000
12 -11.3947 1.00000
13 -10.8738 1.00000
14 -10.8106 1.00000
15 -10.6751 1.00000
16 -10.4986 1.00000
17 -10.4278 1.00000
18 -10.2343 1.00000
19 -9.6604 1.00000
20 -8.2838 1.00000
21 -7.7353 1.00000
22 -7.5130 1.00000
23 -6.9196 1.00000
24 -6.8102 1.00000
25 -6.7138 1.00001
26 -6.6139 1.00018
27 -6.2054 0.99981
28 -1.6294 -0.00000
29 -0.5380 0.00000
30 -0.1844 0.00000
31 -0.1456 0.00000
32 0.0478 0.00000
33 0.0963 0.00000
34 0.1066 0.00000
35 0.2420 0.00000
36 0.2884 0.00000
37 0.3035 0.00000
38 0.3613 0.00000
39 0.4524 0.00000
40 0.4573 0.00000
41 0.4634 0.00000
42 0.4777 0.00000
43 0.5001 0.00000
44 0.5157 0.00000
45 0.5509 0.00000
46 0.5901 0.00000
47 0.6524 0.00000
48 0.6726 0.00000
49 0.6930 0.00000
50 0.7095 0.00000
51 0.7389 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.000 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.001
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.001 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.001 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.001 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.000 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.001
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.001 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.001 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.001 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.581 -5.972 -0.676 1.207 -0.136 0.290 -0.509 0.060
-5.972 3.268 0.498 -0.890 0.097 -0.197 0.345 -0.040
-0.676 0.498 5.209 0.609 0.026 -1.631 -0.309 -0.009
1.207 -0.890 0.609 5.392 0.245 -0.309 -1.688 -0.121
-0.136 0.097 0.026 0.245 5.574 -0.009 -0.121 -1.796
0.290 -0.197 -1.631 -0.309 -0.009 0.535 0.135 0.002
-0.509 0.345 -0.309 -1.688 -0.121 0.135 0.550 0.051
0.060 -0.040 -0.009 -0.121 -1.796 0.002 0.051 0.605
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
------------------------ 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 1174.02105 2153.27292 1299.71301 -6.10688 -208.45937 -231.48618
Hartree 1742.25860 2750.62669 2051.85732 -23.14955 -183.41382 -192.73721
E(xc) -215.75655 -215.49059 -215.63024 0.24042 -0.02076 0.00290
Local -3474.32729 -5472.73202 -3925.04917 29.54921 393.95648 422.37997
n-local -88.04711 -93.84868 -95.58370 -1.99030 -1.59867 -1.85308
augment 13.60533 15.36759 15.68032 0.48298 0.23514 0.44552
Kinetic 844.39649 858.80182 865.00370 0.89264 -0.76566 3.19830
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9053389 -3.0581259 -3.0646164 -0.0814771 -0.0666616 -0.0497798
in kB -0.3879057 -0.4083050 -0.4091716 -0.0108784 -0.0089003 -0.0066463
external PRESSURE = -0.4017941 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 -.300E+02 0.499E+02 0.106E+02 0.310E+02 -.520E+02 0.208E-01 -.108E+01 0.213E+01 -.989E-03 0.146E-02 0.288E-02
0.165E+02 -.518E+01 0.145E+03 -.172E+02 0.276E+01 -.143E+03 0.741E+00 0.243E+01 -.210E+01 0.656E-03 0.385E-02 0.178E-02
-.658E+02 -.186E+03 0.855E+02 0.660E+02 0.187E+03 -.857E+02 -.172E+00 -.404E+00 0.145E+00 -.417E-03 -.226E-03 0.371E-02
0.869E+02 0.213E+03 -.724E+02 -.888E+02 -.218E+03 0.761E+02 0.196E+01 0.502E+01 -.377E+01 -.276E-02 -.216E-03 0.235E-02
-.234E+03 0.631E+02 0.244E+02 0.240E+03 -.650E+02 -.268E+02 -.592E+01 0.195E+01 0.239E+01 0.283E-03 0.260E-02 0.476E-03
0.221E+03 -.980E+02 -.320E+02 -.227E+03 0.100E+03 0.311E+02 0.622E+01 -.201E+01 0.833E+00 0.827E-04 -.545E-03 -.302E-03
0.174E+02 0.172E+02 0.817E+02 -.190E+02 -.196E+02 -.865E+02 0.157E+01 0.231E+01 0.485E+01 -.645E-04 0.218E-03 -.487E-03
-.136E+02 -.511E+02 0.613E+02 0.143E+02 0.541E+02 -.661E+02 -.616E+00 -.295E+01 0.480E+01 0.271E-03 0.566E-03 0.308E-03
-.292E+02 -.616E+02 -.327E+02 0.309E+02 0.642E+02 0.374E+02 -.166E+01 -.263E+01 -.477E+01 -.217E-03 -.440E-04 0.783E-03
-.348E+02 0.760E+02 -.153E+02 0.390E+02 -.798E+02 0.160E+02 -.411E+01 0.374E+01 -.667E+00 -.655E-03 -.495E-03 0.368E-03
0.341E+02 0.192E+02 -.713E+02 -.357E+02 -.173E+02 0.764E+02 0.152E+01 -.185E+01 -.507E+01 -.256E-03 0.228E-03 0.284E-03
0.633E+02 0.579E+02 0.210E+02 -.677E+02 -.605E+02 -.234E+02 0.442E+01 0.261E+01 0.236E+01 -.563E-03 0.205E-03 0.575E-03
-.439E+02 0.727E+02 -.879E+01 0.446E+02 -.782E+02 0.959E+01 -.739E+00 0.547E+01 -.795E+00 0.721E-03 0.521E-04 0.434E-03
-.464E+02 -.480E+00 0.663E+02 0.468E+02 0.155E+01 -.718E+02 -.334E+00 -.106E+01 0.546E+01 -.147E-03 0.251E-03 0.433E-04
-.798E+02 -.245E+02 -.294E+02 0.840E+02 0.272E+02 0.320E+02 -.421E+01 -.276E+01 -.255E+01 0.341E-04 0.886E-03 -.303E-03
0.767E+02 0.333E+02 -.137E+02 -.802E+02 -.376E+02 0.141E+02 0.351E+01 0.429E+01 -.419E+00 -.610E-04 0.188E-03 0.248E-03
0.437E+02 -.572E+02 -.514E+02 -.451E+02 0.610E+02 0.553E+02 0.142E+01 -.385E+01 -.388E+01 0.246E-03 0.112E-03 -.405E-03
0.458E+02 -.449E+02 0.514E+02 -.464E+02 0.472E+02 -.564E+02 0.638E+00 -.231E+01 0.502E+01 -.121E-04 -.560E-03 -.247E-04
0.723E+02 0.147E+03 0.209E+03 -.742E+02 -.146E+03 -.243E+03 0.197E+01 -.739E+00 0.342E+02 -.889E-03 -.491E-02 0.533E-02
-.141E+03 -.192E+02 -.211E+03 0.136E+03 0.278E+02 0.244E+03 0.511E+01 -.864E+01 -.334E+02 -.325E-02 -.179E-02 0.392E-02
0.278E+02 -.113E+03 -.232E+03 -.953E+01 0.118E+03 0.262E+03 -.183E+02 -.464E+01 -.302E+02 -.338E-02 -.301E-02 0.366E-02
-----------------------------------------------------------------------------------------------
0.692E+01 0.709E+01 0.253E+02 -.711E-13 -.711E-13 0.000E+00 -.692E+01 -.709E+01 -.254E+02 -.114E-01 -.118E-02 0.256E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24064 10.41292 10.27432 0.008323 -0.022961 -0.007633
6.44860 11.39593 8.70859 0.002024 0.007177 0.003993
6.95714 12.63741 8.69177 -0.002642 0.015592 -0.003132
5.16189 7.93456 10.62661 0.010574 0.004436 -0.011017
8.87921 9.79421 10.53218 0.001236 -0.008646 -0.008390
3.95632 11.55885 11.15878 -0.023459 0.025023 -0.011128
6.14298 10.94677 7.75677 0.000072 -0.008773 -0.010169
7.07711 13.20902 7.76585 -0.007001 -0.002018 0.001851
7.27706 13.14287 9.60903 0.006372 -0.004991 -0.009303
5.97405 7.20190 10.75670 0.021997 -0.015478 0.006584
4.86459 8.30874 11.61946 -0.011137 0.010404 0.035072
4.30112 7.42821 10.16686 -0.013551 -0.017765 -0.009978
9.02011 8.71201 10.68839 -0.007440 -0.004482 0.003023
8.93162 10.00442 9.45028 0.008584 0.009307 -0.003480
9.69971 10.33206 11.03046 0.007112 -0.012812 0.004837
3.26465 10.70330 11.24067 -0.002942 -0.003386 -0.001241
3.68026 12.30875 11.91488 0.006231 -0.017631 -0.000005
3.83826 12.01164 10.15872 -0.000266 0.005993 0.007414
5.57684 8.98989 9.75895 0.004694 0.020557 -0.015744
7.64853 10.22478 11.10601 -0.017244 0.007292 -0.001315
5.30112 11.15710 11.40571 0.008463 0.013162 0.029760
-----------------------------------------------------------------------------------
total drift: -0.008979 -0.001902 -0.003343
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5357733121 eV
energy without entropy= -116.5475360346 energy(sigma->0) = -116.53969422
d Force = 0.1108940E-03[ 0.859E-04, 0.136E-03] d Energy = 0.1120371E-03-0.114E-05
d Force = 0.2313661E+00[ 0.232E+00, 0.231E+00] d Ewald = 0.2313661E+00 0.202E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000112 1 .order -0.000111 -0.000136 -0.000086
(g-gl).g = 0.686E-03 g.g = 0.718E-03 gl.gl = 0.597E-03
g(Force) = 0.718E-03 g(Stress)= 0.000E+00 ortho = 0.880E-05
gamma = 1.15038
trial = 0.18648
opt step = 0.50738 (harmonic = 0.50738) maximal distance =0.00227943
next E = -116.535846 (d E = -0.00018)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 212( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3985607E-04 (-0.2478405E-02)
number of electron 53.9999983 magnetization 0.0000000
augmentation part 2.4838799 magnetization 0.0000000
free energy = -0.116535812985E+03 energy without entropy= -0.116547572432E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 212( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3284333E-04 (-0.4829661E-04)
number of electron 53.9999983 magnetization 0.0000000
augmentation part 2.4837502 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1758
1.1758
free energy = -0.116535845828E+03 energy without entropy= -0.116547603234E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 212( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2413405E-05 (-0.1732575E-05)
number of electron 53.9999983 magnetization 0.0000000
augmentation part 2.4837502 magnetization 0.0000000
free energy = -0.116535843415E+03 energy without entropy= -0.116547601158E+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 -93.7761 2 -58.4278 3 -58.8477 4 -59.5641 5 -59.5246
6 -59.5338 7 -41.9084 8 -42.0624 9 -42.0216 10 -41.8343
11 -41.8821 12 -41.8570 13 -41.7743 14 -41.8280 15 -41.7727
16 -41.7917 17 -41.7972 18 -41.8104 19 -80.3149 20 -80.2439
21 -80.2522
E-fermi : -6.0368 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 -25.4552 1.00000
2 -24.7958 1.00000
3 -24.7707 1.00000
4 -18.7838 1.00000
5 -17.1293 1.00000
6 -16.7080 1.00000
7 -16.4208 1.00000
8 -14.1664 1.00000
9 -12.9176 1.00000
10 -11.8396 1.00000
11 -11.5781 1.00000
12 -11.3948 1.00000
13 -10.8732 1.00000
14 -10.8095 1.00000
15 -10.6753 1.00000
16 -10.4984 1.00000
17 -10.4277 1.00000
18 -10.2346 1.00000
19 -9.6571 1.00000
20 -8.2872 1.00000
21 -7.7367 1.00000
22 -7.5133 1.00000
23 -6.9156 1.00000
24 -6.8109 1.00000
25 -6.7133 1.00001
26 -6.6149 1.00017
27 -6.2050 0.99982
28 -1.6344 -0.00000
29 -0.5385 0.00000
30 -0.1853 0.00000
31 -0.1470 0.00000
32 0.0483 0.00000
33 0.0965 0.00000
34 0.1069 0.00000
35 0.2428 0.00000
36 0.2907 0.00000
37 0.3035 0.00000
38 0.3604 0.00000
39 0.4520 0.00000
40 0.4578 0.00000
41 0.4640 0.00000
42 0.4791 0.00000
43 0.5008 0.00000
44 0.5172 0.00000
45 0.5553 0.00000
46 0.5915 0.00000
47 0.6532 0.00000
48 0.6745 0.00000
49 0.6951 0.00000
50 0.7105 0.00000
51 0.7420 0.00000
52 0.7928 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 -24.7958 1.00000
3 -24.7707 1.00000
4 -18.7838 1.00000
5 -17.1293 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
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27.406 38.251 -0.006 0.011 -0.000 -0.011 0.021 -0.001
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pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.251 -0.006 0.011 -0.000 -0.011 0.021 -0.001
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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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 1173.55053 2153.02482 1300.03262 -6.70881 -208.28865 -231.42352
Hartree 1741.88297 2750.54630 2051.96590 -23.44883 -183.34379 -192.70644
E(xc) -215.75448 -215.48813 -215.62809 0.24001 -0.02058 0.00352
Local -3473.49384 -5472.44766 -3925.42986 30.39159 393.72944 422.29977
n-local -88.04334 -93.84360 -95.57608 -1.99768 -1.59424 -1.86109
augment 13.60654 15.36775 15.67977 0.48524 0.23458 0.44564
Kinetic 844.39507 858.77591 864.98604 0.92277 -0.77328 3.19853
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9124137 -3.1204684 -3.0255473 -0.1157036 -0.0565190 -0.0435907
in kB -0.3888503 -0.4166286 -0.4039553 -0.0154481 -0.0075461 -0.0058200
external PRESSURE = -0.4031447 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 -.300E+02 0.498E+02 0.106E+02 0.311E+02 -.520E+02 0.295E-01 -.108E+01 0.213E+01 -.701E-03 0.714E-03 0.357E-02
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0.767E+02 0.333E+02 -.136E+02 -.802E+02 -.376E+02 0.140E+02 0.351E+01 0.429E+01 -.414E+00 -.396E-03 0.103E-03 0.214E-03
0.437E+02 -.571E+02 -.515E+02 -.451E+02 0.610E+02 0.554E+02 0.142E+01 -.385E+01 -.389E+01 0.230E-04 0.412E-03 -.642E-03
0.458E+02 -.449E+02 0.514E+02 -.464E+02 0.473E+02 -.564E+02 0.638E+00 -.232E+01 0.502E+01 -.322E-03 -.992E-03 -.369E-03
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0.278E+02 -.113E+03 -.232E+03 -.951E+01 0.118E+03 0.262E+03 -.183E+02 -.465E+01 -.302E+02 -.695E-02 -.859E-02 0.353E-02
-----------------------------------------------------------------------------------------------
0.692E+01 0.711E+01 0.253E+02 0.426E-13 -.284E-13 -.114E-12 -.691E+01 -.709E+01 -.253E+02 -.183E-01 -.176E-01 0.361E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24053 10.41375 10.27456 0.017857 -0.033208 -0.015225
6.44838 11.39547 8.70823 0.028999 0.075299 0.012861
6.95724 12.63818 8.69085 -0.036415 -0.066993 0.004264
5.16234 7.93428 10.62670 0.013405 0.024682 -0.020470
8.87919 9.79357 10.53209 -0.004887 -0.002107 0.002840
3.95636 11.55929 11.15919 -0.023555 0.017631 -0.006730
6.14233 10.94633 7.75696 -0.002114 -0.012820 -0.019474
7.07626 13.20867 7.76504 -0.002830 0.011602 -0.017041
7.27708 13.14328 9.60778 0.011007 0.002526 0.000985
5.97513 7.20254 10.75681 0.024427 -0.017137 0.007178
4.86429 8.30840 11.61942 -0.009578 0.008911 0.032569
4.30220 7.42743 10.16650 -0.014588 -0.018493 -0.011087
9.01828 8.71130 10.68789 -0.004209 -0.010590 0.001533
8.93256 10.00481 9.45065 0.008435 0.009303 -0.009338
9.69950 10.33021 11.03183 0.011087 -0.013961 0.003438
3.26521 10.70312 11.24017 -0.002027 -0.001083 -0.002561
3.67976 12.30796 11.91624 0.006898 -0.016180 0.000582
3.83831 12.01308 10.15975 -0.001203 0.007376 0.004111
5.57676 8.99064 9.75877 -0.002040 0.006175 -0.001417
7.64869 10.22522 11.10577 -0.020472 0.009677 -0.002091
5.30138 11.15780 11.40578 0.001803 0.019391 0.035075
-----------------------------------------------------------------------------------
total drift: -0.008047 0.003244 -0.003461
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5358434146 eV
energy without entropy= -116.5476011582 energy(sigma->0) = -116.53976266
d Force = 0.7234896E-04[-0.316E-05, 0.148E-03] d Energy = 0.7010246E-04 0.225E-05
d Force = 0.3990152E+00[ 0.400E+00, 0.398E+00] d Ewald = 0.3990152E+00 0.849E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 213( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8623961E-04 (-0.5281201E-03)
number of electron 53.9999982 magnetization -0.0000000
augmentation part 2.4836838 magnetization 0.0000000
free energy = -0.116535932068E+03 energy without entropy= -0.116547692194E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 213( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5915435E-05 (-0.9050240E-05)
number of electron 53.9999982 magnetization -0.0000000
augmentation part 2.4836838 magnetization 0.0000000
free energy = -0.116535937983E+03 energy without entropy= -0.116547697282E+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 -93.7754 2 -58.4273 3 -58.8476 4 -59.5635 5 -59.5243
6 -59.5341 7 -41.9059 8 -42.0622 9 -42.0212 10 -41.8337
11 -41.8802 12 -41.8559 13 -41.7748 14 -41.8280 15 -41.7723
16 -41.7918 17 -41.7992 18 -41.8123 19 -80.3138 20 -80.2443
21 -80.2508
E-fermi : -6.0368 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
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3 -24.7691 1.00000
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spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -24.7691 1.00000
4 -18.7842 1.00000
5 -17.1291 1.00000
6 -16.7072 1.00000
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52 0.7933 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
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27.406 38.251 -0.006 0.011 -0.000 -0.011 0.021 -0.001
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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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 1173.28313 2153.02850 1300.11196 -6.88203 -208.24799 -231.33211
Hartree 1741.68748 2750.49768 2052.03104 -23.58862 -183.31692 -192.68271
E(xc) -215.75351 -215.48659 -215.62659 0.23993 -0.02055 0.00365
Local -3473.04752 -5472.39375 -3925.57551 30.69986 393.66186 422.19466
n-local -88.03930 -93.83893 -95.57587 -1.99759 -1.59463 -1.85605
augment 13.60635 15.36641 15.67902 0.48560 0.23440 0.44503
Kinetic 844.39379 858.74822 864.97166 0.92448 -0.77487 3.19148
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9254228 -3.1343127 -3.0401423 -0.1183656 -0.0586964 -0.0360536
in kB -0.3905872 -0.4184771 -0.4059039 -0.0158036 -0.0078368 -0.0048137
external PRESSURE = -0.4049894 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
-----------------------------------------------------------------------------------------------
-.105E+02 -.301E+02 0.498E+02 0.105E+02 0.311E+02 -.519E+02 0.188E-01 -.107E+01 0.213E+01 -.208E-02 -.120E-02 0.187E-02
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-.658E+02 -.186E+03 0.855E+02 0.659E+02 0.187E+03 -.857E+02 -.183E+00 -.434E+00 0.147E+00 0.294E-02 0.230E-02 0.492E-02
0.867E+02 0.213E+03 -.722E+02 -.886E+02 -.218E+03 0.760E+02 0.195E+01 0.503E+01 -.377E+01 -.403E-02 -.337E-04 0.187E-02
-.234E+03 0.632E+02 0.244E+02 0.240E+03 -.652E+02 -.268E+02 -.593E+01 0.197E+01 0.240E+01 0.175E-02 0.341E-02 -.940E-03
0.221E+03 -.979E+02 -.320E+02 -.227E+03 0.999E+02 0.312E+02 0.622E+01 -.201E+01 0.838E+00 0.354E-04 -.391E-02 -.238E-02
0.174E+02 0.173E+02 0.817E+02 -.190E+02 -.196E+02 -.865E+02 0.157E+01 0.232E+01 0.485E+01 0.724E-04 -.291E-03 -.645E-04
-.136E+02 -.511E+02 0.614E+02 0.142E+02 0.541E+02 -.662E+02 -.611E+00 -.295E+01 0.482E+01 0.870E-03 0.991E-03 0.166E-03
-.292E+02 -.616E+02 -.327E+02 0.309E+02 0.642E+02 0.374E+02 -.166E+01 -.263E+01 -.478E+01 0.213E-03 0.745E-04 0.128E-02
-.349E+02 0.760E+02 -.153E+02 0.390E+02 -.797E+02 0.160E+02 -.412E+01 0.373E+01 -.668E+00 -.188E-02 0.152E-03 0.113E-03
0.342E+02 0.192E+02 -.713E+02 -.357E+02 -.173E+02 0.763E+02 0.153E+01 -.185E+01 -.507E+01 -.812E-05 -.516E-03 -.129E-02
0.632E+02 0.579E+02 0.211E+02 -.676E+02 -.605E+02 -.234E+02 0.442E+01 0.262E+01 0.236E+01 0.266E-03 0.103E-02 0.125E-02
-.438E+02 0.728E+02 -.876E+01 0.445E+02 -.783E+02 0.955E+01 -.725E+00 0.548E+01 -.793E+00 0.114E-02 0.255E-03 0.357E-03
-.465E+02 -.565E+00 0.663E+02 0.469E+02 0.165E+01 -.718E+02 -.341E+00 -.107E+01 0.547E+01 -.188E-03 0.129E-03 0.323E-03
-.798E+02 -.243E+02 -.296E+02 0.840E+02 0.271E+02 0.321E+02 -.421E+01 -.275E+01 -.257E+01 -.897E-05 0.113E-02 -.874E-03
0.766E+02 0.333E+02 -.136E+02 -.802E+02 -.376E+02 0.140E+02 0.351E+01 0.429E+01 -.412E+00 -.380E-03 -.444E-03 0.512E-04
0.437E+02 -.571E+02 -.515E+02 -.452E+02 0.609E+02 0.554E+02 0.142E+01 -.385E+01 -.389E+01 -.219E-03 0.614E-03 -.234E-03
0.458E+02 -.450E+02 0.514E+02 -.464E+02 0.473E+02 -.564E+02 0.637E+00 -.232E+01 0.502E+01 -.249E-03 -.103E-02 -.866E-03
0.725E+02 0.147E+03 0.209E+03 -.745E+02 -.146E+03 -.243E+03 0.200E+01 -.736E+00 0.342E+02 -.203E-02 -.181E-01 0.844E-02
-.141E+03 -.194E+02 -.211E+03 0.136E+03 0.280E+02 0.244E+03 0.508E+01 -.866E+01 -.333E+02 0.356E-02 -.992E-02 0.491E-02
0.278E+02 -.113E+03 -.232E+03 -.950E+01 0.118E+03 0.262E+03 -.183E+02 -.465E+01 -.301E+02 -.502E-02 -.161E-01 -.672E-02
-----------------------------------------------------------------------------------------------
0.692E+01 0.715E+01 0.253E+02 -.426E-13 0.426E-13 0.568E-13 -.693E+01 -.710E+01 -.253E+02 -.615E-02 -.453E-01 0.136E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24056 10.41399 10.27461 0.012940 -0.029466 -0.012187
6.44841 11.39559 8.70813 0.025609 0.070364 0.011083
6.95714 12.63824 8.69045 -0.036032 -0.066722 0.006377
5.16260 7.93426 10.62665 0.010995 0.028120 -0.019156
8.87916 9.79327 10.53206 -0.007238 0.002284 0.006723
3.95628 11.55956 11.15935 -0.018555 0.009682 -0.004980
6.14204 10.94609 7.75696 -0.000497 -0.010180 -0.016827
7.07587 13.20857 7.76460 -0.002051 0.013537 -0.019864
7.27714 13.14347 9.60722 0.011141 0.003002 0.001531
5.97572 7.20275 10.75688 0.022540 -0.014604 0.006292
4.86411 8.30829 11.61954 -0.007195 0.007331 0.025966
4.30262 7.42700 10.16629 -0.011868 -0.015977 -0.010329
9.01745 8.71094 10.68768 -0.002767 -0.012236 0.000571
8.93301 10.00503 9.45078 0.007962 0.009180 -0.010862
9.69945 10.32933 11.03245 0.011989 -0.013668 0.002163
3.26545 10.70303 11.23994 -0.001685 0.000981 -0.003655
3.67957 12.30754 11.91684 0.005758 -0.012689 0.001694
3.83833 12.01376 10.16023 -0.001877 0.008623 0.000641
5.57672 8.99100 9.75869 -0.003249 -0.002126 0.003776
7.64868 10.22545 11.10566 -0.016862 0.005644 -0.001740
5.30150 11.15820 11.40596 0.000943 0.018921 0.032784
-----------------------------------------------------------------------------------
total drift: -0.009293 -0.000643 0.003147
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5359379831 eV
energy without entropy= -116.5476972815 energy(sigma->0) = -116.53985775
d Force = 0.8977342E-04[ 0.820E-04, 0.975E-04] d Energy = 0.9456845E-04-0.480E-05
d Force = 0.1843670E+00[ 0.185E+00, 0.184E+00] d Ewald = 0.1843670E+00-0.281E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000095 1 .order -0.000090 -0.000098 -0.000082
(g-gl).g = 0.118E-02 g.g = 0.114E-02 gl.gl = 0.718E-03
g(Force) = 0.114E-02 g(Stress)= 0.000E+00 ortho =-0.986E-05
gamma = 1.64163
trial = 0.08707
opt step = 0.34827 (harmonic = 0.54870) maximal distance =0.00269243
next E = -116.536151 (d E = -0.00031)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 214( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1596316E-03 (-0.4861563E-02)
number of electron 53.9999981 magnetization -0.0000000
augmentation part 2.4833538 magnetization 0.0000000
free energy = -0.116536091699E+03 energy without entropy= -0.116547856690E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 214( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5522989E-04 (-0.8622352E-04)
number of electron 53.9999981 magnetization -0.0000000
augmentation part 2.4832895 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2708
1.2708
free energy = -0.116536146929E+03 energy without entropy= -0.116547911228E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 214( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.9246819E-06 (-0.3264946E-05)
number of electron 53.9999981 magnetization -0.0000000
augmentation part 2.4832895 magnetization 0.0000000
free energy = -0.116536147854E+03 energy without entropy= -0.116547912242E+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 -93.7737 2 -58.4262 3 -58.8445 4 -59.5680 5 -59.5250
6 -59.5329 7 -41.9017 8 -42.0637 9 -42.0205 10 -41.8332
11 -41.8753 12 -41.8537 13 -41.7780 14 -41.8299 15 -41.7726
16 -41.7909 17 -41.8035 18 -41.8166 19 -80.3147 20 -80.2429
21 -80.2487
E-fermi : -6.0374 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 -25.4501 1.00000
2 -24.7910 1.00000
3 -24.7646 1.00000
4 -18.7838 1.00000
5 -17.1291 1.00000
6 -16.7069 1.00000
7 -16.4224 1.00000
8 -14.1635 1.00000
9 -12.9135 1.00000
10 -11.8359 1.00000
11 -11.5752 1.00000
12 -11.3923 1.00000
13 -10.8714 1.00000
14 -10.8083 1.00000
15 -10.6748 1.00000
16 -10.4975 1.00000
17 -10.4252 1.00000
18 -10.2322 1.00000
19 -9.6564 1.00000
20 -8.2865 1.00000
21 -7.7370 1.00000
22 -7.5156 1.00000
23 -6.9153 1.00000
24 -6.8104 1.00000
25 -6.7137 1.00001
26 -6.6137 1.00018
27 -6.2056 0.99981
28 -1.6305 -0.00000
29 -0.5395 0.00000
30 -0.1867 0.00000
31 -0.1498 0.00000
32 0.0476 0.00000
33 0.0981 0.00000
34 0.1055 0.00000
35 0.2412 0.00000
36 0.2939 0.00000
37 0.3002 0.00000
38 0.3586 0.00000
39 0.4538 0.00000
40 0.4602 0.00000
41 0.4644 0.00000
42 0.4787 0.00000
43 0.5009 0.00000
44 0.5178 0.00000
45 0.5557 0.00000
46 0.5933 0.00000
47 0.6494 0.00000
48 0.6697 0.00000
49 0.6987 0.00000
50 0.7136 0.00000
51 0.7424 0.00000
52 0.7947 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 -24.7910 1.00000
3 -24.7646 1.00000
4 -18.7838 1.00000
5 -17.1291 1.00000
6 -16.7069 1.00000
7 -16.4224 1.00000
8 -14.1635 1.00000
9 -12.9135 1.00000
10 -11.8359 1.00000
11 -11.5752 1.00000
12 -11.3923 1.00000
13 -10.8714 1.00000
14 -10.8083 1.00000
15 -10.6748 1.00000
16 -10.4975 1.00000
17 -10.4252 1.00000
18 -10.2322 1.00000
19 -9.6564 1.00000
20 -8.2865 1.00000
21 -7.7370 1.00000
22 -7.5156 1.00000
23 -6.9153 1.00000
24 -6.8104 1.00000
25 -6.7137 1.00001
26 -6.6137 1.00018
27 -6.2056 0.99981
28 -1.6305 -0.00000
29 -0.5395 0.00000
30 -0.1867 0.00000
31 -0.1498 0.00000
32 0.0476 0.00000
33 0.0981 0.00000
34 0.1055 0.00000
35 0.2412 0.00000
36 0.2939 0.00000
37 0.3002 0.00000
38 0.3586 0.00000
39 0.4538 0.00000
40 0.4602 0.00000
41 0.4644 0.00000
42 0.4787 0.00000
43 0.5009 0.00000
44 0.5178 0.00000
45 0.5557 0.00000
46 0.5933 0.00000
47 0.6495 0.00000
48 0.6697 0.00000
49 0.6987 0.00000
50 0.7136 0.00000
51 0.7424 0.00000
52 0.7947 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.251 -0.006 0.011 -0.001 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.251 -0.006 0.011 -0.001 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.586 -5.974 -0.677 1.206 -0.131 0.290 -0.509 0.058
-5.974 3.269 0.498 -0.890 0.094 -0.197 0.345 -0.039
-0.677 0.498 5.207 0.611 0.024 -1.630 -0.310 -0.008
1.206 -0.890 0.611 5.395 0.247 -0.309 -1.689 -0.122
-0.131 0.094 0.024 0.247 5.578 -0.008 -0.122 -1.797
0.290 -0.197 -1.630 -0.309 -0.008 0.534 0.135 0.002
-0.509 0.345 -0.310 -1.689 -0.122 0.135 0.550 0.052
0.058 -0.039 -0.008 -0.122 -1.797 0.002 0.052 0.606
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
------------------------ 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 1172.48030 2153.03894 1300.34932 -7.40113 -208.12663 -231.05792
Hartree 1741.12031 2750.36306 2052.25440 -24.01685 -183.22732 -192.61394
E(xc) -215.74842 -215.47953 -215.62013 0.23980 -0.02041 0.00407
Local -3471.72576 -5472.22393 -3926.04388 31.64401 393.44947 421.88493
n-local -88.02273 -93.82502 -95.56130 -2.00264 -1.58999 -1.84996
augment 13.60674 15.36393 15.67768 0.48709 0.23364 0.44337
Kinetic 844.39960 858.68579 864.93513 0.93615 -0.78100 3.17321
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9458023 -3.1326099 -3.0646341 -0.1135603 -0.0622357 -0.0162297
in kB -0.3933081 -0.4182497 -0.4091739 -0.0151620 -0.0083094 -0.0021669
external PRESSURE = -0.4069106 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
-----------------------------------------------------------------------------------------------
-.104E+02 -.301E+02 0.497E+02 0.104E+02 0.312E+02 -.519E+02 -.586E-02 -.106E+01 0.214E+01 0.292E-03 -.287E-02 0.181E-02
0.163E+02 -.524E+01 0.145E+03 -.171E+02 0.285E+01 -.142E+03 0.733E+00 0.244E+01 -.211E+01 0.137E-02 -.106E-03 0.252E-02
-.657E+02 -.186E+03 0.856E+02 0.659E+02 0.187E+03 -.857E+02 -.181E+00 -.433E+00 0.148E+00 0.350E-02 0.226E-02 0.758E-02
0.865E+02 0.213E+03 -.722E+02 -.885E+02 -.218E+03 0.759E+02 0.194E+01 0.503E+01 -.376E+01 -.545E-02 -.218E-02 0.321E-02
-.234E+03 0.633E+02 0.244E+02 0.239E+03 -.653E+02 -.268E+02 -.593E+01 0.198E+01 0.240E+01 0.176E-02 0.495E-02 -.109E-02
0.221E+03 -.978E+02 -.320E+02 -.227E+03 0.998E+02 0.312E+02 0.622E+01 -.202E+01 0.844E+00 -.296E-02 -.348E-02 -.454E-02
0.175E+02 0.173E+02 0.816E+02 -.191E+02 -.196E+02 -.865E+02 0.158E+01 0.232E+01 0.484E+01 0.241E-03 -.215E-03 -.343E-03
-.135E+02 -.511E+02 0.614E+02 0.142E+02 0.540E+02 -.663E+02 -.607E+00 -.295E+01 0.482E+01 0.109E-02 0.801E-03 0.114E-02
-.292E+02 -.616E+02 -.326E+02 0.309E+02 0.642E+02 0.374E+02 -.166E+01 -.263E+01 -.478E+01 -.509E-04 -.579E-03 0.920E-03
-.349E+02 0.759E+02 -.153E+02 0.391E+02 -.796E+02 0.160E+02 -.412E+01 0.373E+01 -.669E+00 -.176E-02 -.789E-03 0.290E-03
0.342E+02 0.192E+02 -.712E+02 -.357E+02 -.173E+02 0.763E+02 0.153E+01 -.184E+01 -.506E+01 -.181E-03 -.710E-03 -.787E-03
0.631E+02 0.579E+02 0.211E+02 -.675E+02 -.606E+02 -.234E+02 0.441E+01 0.262E+01 0.236E+01 -.561E-03 0.696E-03 0.132E-02
-.437E+02 0.729E+02 -.872E+01 0.444E+02 -.784E+02 0.951E+01 -.714E+00 0.548E+01 -.792E+00 0.177E-02 0.118E-03 0.560E-03
-.466E+02 -.647E+00 0.663E+02 0.469E+02 0.173E+01 -.717E+02 -.348E+00 -.108E+01 0.547E+01 -.290E-03 0.125E-03 0.265E-03
-.798E+02 -.242E+02 -.297E+02 0.840E+02 0.269E+02 0.323E+02 -.420E+01 -.274E+01 -.258E+01 0.144E-03 0.176E-02 -.132E-02
0.766E+02 0.334E+02 -.135E+02 -.801E+02 -.377E+02 0.139E+02 0.350E+01 0.430E+01 -.407E+00 -.849E-03 -.496E-03 0.684E-06
0.438E+02 -.570E+02 -.516E+02 -.452E+02 0.608E+02 0.555E+02 0.143E+01 -.384E+01 -.390E+01 -.457E-03 0.108E-02 -.620E-03
0.457E+02 -.450E+02 0.514E+02 -.464E+02 0.474E+02 -.564E+02 0.636E+00 -.233E+01 0.502E+01 -.503E-03 -.142E-02 -.137E-02
0.728E+02 0.147E+03 0.209E+03 -.748E+02 -.146E+03 -.243E+03 0.203E+01 -.745E+00 0.342E+02 0.160E-02 -.223E-01 0.866E-02
-.141E+03 -.195E+02 -.211E+03 0.136E+03 0.283E+02 0.244E+03 0.504E+01 -.870E+01 -.333E+02 0.390E-02 -.159E-01 0.678E-02
0.277E+02 -.113E+03 -.232E+03 -.945E+01 0.118E+03 0.262E+03 -.183E+02 -.467E+01 -.301E+02 -.722E-02 -.223E-01 -.101E-01
-----------------------------------------------------------------------------------------------
0.696E+01 0.721E+01 0.253E+02 -.142E-13 0.000E+00 -.171E-12 -.697E+01 -.714E+01 -.253E+02 -.460E-02 -.616E-01 0.149E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24064 10.41469 10.27474 0.005687 -0.020517 -0.012957
6.44849 11.39593 8.70781 0.012443 0.049696 0.004474
6.95682 12.63842 8.68927 -0.032224 -0.059465 0.008553
5.16336 7.93419 10.62651 0.005837 0.036645 -0.013492
8.87907 9.79238 10.53197 -0.015715 0.011271 0.018924
3.95603 11.56038 11.15983 -0.004363 -0.013207 0.005689
6.14115 10.94534 7.75697 0.004467 -0.002645 -0.006123
7.07471 13.20824 7.76330 -0.000051 0.018266 -0.026949
7.27730 13.14405 9.60556 0.012210 0.004945 0.004056
5.97747 7.20338 10.75712 0.016356 -0.005780 0.004356
4.86358 8.30796 11.61989 0.000336 0.001030 0.005493
4.30389 7.42572 10.16567 -0.001391 -0.009064 -0.006814
9.01495 8.70985 10.68703 -0.000184 -0.016577 -0.002344
8.93438 10.00567 9.45117 0.007200 0.008052 -0.012777
9.69931 10.32669 11.03432 0.013918 -0.015963 0.000336
3.26617 10.70278 11.23923 -0.000570 0.005740 -0.006377
3.67899 12.30627 11.91867 0.002041 -0.003696 0.007632
3.83838 12.01578 10.16167 -0.003772 0.013696 -0.008086
5.57659 8.99208 9.75844 -0.013643 -0.024610 0.017307
7.64864 10.22616 11.10533 -0.003921 0.005269 -0.002068
5.30188 11.15937 11.40650 -0.004661 0.016915 0.021168
-----------------------------------------------------------------------------------
total drift: -0.012700 0.000264 0.003439
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5361478538 eV
energy without entropy= -116.5479122422 energy(sigma->0) = -116.54006932
d Force = 0.2008384E-03[ 0.156E-03, 0.246E-03] d Energy = 0.2098707E-03-0.903E-05
d Force = 0.5550200E+00[ 0.556E+00, 0.554E+00] d Ewald = 0.5550201E+00-0.785E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 215( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1188513E-03 (-0.1934423E-01)
number of electron 53.9999977 magnetization -0.0000000
augmentation part 2.4826404 magnetization 0.0000000
free energy = -0.116536028078E+03 energy without entropy= -0.116547806147E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 215( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2425876E-03 (-0.3434311E-03)
number of electron 53.9999977 magnetization -0.0000000
augmentation part 2.4825319 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2029
1.2029
free energy = -0.116536270665E+03 energy without entropy= -0.116548046803E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 215( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.4153110E-05 (-0.1174833E-04)
number of electron 53.9999977 magnetization -0.0000000
augmentation part 2.4825885 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6604
0.9675 2.3534
free energy = -0.116536266512E+03 energy without entropy= -0.116548042082E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 215( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1427962E-04 (-0.5581893E-05)
number of electron 53.9999977 magnetization -0.0000000
augmentation part 2.4825243 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4630
2.3785 1.0052 1.0052
free energy = -0.116536280792E+03 energy without entropy= -0.116548058266E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 215( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2073357E-06 (-0.1108626E-05)
number of electron 53.9999977 magnetization -0.0000000
augmentation part 2.4825243 magnetization 0.0000000
free energy = -0.116536280999E+03 energy without entropy= -0.116548058333E+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 -93.7697 2 -58.4222 3 -58.8394 4 -59.5762 5 -59.5263
6 -59.5299 7 -41.8907 8 -42.0622 9 -42.0208 10 -41.8329
11 -41.8688 12 -41.8530 13 -41.7826 14 -41.8349 15 -41.7752
16 -41.7892 17 -41.8089 18 -41.8251 19 -80.3143 20 -80.2425
21 -80.2410
E-fermi : -6.0380 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 -25.4424 1.00000
2 -24.7846 1.00000
3 -24.7542 1.00000
4 -18.7823 1.00000
5 -17.1286 1.00000
6 -16.7062 1.00000
7 -16.4242 1.00000
8 -14.1592 1.00000
9 -12.9074 1.00000
10 -11.8309 1.00000
11 -11.5706 1.00000
12 -11.3882 1.00000
13 -10.8685 1.00000
14 -10.8073 1.00000
15 -10.6737 1.00000
16 -10.4972 1.00000
17 -10.4215 1.00000
18 -10.2280 1.00000
19 -9.6546 1.00000
20 -8.2851 1.00000
21 -7.7378 1.00000
22 -7.5188 1.00000
23 -6.9141 1.00000
24 -6.8093 1.00000
25 -6.7146 1.00001
26 -6.6110 1.00019
27 -6.2061 0.99980
28 -1.6245 -0.00000
29 -0.5413 0.00000
30 -0.1885 0.00000
31 -0.1523 0.00000
32 0.0466 0.00000
33 0.1019 0.00000
34 0.1039 0.00000
35 0.2399 0.00000
36 0.2947 0.00000
37 0.2963 0.00000
38 0.3570 0.00000
39 0.4556 0.00000
40 0.4635 0.00000
41 0.4648 0.00000
42 0.4767 0.00000
43 0.5013 0.00000
44 0.5170 0.00000
45 0.5539 0.00000
46 0.5940 0.00000
47 0.6445 0.00000
48 0.6669 0.00000
49 0.6990 0.00000
50 0.7154 0.00000
51 0.7420 0.00000
52 0.7948 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4424 1.00000
2 -24.7846 1.00000
3 -24.7542 1.00000
4 -18.7823 1.00000
5 -17.1286 1.00000
6 -16.7062 1.00000
7 -16.4242 1.00000
8 -14.1592 1.00000
9 -12.9074 1.00000
10 -11.8309 1.00000
11 -11.5706 1.00000
12 -11.3882 1.00000
13 -10.8685 1.00000
14 -10.8073 1.00000
15 -10.6737 1.00000
16 -10.4972 1.00000
17 -10.4215 1.00000
18 -10.2280 1.00000
19 -9.6546 1.00000
20 -8.2851 1.00000
21 -7.7378 1.00000
22 -7.5188 1.00000
23 -6.9141 1.00000
24 -6.8093 1.00000
25 -6.7146 1.00001
26 -6.6110 1.00019
27 -6.2061 0.99980
28 -1.6245 -0.00000
29 -0.5413 0.00000
30 -0.1885 0.00000
31 -0.1523 0.00000
32 0.0466 0.00000
33 0.1019 0.00000
34 0.1039 0.00000
35 0.2400 0.00000
36 0.2947 0.00000
37 0.2963 0.00000
38 0.3570 0.00000
39 0.4556 0.00000
40 0.4635 0.00000
41 0.4648 0.00000
42 0.4768 0.00000
43 0.5013 0.00000
44 0.5170 0.00000
45 0.5539 0.00000
46 0.5940 0.00000
47 0.6446 0.00000
48 0.6669 0.00000
49 0.6990 0.00000
50 0.7155 0.00000
51 0.7420 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
19.637 27.405 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.405 38.250 -0.006 0.011 -0.001 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.637 27.405 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.405 38.250 -0.006 0.011 -0.001 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.586 -5.975 -0.684 1.204 -0.118 0.293 -0.508 0.052
-5.975 3.269 0.502 -0.888 0.086 -0.199 0.344 -0.036
-0.684 0.502 5.206 0.611 0.026 -1.630 -0.310 -0.009
1.204 -0.888 0.611 5.394 0.254 -0.309 -1.688 -0.125
-0.118 0.086 0.026 0.254 5.582 -0.009 -0.125 -1.799
0.293 -0.199 -1.630 -0.309 -0.009 0.534 0.135 0.002
-0.508 0.344 -0.310 -1.688 -0.125 0.135 0.550 0.053
0.052 -0.036 -0.009 -0.125 -1.799 0.002 0.053 0.606
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
------------------------ 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 1170.87175 2153.05703 1300.82106 -8.43681 -207.88680 -230.50984
Hartree 1739.97578 2750.08453 2052.66284 -24.85029 -183.05653 -192.47216
E(xc) -215.73856 -215.46579 -215.60757 0.23971 -0.02023 0.00487
Local -3469.07666 -5471.88048 -3926.94467 33.50625 393.03440 421.26260
n-local -87.99018 -93.79693 -95.53153 -2.00707 -1.58395 -1.83685
augment 13.60637 15.35784 15.67372 0.48992 0.23224 0.44022
Kinetic 844.39967 858.54955 864.84907 0.95425 -0.79152 3.13666
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0076800 -3.1501078 -3.1329237 -0.1040415 -0.0724135 0.0255058
in kB -0.4015697 -0.4205859 -0.4182916 -0.0138911 -0.0096683 0.0034054
external PRESSURE = -0.4134824 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 -.303E+02 0.496E+02 0.102E+02 0.313E+02 -.517E+02 -.524E-01 -.103E+01 0.214E+01 0.362E-03 -.206E-02 0.103E-02
0.163E+02 -.512E+01 0.145E+03 -.170E+02 0.270E+01 -.142E+03 0.712E+00 0.242E+01 -.212E+01 -.255E-03 -.126E-04 -.650E-03
-.657E+02 -.186E+03 0.857E+02 0.658E+02 0.187E+03 -.859E+02 -.176E+00 -.430E+00 0.153E+00 -.158E-02 -.686E-03 -.255E-02
0.862E+02 0.212E+03 -.720E+02 -.882E+02 -.217E+03 0.757E+02 0.192E+01 0.504E+01 -.375E+01 0.160E-02 -.328E-02 0.104E-02
-.233E+03 0.636E+02 0.245E+02 0.239E+03 -.656E+02 -.268E+02 -.593E+01 0.200E+01 0.242E+01 0.485E-03 -.430E-02 0.961E-03
0.221E+03 -.977E+02 -.320E+02 -.227E+03 0.996E+02 0.312E+02 0.623E+01 -.204E+01 0.853E+00 0.487E-04 0.760E-03 0.237E-02
0.176E+02 0.174E+02 0.815E+02 -.191E+02 -.197E+02 -.863E+02 0.158E+01 0.232E+01 0.482E+01 0.984E-05 -.509E-04 0.104E-03
-.135E+02 -.510E+02 0.615E+02 0.141E+02 0.540E+02 -.664E+02 -.598E+00 -.295E+01 0.483E+01 -.199E-03 -.106E-03 0.860E-04
-.293E+02 -.616E+02 -.326E+02 0.310E+02 0.642E+02 0.374E+02 -.167E+01 -.264E+01 -.478E+01 -.743E-04 0.464E-04 -.122E-03
-.350E+02 0.758E+02 -.153E+02 0.391E+02 -.795E+02 0.160E+02 -.412E+01 0.371E+01 -.672E+00 0.870E-03 -.109E-02 0.242E-03
0.343E+02 0.192E+02 -.711E+02 -.358E+02 -.174E+02 0.761E+02 0.154E+01 -.183E+01 -.504E+01 -.500E-04 -.113E-03 0.128E-02
0.629E+02 0.580E+02 0.211E+02 -.673E+02 -.606E+02 -.235E+02 0.439E+01 0.262E+01 0.236E+01 -.756E-03 -.101E-02 -.304E-03
-.435E+02 0.730E+02 -.866E+01 0.442E+02 -.785E+02 0.944E+01 -.689E+00 0.549E+01 -.789E+00 0.625E-04 -.243E-03 0.176E-03
-.467E+02 -.808E+00 0.662E+02 0.471E+02 0.191E+01 -.717E+02 -.363E+00 -.110E+01 0.547E+01 0.976E-04 -.775E-03 0.904E-04
-.798E+02 -.240E+02 -.299E+02 0.840E+02 0.267E+02 0.325E+02 -.420E+01 -.273E+01 -.260E+01 0.184E-03 -.547E-03 0.131E-03
0.765E+02 0.335E+02 -.134E+02 -.800E+02 -.378E+02 0.138E+02 0.348E+01 0.430E+01 -.396E+00 -.607E-04 0.136E-03 0.440E-03
0.439E+02 -.568E+02 -.518E+02 -.453E+02 0.607E+02 0.558E+02 0.143E+01 -.383E+01 -.393E+01 -.360E-04 -.272E-03 -.144E-03
0.457E+02 -.452E+02 0.513E+02 -.463E+02 0.476E+02 -.563E+02 0.634E+00 -.235E+01 0.503E+01 -.232E-03 -.390E-04 0.398E-03
0.733E+02 0.147E+03 0.209E+03 -.754E+02 -.146E+03 -.243E+03 0.211E+01 -.761E+00 0.341E+02 0.277E-02 0.486E-02 -.299E-02
-.141E+03 -.199E+02 -.210E+03 0.136E+03 0.287E+02 0.244E+03 0.497E+01 -.877E+01 -.333E+02 -.489E-03 -.130E-02 -.809E-03
0.276E+02 -.114E+03 -.232E+03 -.936E+01 0.118E+03 0.262E+03 -.182E+02 -.472E+01 -.301E+02 -.182E-03 0.356E-02 0.458E-02
-----------------------------------------------------------------------------------------------
0.702E+01 0.725E+01 0.253E+02 -.284E-13 -.284E-13 0.000E+00 -.704E+01 -.724E+01 -.253E+02 0.258E-02 -.652E-02 0.537E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24082 10.41609 10.27499 -0.012083 0.000904 -0.013780
6.44865 11.39661 8.70717 -0.012862 0.007533 -0.008457
6.95619 12.63879 8.68690 -0.024178 -0.043772 0.016379
5.16490 7.93406 10.62623 -0.006356 0.053703 -0.002649
8.87889 9.79061 10.53179 -0.031739 0.029820 0.044819
3.95554 11.56200 11.16077 0.025545 -0.059641 0.022717
6.13937 10.94385 7.75698 0.014091 0.012216 0.014248
7.07237 13.20760 7.76070 0.003776 0.027917 -0.041782
7.27764 13.14521 9.60223 0.013187 0.007286 0.007850
5.98098 7.20465 10.75759 0.002266 0.012432 0.000197
4.86253 8.30729 11.62061 0.015817 -0.012553 -0.037662
4.30641 7.42317 10.16443 0.020500 0.005953 0.001014
9.00996 8.70767 10.68574 0.005264 -0.026742 -0.007918
8.93710 10.00696 9.45195 0.005321 0.005536 -0.016339
9.69902 10.32141 11.03805 0.017046 -0.019797 -0.004550
3.26761 10.70228 11.23783 0.000942 0.014909 -0.011987
3.67783 12.30375 11.92231 -0.006180 0.015303 0.019635
3.83848 12.01982 10.16454 -0.008006 0.023075 -0.027144
5.57633 8.99423 9.75794 -0.031232 -0.069211 0.044655
7.64857 10.22756 11.10466 0.021431 -0.002263 -0.001767
5.30262 11.16173 11.40757 -0.012548 0.017392 0.002521
-----------------------------------------------------------------------------------
total drift: -0.013125 0.007748 0.006354
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5362809993 eV
energy without entropy= -116.5480583333 energy(sigma->0) = -116.54020678
d Force = 0.1161883E-03[-0.788E-04, 0.311E-03] d Energy = 0.1331455E-03-0.170E-04
d Force = 0.1118672E+01[ 0.112E+01, 0.111E+01] d Ewald = 0.1118673E+01-0.692E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 216( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1412400E-03 (-0.2158969E-02)
number of electron 53.9999977 magnetization -0.0000000
augmentation part 2.4824623 magnetization 0.0000000
free energy = -0.116536422032E+03 energy without entropy= -0.116548205473E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 216( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2854100E-04 (-0.3959675E-04)
number of electron 53.9999977 magnetization -0.0000000
augmentation part 2.4825767 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2158
1.2158
free energy = -0.116536450573E+03 energy without entropy= -0.116548233083E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 216( 3) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.5062902E-06 (-0.1043101E-05)
number of electron 53.9999977 magnetization -0.0000000
augmentation part 2.4825767 magnetization 0.0000000
free energy = -0.116536451079E+03 energy without entropy= -0.116548233424E+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 -93.7711 2 -58.4222 3 -58.8395 4 -59.5753 5 -59.5268
6 -59.5300 7 -41.8898 8 -42.0590 9 -42.0177 10 -41.8293
11 -41.8674 12 -41.8494 13 -41.7817 14 -41.8315 15 -41.7748
16 -41.7904 17 -41.8084 18 -41.8217 19 -80.3152 20 -80.2429
21 -80.2417
E-fermi : -6.0382 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 -25.4431 1.00000
2 -24.7868 1.00000
3 -24.7550 1.00000
4 -18.7844 1.00000
5 -17.1276 1.00000
6 -16.7040 1.00000
7 -16.4230 1.00000
8 -14.1575 1.00000
9 -12.9073 1.00000
10 -11.8318 1.00000
11 -11.5704 1.00000
12 -11.3873 1.00000
13 -10.8682 1.00000
14 -10.8068 1.00000
15 -10.6736 1.00000
16 -10.4963 1.00000
17 -10.4216 1.00000
18 -10.2277 1.00000
19 -9.6565 1.00000
20 -8.2832 1.00000
21 -7.7365 1.00000
22 -7.5180 1.00000
23 -6.9152 1.00000
24 -6.8085 1.00000
25 -6.7138 1.00001
26 -6.6102 1.00020
27 -6.2064 0.99979
28 -1.6220 -0.00000
29 -0.5409 0.00000
30 -0.1875 0.00000
31 -0.1512 0.00000
32 0.0464 0.00000
33 0.1032 0.00000
34 0.1044 0.00000
35 0.2392 0.00000
36 0.2949 0.00000
37 0.2959 0.00000
38 0.3571 0.00000
39 0.4554 0.00000
40 0.4634 0.00000
41 0.4647 0.00000
42 0.4763 0.00000
43 0.5014 0.00000
44 0.5175 0.00000
45 0.5517 0.00000
46 0.5922 0.00000
47 0.6449 0.00000
48 0.6675 0.00000
49 0.6979 0.00000
50 0.7147 0.00000
51 0.7419 0.00000
52 0.7944 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 -24.7868 1.00000
3 -24.7550 1.00000
4 -18.7844 1.00000
5 -17.1276 1.00000
6 -16.7040 1.00000
7 -16.4230 1.00000
8 -14.1575 1.00000
9 -12.9073 1.00000
10 -11.8318 1.00000
11 -11.5704 1.00000
12 -11.3873 1.00000
13 -10.8682 1.00000
14 -10.8068 1.00000
15 -10.6736 1.00000
16 -10.4963 1.00000
17 -10.4216 1.00000
18 -10.2277 1.00000
19 -9.6565 1.00000
20 -8.2832 1.00000
21 -7.7365 1.00000
22 -7.5180 1.00000
23 -6.9152 1.00000
24 -6.8085 1.00000
25 -6.7138 1.00001
26 -6.6102 1.00020
27 -6.2064 0.99979
28 -1.6220 -0.00000
29 -0.5409 0.00000
30 -0.1875 0.00000
31 -0.1512 0.00000
32 0.0464 0.00000
33 0.1032 0.00000
34 0.1044 0.00000
35 0.2392 0.00000
36 0.2950 0.00000
37 0.2959 0.00000
38 0.3571 0.00000
39 0.4554 0.00000
40 0.4634 0.00000
41 0.4648 0.00000
42 0.4763 0.00000
43 0.5014 0.00000
44 0.5176 0.00000
45 0.5517 0.00000
46 0.5922 0.00000
47 0.6449 0.00000
48 0.6675 0.00000
49 0.6980 0.00000
50 0.7147 0.00000
51 0.7419 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
19.637 27.405 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.405 38.250 -0.006 0.011 -0.001 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.637 27.405 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.405 38.250 -0.006 0.011 -0.001 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.581 -5.972 -0.683 1.203 -0.115 0.292 -0.507 0.051
-5.972 3.268 0.502 -0.887 0.084 -0.198 0.344 -0.035
-0.683 0.502 5.203 0.610 0.026 -1.629 -0.310 -0.009
1.203 -0.887 0.610 5.391 0.256 -0.309 -1.687 -0.125
-0.115 0.084 0.026 0.256 5.580 -0.009 -0.125 -1.798
0.292 -0.198 -1.629 -0.309 -0.009 0.534 0.135 0.002
-0.507 0.344 -0.310 -1.687 -0.125 0.135 0.550 0.053
0.051 -0.035 -0.009 -0.125 -1.798 0.002 0.053 0.606
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
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0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
------------------------ 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 1170.53355 2153.14780 1300.87067 -8.65151 -207.88086 -230.41673
Hartree 1739.64745 2750.04124 2052.79358 -25.09266 -183.01317 -192.42517
E(xc) -215.73558 -215.46207 -215.60472 0.23974 -0.02025 0.00502
Local -3468.40812 -5471.88883 -3927.16258 33.98428 392.98518 421.12772
n-local -87.99346 -93.79680 -95.52606 -2.01085 -1.58539 -1.83404
augment 13.60703 15.35753 15.67444 0.49026 0.23165 0.43934
Kinetic 844.39340 858.50942 864.83854 0.95403 -0.79672 3.12585
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0115782 -3.1475640 -3.1720005 -0.0866999 -0.0795480 0.0219868
in kB -0.4020902 -0.4202463 -0.4235089 -0.0115757 -0.0106208 0.0029356
external PRESSURE = -0.4152818 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 -.303E+02 0.496E+02 0.101E+02 0.313E+02 -.517E+02 -.694E-01 -.103E+01 0.215E+01 0.219E-04 -.305E-02 0.599E-04
0.163E+02 -.502E+01 0.144E+03 -.170E+02 0.259E+01 -.142E+03 0.705E+00 0.241E+01 -.211E+01 0.294E-03 -.504E-02 0.401E-02
-.657E+02 -.186E+03 0.858E+02 0.659E+02 0.187E+03 -.860E+02 -.171E+00 -.419E+00 0.146E+00 0.317E-02 0.931E-03 0.533E-02
0.862E+02 0.213E+03 -.721E+02 -.881E+02 -.218E+03 0.758E+02 0.192E+01 0.503E+01 -.375E+01 -.274E-02 -.323E-04 0.179E-03
-.233E+03 0.637E+02 0.245E+02 0.239E+03 -.657E+02 -.269E+02 -.593E+01 0.200E+01 0.241E+01 0.332E-03 0.327E-02 -.208E-02
0.221E+03 -.976E+02 -.320E+02 -.227E+03 0.996E+02 0.312E+02 0.623E+01 -.202E+01 0.852E+00 -.110E-02 -.207E-02 -.491E-02
0.176E+02 0.174E+02 0.815E+02 -.191E+02 -.197E+02 -.863E+02 0.158E+01 0.233E+01 0.482E+01 0.171E-03 -.639E-03 0.327E-03
-.134E+02 -.510E+02 0.615E+02 0.140E+02 0.540E+02 -.664E+02 -.596E+00 -.294E+01 0.483E+01 0.778E-03 0.273E-03 0.979E-03
-.293E+02 -.616E+02 -.325E+02 0.310E+02 0.642E+02 0.373E+02 -.167E+01 -.264E+01 -.477E+01 0.436E-04 -.653E-03 0.759E-03
-.350E+02 0.757E+02 -.153E+02 0.391E+02 -.794E+02 0.160E+02 -.412E+01 0.371E+01 -.672E+00 -.137E-02 0.537E-04 -.147E-03
0.343E+02 0.192E+02 -.710E+02 -.358E+02 -.174E+02 0.760E+02 0.154E+01 -.183E+01 -.504E+01 0.382E-04 -.752E-04 -.773E-03
0.629E+02 0.581E+02 0.211E+02 -.672E+02 -.607E+02 -.235E+02 0.439E+01 0.263E+01 0.236E+01 0.110E-04 0.901E-03 0.721E-03
-.434E+02 0.730E+02 -.862E+01 0.441E+02 -.785E+02 0.939E+01 -.681E+00 0.549E+01 -.785E+00 0.901E-03 0.711E-03 0.182E-03
-.467E+02 -.853E+00 0.662E+02 0.471E+02 0.196E+01 -.716E+02 -.369E+00 -.110E+01 0.546E+01 -.548E-03 -.140E-04 0.653E-03
-.798E+02 -.239E+02 -.300E+02 0.840E+02 0.266E+02 0.326E+02 -.421E+01 -.272E+01 -.261E+01 -.296E-03 0.111E-02 -.105E-02
0.765E+02 0.335E+02 -.134E+02 -.800E+02 -.378E+02 0.137E+02 0.349E+01 0.431E+01 -.391E+00 -.314E-03 -.529E-03 -.230E-03
0.439E+02 -.567E+02 -.519E+02 -.453E+02 0.606E+02 0.558E+02 0.144E+01 -.382E+01 -.393E+01 -.120E-03 0.367E-03 -.871E-03
0.457E+02 -.453E+02 0.512E+02 -.463E+02 0.476E+02 -.563E+02 0.633E+00 -.235E+01 0.502E+01 0.369E-05 -.143E-02 -.552E-03
0.734E+02 0.146E+03 0.209E+03 -.755E+02 -.146E+03 -.243E+03 0.212E+01 -.780E+00 0.342E+02 0.603E-02 -.314E-02 0.224E-03
-.141E+03 -.200E+02 -.210E+03 0.136E+03 0.288E+02 0.244E+03 0.497E+01 -.880E+01 -.333E+02 -.313E-02 -.928E-02 0.323E-02
0.275E+02 -.114E+03 -.232E+03 -.920E+01 0.118E+03 0.262E+03 -.183E+02 -.474E+01 -.301E+02 -.201E-03 -.219E-01 -.996E-02
-----------------------------------------------------------------------------------------------
0.705E+01 0.734E+01 0.253E+02 -.426E-13 -.142E-13 0.000E+00 -.706E+01 -.729E+01 -.253E+02 0.197E-02 -.402E-01 -.392E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24080 10.41657 10.27499 -0.016168 0.000355 -0.010832
6.44862 11.39689 8.70690 -0.025878 -0.019818 -0.007977
6.95582 12.63863 8.68620 -0.013235 -0.011057 0.004082
5.16538 7.93436 10.62611 -0.004370 0.033142 0.001740
8.87862 9.79020 10.53202 -0.027175 0.020367 0.036348
3.95553 11.56217 11.16124 0.027005 -0.046278 0.021016
6.13886 10.94343 7.75708 0.015451 0.015414 0.016706
7.07160 13.20756 7.75954 0.002574 0.020653 -0.031315
7.27784 13.14565 9.60115 0.011232 0.004832 0.005885
5.98218 7.20516 10.75775 -0.005080 0.020103 -0.000391
4.86227 8.30698 11.62061 0.016704 -0.011523 -0.038451
4.30740 7.42234 10.16401 0.024164 0.009053 0.003494
9.00830 8.70676 10.68525 0.005675 -0.020185 -0.009940
8.93806 10.00744 9.45211 0.003866 0.003492 -0.008066
9.69903 10.31948 11.03929 0.018719 -0.018895 -0.003680
3.26811 10.70220 11.23727 -0.001925 0.010746 -0.011993
3.67740 12.30299 11.92368 -0.006112 0.013221 0.016657
3.83846 12.02134 10.16533 -0.007828 0.019392 -0.019930
5.57603 8.99452 9.75806 -0.025733 -0.054585 0.041206
7.64868 10.22802 11.10442 0.015181 0.000078 0.000133
5.30280 11.16264 11.40796 -0.007067 0.011492 -0.004690
-----------------------------------------------------------------------------------
total drift: -0.014421 0.005882 0.004689
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5364510792 eV
energy without entropy= -116.5482334235 energy(sigma->0) = -116.54037853
d Force = 0.1687305E-03[ 0.146E-03, 0.192E-03] d Energy = 0.1700799E-03-0.135E-05
d Force = 0.1978250E+00[ 0.199E+00, 0.197E+00] d Ewald = 0.1978251E+00-0.513E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000170 1 .order -0.000169 -0.000192 -0.000146
(g-gl).g = 0.150E-02 g.g = 0.162E-02 gl.gl = 0.114E-02
g(Force) = 0.162E-02 g(Stress)= 0.000E+00 ortho =-0.151E-03
gamma = 1.32034
trial = 0.13437
opt step = 0.53748 (harmonic = 0.56483) maximal distance =0.00608462
next E = -116.536684 (d E = -0.00040)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 217( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.5940399E-04 (-0.1925832E-01)
number of electron 53.9999973 magnetization -0.0000000
augmentation part 2.4822065 magnetization -0.0000000
free energy = -0.116536391169E+03 energy without entropy= -0.116548194605E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 217( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2442429E-03 (-0.3436015E-03)
number of electron 53.9999973 magnetization -0.0000000
augmentation part 2.4825950 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2350
1.2350
free energy = -0.116536635412E+03 energy without entropy= -0.116548435217E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 217( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.7985441E-06 (-0.1071647E-04)
number of electron 53.9999973 magnetization -0.0000000
augmentation part 2.4824533 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6977
0.9561 2.4394
free energy = -0.116536634613E+03 energy without entropy= -0.116548432468E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 217( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1269069E-04 (-0.4988425E-05)
number of electron 53.9999973 magnetization -0.0000000
augmentation part 2.4824130 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4515
2.4225 0.9660 0.9660
free energy = -0.116536647304E+03 energy without entropy= -0.116548446850E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 217( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1057511E-05 (-0.9085193E-06)
number of electron 53.9999973 magnetization -0.0000000
augmentation part 2.4824130 magnetization -0.0000000
free energy = -0.116536648361E+03 energy without entropy= -0.116548447772E+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 -93.7778 2 -58.4222 3 -58.8397 4 -59.5787 5 -59.5299
6 -59.5294 7 -41.8880 8 -42.0459 9 -42.0165 10 -41.8162
11 -41.8650 12 -41.8420 13 -41.7746 14 -41.8245 15 -41.7768
16 -41.7956 17 -41.8029 18 -41.8147 19 -80.3211 20 -80.2483
21 -80.2408
E-fermi : -6.0405 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 -25.4473 1.00000
2 -24.7963 1.00000
3 -24.7579 1.00000
4 -18.7915 1.00000
5 -17.1258 1.00000
6 -16.6997 1.00000
7 -16.4200 1.00000
8 -14.1543 1.00000
9 -12.9087 1.00000
10 -11.8364 1.00000
11 -11.5710 1.00000
12 -11.3862 1.00000
13 -10.8683 1.00000
14 -10.8069 1.00000
15 -10.6740 1.00000
16 -10.4952 1.00000
17 -10.4230 1.00000
18 -10.2274 1.00000
19 -9.6635 1.00000
20 -8.2791 1.00000
21 -7.7345 1.00000
22 -7.5173 1.00000
23 -6.9197 1.00000
24 -6.8077 1.00000
25 -6.7134 1.00001
26 -6.6088 1.00022
27 -6.2087 0.99977
28 -1.6162 -0.00000
29 -0.5378 0.00000
30 -0.1809 0.00000
31 -0.1454 0.00000
32 0.0478 0.00000
33 0.1066 0.00000
34 0.1071 0.00000
35 0.2390 0.00000
36 0.2889 0.00000
37 0.2961 0.00000
38 0.3615 0.00000
39 0.4576 0.00000
40 0.4642 0.00000
41 0.4679 0.00000
42 0.4793 0.00000
43 0.5031 0.00000
44 0.5189 0.00000
45 0.5413 0.00000
46 0.5894 0.00000
47 0.6444 0.00000
48 0.6640 0.00000
49 0.6931 0.00000
50 0.7119 0.00000
51 0.7388 0.00000
52 0.7941 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 -24.7963 1.00000
3 -24.7579 1.00000
4 -18.7915 1.00000
5 -17.1258 1.00000
6 -16.6997 1.00000
7 -16.4200 1.00000
8 -14.1543 1.00000
9 -12.9087 1.00000
10 -11.8364 1.00000
11 -11.5710 1.00000
12 -11.3862 1.00000
13 -10.8683 1.00000
14 -10.8069 1.00000
15 -10.6740 1.00000
16 -10.4952 1.00000
17 -10.4230 1.00000
18 -10.2274 1.00000
19 -9.6635 1.00000
20 -8.2791 1.00000
21 -7.7345 1.00000
22 -7.5173 1.00000
23 -6.9197 1.00000
24 -6.8077 1.00000
25 -6.7134 1.00001
26 -6.6088 1.00022
27 -6.2087 0.99977
28 -1.6162 -0.00000
29 -0.5378 0.00000
30 -0.1809 0.00000
31 -0.1454 0.00000
32 0.0478 0.00000
33 0.1066 0.00000
34 0.1071 0.00000
35 0.2390 0.00000
36 0.2889 0.00000
37 0.2961 0.00000
38 0.3615 0.00000
39 0.4576 0.00000
40 0.4642 0.00000
41 0.4679 0.00000
42 0.4793 0.00000
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45 0.5413 0.00000
46 0.5894 0.00000
47 0.6445 0.00000
48 0.6640 0.00000
49 0.6931 0.00000
50 0.7119 0.00000
51 0.7388 0.00000
52 0.7941 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.251 -0.006 0.011 -0.001 -0.011 0.021 -0.001
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-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.251 -0.006 0.011 -0.001 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.557 -5.957 -0.683 1.199 -0.103 0.292 -0.506 0.046
-5.957 3.260 0.502 -0.885 0.077 -0.198 0.343 -0.032
-0.683 0.502 5.192 0.606 0.027 -1.625 -0.308 -0.009
1.199 -0.885 0.606 5.381 0.260 -0.307 -1.683 -0.127
-0.103 0.077 0.027 0.260 5.571 -0.010 -0.127 -1.795
0.292 -0.198 -1.625 -0.307 -0.010 0.532 0.134 0.002
-0.506 0.343 -0.308 -1.683 -0.127 0.134 0.548 0.054
0.046 -0.032 -0.009 -0.127 -1.795 0.002 0.054 0.605
total augmentation occupancy for first ion, spin component: 2
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0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
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0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000
------------------------ 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 1169.51376 2153.42113 1301.01534 -9.29543 -207.86496 -230.13592
Hartree 1738.71261 2749.93673 2053.18315 -25.76796 -182.88514 -192.28217
E(xc) -215.72506 -215.44915 -215.59442 0.24014 -0.02025 0.00557
Local -3466.45500 -5471.94400 -3927.82182 35.36566 392.84465 420.72632
n-local -87.99340 -93.78479 -95.50347 -2.01549 -1.58778 -1.82428
augment 13.60717 15.35436 15.67380 0.49099 0.22991 0.43680
Kinetic 844.38407 858.40538 864.79656 0.94319 -0.81467 3.09250
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0116953 -3.1161827 -3.3067081 -0.0389130 -0.0982490 0.0188365
in kB -0.4021058 -0.4160564 -0.4414944 -0.0051955 -0.0131177 0.0025149
external PRESSURE = -0.4198856 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
-----------------------------------------------------------------------------------------------
-.984E+01 -.303E+02 0.495E+02 0.992E+01 0.314E+02 -.516E+02 -.108E+00 -.103E+01 0.216E+01 0.531E-03 -.432E-03 0.713E-03
0.163E+02 -.474E+01 0.144E+03 -.171E+02 0.225E+01 -.142E+03 0.680E+00 0.237E+01 -.210E+01 -.146E-03 0.224E-02 -.237E-02
-.657E+02 -.186E+03 0.860E+02 0.659E+02 0.187E+03 -.862E+02 -.154E+00 -.384E+00 0.135E+00 -.290E-02 -.263E-02 -.277E-02
0.861E+02 0.213E+03 -.722E+02 -.880E+02 -.218E+03 0.760E+02 0.191E+01 0.501E+01 -.375E+01 0.219E-02 -.115E-03 0.334E-03
-.233E+03 0.641E+02 0.245E+02 0.239E+03 -.661E+02 -.269E+02 -.593E+01 0.201E+01 0.240E+01 -.877E-03 -.245E-02 0.196E-02
0.221E+03 -.974E+02 -.320E+02 -.227E+03 0.994E+02 0.311E+02 0.623E+01 -.200E+01 0.845E+00 0.213E-02 -.606E-03 0.338E-02
0.176E+02 0.175E+02 0.815E+02 -.192E+02 -.198E+02 -.862E+02 0.159E+01 0.234E+01 0.480E+01 0.132E-03 0.366E-03 0.262E-03
-.133E+02 -.510E+02 0.615E+02 0.139E+02 0.539E+02 -.663E+02 -.586E+00 -.293E+01 0.481E+01 -.390E-03 -.439E-03 0.131E-03
-.294E+02 -.616E+02 -.324E+02 0.311E+02 0.643E+02 0.372E+02 -.168E+01 -.265E+01 -.476E+01 -.239E-03 -.215E-03 -.227E-03
-.351E+02 0.756E+02 -.154E+02 0.391E+02 -.793E+02 0.160E+02 -.411E+01 0.369E+01 -.673E+00 0.552E-03 -.106E-03 0.136E-04
0.344E+02 0.193E+02 -.710E+02 -.359E+02 -.175E+02 0.760E+02 0.155E+01 -.181E+01 -.503E+01 0.298E-03 0.262E-03 0.539E-03
0.627E+02 0.582E+02 0.211E+02 -.670E+02 -.608E+02 -.235E+02 0.437E+01 0.264E+01 0.236E+01 -.154E-03 -.196E-03 -.312E-03
-.432E+02 0.731E+02 -.849E+01 0.438E+02 -.786E+02 0.925E+01 -.657E+00 0.549E+01 -.773E+00 -.135E-03 -.214E-03 0.293E-03
-.469E+02 -.983E+00 0.660E+02 0.473E+02 0.209E+01 -.715E+02 -.387E+00 -.111E+01 0.544E+01 -.209E-03 -.314E-03 -.314E-03
-.798E+02 -.236E+02 -.302E+02 0.841E+02 0.263E+02 0.328E+02 -.421E+01 -.270E+01 -.262E+01 0.270E-04 -.157E-03 0.363E-03
0.765E+02 0.336E+02 -.132E+02 -.800E+02 -.379E+02 0.136E+02 0.349E+01 0.432E+01 -.377E+00 0.197E-03 -.172E-04 0.477E-03
0.439E+02 -.565E+02 -.520E+02 -.454E+02 0.604E+02 0.560E+02 0.144E+01 -.381E+01 -.394E+01 0.300E-03 -.327E-03 0.121E-03
0.456E+02 -.454E+02 0.511E+02 -.463E+02 0.478E+02 -.561E+02 0.631E+00 -.237E+01 0.500E+01 0.151E-03 0.718E-05 -.545E-04
0.736E+02 0.146E+03 0.208E+03 -.758E+02 -.145E+03 -.243E+03 0.216E+01 -.845E+00 0.342E+02 -.127E-02 -.118E-02 -.673E-03
-.141E+03 -.205E+02 -.210E+03 0.136E+03 0.294E+02 0.243E+03 0.497E+01 -.888E+01 -.333E+02 0.141E-02 0.106E-02 0.172E-03
0.270E+02 -.114E+03 -.232E+03 -.871E+01 0.119E+03 0.262E+03 -.183E+02 -.482E+01 -.301E+02 -.602E-05 0.794E-02 0.679E-02
-----------------------------------------------------------------------------------------------
0.711E+01 0.748E+01 0.253E+02 0.000E+00 0.000E+00 -.568E-13 -.712E+01 -.747E+01 -.253E+02 0.158E-02 0.246E-02 0.884E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24073 10.41802 10.27499 -0.026261 0.005134 -0.001546
6.44853 11.39774 8.70609 -0.066890 -0.110706 -0.001871
6.95470 12.63816 8.68411 0.029791 0.096199 -0.022462
5.16683 7.93527 10.62578 -0.007189 -0.027726 0.014811
8.87782 9.78897 10.53271 -0.010457 -0.001366 0.007989
3.95553 11.56267 11.16265 0.029137 -0.007629 0.007237
6.13733 10.94215 7.75737 0.018710 0.023229 0.022524
7.06930 13.20744 7.75607 -0.000421 -0.000128 -0.000456
7.27843 13.14697 9.59791 0.004966 -0.003714 -0.001419
5.98580 7.20670 10.75824 -0.031879 0.046055 -0.002864
4.86150 8.30605 11.62060 0.019928 -0.011025 -0.047782
4.31038 7.41985 10.16276 0.040171 0.021831 0.013804
9.00331 8.70403 10.68378 0.006151 -0.000833 -0.016605
8.94095 10.00886 9.45258 -0.000768 -0.002812 0.019685
9.69907 10.31372 11.04301 0.022214 -0.016868 -0.002226
3.26959 10.70198 11.23560 -0.011740 -0.003867 -0.013507
3.67610 12.30071 11.92778 -0.007721 0.007301 0.007923
3.83841 12.02590 10.16773 -0.007698 0.006968 0.002114
5.57516 8.99537 9.75842 -0.011421 -0.015079 0.037993
7.64903 10.22941 11.10370 -0.004484 0.006782 0.005516
5.30331 11.16538 11.40910 0.015859 -0.011746 -0.028858
-----------------------------------------------------------------------------------
total drift: -0.008968 0.009869 0.004703
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5366483615 eV
energy without entropy= -116.5484477721 energy(sigma->0) = -116.54058150
d Force = 0.1880421E-03[-0.618E-04, 0.438E-03] d Energy = 0.1972823E-03-0.924E-05
d Force = 0.6017945E+00[ 0.608E+00, 0.596E+00] d Ewald = 0.6017960E+00-0.144E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 218( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1913186E-03 (-0.3542415E-02)
number of electron 53.9999972 magnetization -0.0000000
augmentation part 2.4824087 magnetization -0.0000000
free energy = -0.116536838623E+03 energy without entropy= -0.116548638154E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 218( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4460505E-04 (-0.6585358E-04)
number of electron 53.9999972 magnetization -0.0000000
augmentation part 2.4825248 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2273
1.2273
free energy = -0.116536883228E+03 energy without entropy= -0.116548680949E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 218( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.7456511E-06 (-0.2168011E-05)
number of electron 53.9999972 magnetization -0.0000000
augmentation part 2.4825248 magnetization -0.0000000
free energy = -0.116536882482E+03 energy without entropy= -0.116548680211E+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 -93.7791 2 -58.4240 3 -58.8429 4 -59.5766 5 -59.5297
6 -59.5302 7 -41.8939 8 -42.0488 9 -42.0170 10 -41.8153
11 -41.8664 12 -41.8406 13 -41.7732 14 -41.8202 15 -41.7753
16 -41.7964 17 -41.8012 18 -41.8096 19 -80.3206 20 -80.2485
21 -80.2433
E-fermi : -6.0405 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 -25.4490 1.00000
2 -24.7986 1.00000
3 -24.7604 1.00000
4 -18.7886 1.00000
5 -17.1250 1.00000
6 -16.6986 1.00000
7 -16.4182 1.00000
8 -14.1578 1.00000
9 -12.9100 1.00000
10 -11.8378 1.00000
11 -11.5714 1.00000
12 -11.3865 1.00000
13 -10.8685 1.00000
14 -10.8067 1.00000
15 -10.6738 1.00000
16 -10.4947 1.00000
17 -10.4240 1.00000
18 -10.2276 1.00000
19 -9.6634 1.00000
20 -8.2810 1.00000
21 -7.7342 1.00000
22 -7.5160 1.00000
23 -6.9178 1.00000
24 -6.8080 1.00000
25 -6.7121 1.00001
26 -6.6093 1.00022
27 -6.2087 0.99977
28 -1.6212 -0.00000
29 -0.5380 0.00000
30 -0.1803 0.00000
31 -0.1450 0.00000
32 0.0476 0.00000
33 0.1064 0.00000
34 0.1071 0.00000
35 0.2397 0.00000
36 0.2871 0.00000
37 0.2968 0.00000
38 0.3623 0.00000
39 0.4577 0.00000
40 0.4628 0.00000
41 0.4674 0.00000
42 0.4789 0.00000
43 0.5021 0.00000
44 0.5189 0.00000
45 0.5411 0.00000
46 0.5885 0.00000
47 0.6466 0.00000
48 0.6644 0.00000
49 0.6909 0.00000
50 0.7105 0.00000
51 0.7388 0.00000
52 0.7925 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4490 1.00000
2 -24.7986 1.00000
3 -24.7604 1.00000
4 -18.7886 1.00000
5 -17.1250 1.00000
6 -16.6986 1.00000
7 -16.4182 1.00000
8 -14.1578 1.00000
9 -12.9100 1.00000
10 -11.8378 1.00000
11 -11.5714 1.00000
12 -11.3865 1.00000
13 -10.8685 1.00000
14 -10.8067 1.00000
15 -10.6738 1.00000
16 -10.4947 1.00000
17 -10.4240 1.00000
18 -10.2276 1.00000
19 -9.6634 1.00000
20 -8.2810 1.00000
21 -7.7342 1.00000
22 -7.5160 1.00000
23 -6.9178 1.00000
24 -6.8080 1.00000
25 -6.7121 1.00001
26 -6.6093 1.00022
27 -6.2087 0.99977
28 -1.6212 -0.00000
29 -0.5380 0.00000
30 -0.1803 0.00000
31 -0.1450 0.00000
32 0.0476 0.00000
33 0.1064 0.00000
34 0.1071 0.00000
35 0.2397 0.00000
36 0.2871 0.00000
37 0.2968 0.00000
38 0.3623 0.00000
39 0.4577 0.00000
40 0.4628 0.00000
41 0.4674 0.00000
42 0.4789 0.00000
43 0.5021 0.00000
44 0.5189 0.00000
45 0.5411 0.00000
46 0.5885 0.00000
47 0.6466 0.00000
48 0.6644 0.00000
49 0.6909 0.00000
50 0.7105 0.00000
51 0.7388 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.251 -0.006 0.011 -0.001 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.251 -0.006 0.011 -0.001 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.552 -5.954 -0.679 1.198 -0.102 0.291 -0.506 0.046
-5.954 3.258 0.499 -0.885 0.076 -0.197 0.343 -0.032
-0.679 0.499 5.189 0.605 0.026 -1.624 -0.307 -0.009
1.198 -0.885 0.605 5.381 0.259 -0.307 -1.683 -0.126
-0.102 0.076 0.026 0.259 5.568 -0.009 -0.127 -1.794
0.291 -0.197 -1.624 -0.307 -0.009 0.532 0.134 0.002
-0.506 0.343 -0.307 -1.683 -0.127 0.134 0.548 0.053
0.046 -0.032 -0.009 -0.126 -1.794 0.002 0.053 0.604
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000
------------------------ 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 1169.11125 2153.42840 1301.20004 -9.70114 -207.83123 -230.05009
Hartree 1738.30483 2749.97366 2053.29647 -26.04708 -182.82518 -192.21281
E(xc) -215.72174 -215.44582 -215.59198 0.23986 -0.02032 0.00595
Local -3465.62728 -5472.00811 -3928.12193 36.02798 392.75637 420.57607
n-local -88.00283 -93.78723 -95.50266 -2.02040 -1.58963 -1.82600
augment 13.60910 15.35547 15.67553 0.49216 0.22906 0.43617
Kinetic 844.36560 858.36380 864.79132 0.95595 -0.81845 3.08482
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0169297 -3.1756796 -3.3090641 -0.0526837 -0.0993657 0.0141167
in kB -0.4028047 -0.4240001 -0.4418090 -0.0070340 -0.0132668 0.0018848
external PRESSURE = -0.4228713 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
-----------------------------------------------------------------------------------------------
-.979E+01 -.304E+02 0.495E+02 0.988E+01 0.314E+02 -.516E+02 -.113E+00 -.104E+01 0.218E+01 0.128E-03 -.183E-02 -.406E-03
0.163E+02 -.484E+01 0.144E+03 -.170E+02 0.238E+01 -.142E+03 0.687E+00 0.239E+01 -.210E+01 0.325E-02 0.888E-03 0.435E-02
-.657E+02 -.186E+03 0.861E+02 0.658E+02 0.187E+03 -.862E+02 -.159E+00 -.399E+00 0.131E+00 0.798E-03 -.587E-02 0.662E-02
0.860E+02 0.213E+03 -.722E+02 -.879E+02 -.218E+03 0.760E+02 0.191E+01 0.501E+01 -.375E+01 -.296E-02 0.250E-02 -.120E-02
-.233E+03 0.642E+02 0.246E+02 0.239E+03 -.662E+02 -.270E+02 -.592E+01 0.201E+01 0.239E+01 -.828E-04 0.531E-02 -.214E-02
0.221E+03 -.974E+02 -.320E+02 -.227E+03 0.994E+02 0.312E+02 0.623E+01 -.198E+01 0.845E+00 -.869E-03 -.189E-02 -.500E-02
0.177E+02 0.175E+02 0.815E+02 -.192E+02 -.198E+02 -.863E+02 0.159E+01 0.234E+01 0.481E+01 0.329E-03 -.335E-03 0.186E-04
-.133E+02 -.509E+02 0.615E+02 0.139E+02 0.539E+02 -.663E+02 -.583E+00 -.293E+01 0.481E+01 0.808E-03 0.233E-03 0.666E-03
-.294E+02 -.616E+02 -.324E+02 0.311E+02 0.643E+02 0.372E+02 -.168E+01 -.265E+01 -.476E+01 -.903E-04 -.894E-03 0.131E-02
-.351E+02 0.756E+02 -.154E+02 0.392E+02 -.792E+02 0.160E+02 -.411E+01 0.368E+01 -.673E+00 -.101E-02 -.216E-03 -.245E-03
0.344E+02 0.193E+02 -.710E+02 -.360E+02 -.175E+02 0.760E+02 0.155E+01 -.181E+01 -.504E+01 -.128E-03 0.689E-03 -.262E-03
0.626E+02 0.583E+02 0.212E+02 -.670E+02 -.609E+02 -.235E+02 0.436E+01 0.264E+01 0.236E+01 -.607E-03 0.109E-02 0.314E-03
-.431E+02 0.731E+02 -.843E+01 0.437E+02 -.786E+02 0.918E+01 -.649E+00 0.548E+01 -.767E+00 0.107E-02 0.113E-02 0.248E-03
-.469E+02 -.104E+01 0.660E+02 0.473E+02 0.215E+01 -.714E+02 -.395E+00 -.111E+01 0.544E+01 -.820E-03 0.242E-03 0.583E-03
-.799E+02 -.235E+02 -.302E+02 0.841E+02 0.261E+02 0.329E+02 -.422E+01 -.269E+01 -.263E+01 -.640E-03 0.161E-02 -.132E-02
0.765E+02 0.336E+02 -.131E+02 -.800E+02 -.380E+02 0.135E+02 0.349E+01 0.432E+01 -.370E+00 -.283E-04 -.120E-03 -.191E-03
0.440E+02 -.564E+02 -.521E+02 -.454E+02 0.602E+02 0.560E+02 0.144E+01 -.380E+01 -.395E+01 0.208E-03 0.165E-03 -.131E-02
0.456E+02 -.455E+02 0.510E+02 -.462E+02 0.479E+02 -.560E+02 0.631E+00 -.237E+01 0.499E+01 0.217E-03 -.183E-02 -.428E-03
0.737E+02 0.146E+03 0.208E+03 -.759E+02 -.145E+03 -.243E+03 0.217E+01 -.874E+00 0.342E+02 0.828E-02 -.122E-03 -.619E-02
-.141E+03 -.207E+02 -.210E+03 0.136E+03 0.296E+02 0.243E+03 0.498E+01 -.892E+01 -.332E+02 -.430E-02 -.946E-02 0.276E-02
0.269E+02 -.114E+03 -.232E+03 -.851E+01 0.119E+03 0.262E+03 -.184E+02 -.485E+01 -.301E+02 -.313E-02 -.207E-01 -.602E-02
-----------------------------------------------------------------------------------------------
0.712E+01 0.758E+01 0.253E+02 0.000E+00 0.000E+00 -.568E-13 -.713E+01 -.754E+01 -.253E+02 0.426E-03 -.294E-01 -.784E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24053 10.41866 10.27498 -0.024061 -0.005261 0.002390
6.44805 11.39736 8.70574 -0.045162 -0.057563 0.007802
6.95443 12.63860 8.68308 0.012483 0.053812 -0.026872
5.16738 7.93547 10.62573 -0.003724 -0.040412 0.014999
8.87741 9.78844 10.53306 -0.002000 -0.012032 -0.000745
3.95572 11.56282 11.16329 0.023616 0.010233 0.005050
6.13681 10.94177 7.75764 0.013675 0.017346 0.009143
7.06833 13.20739 7.75462 0.000021 -0.001533 0.001838
7.27871 13.14750 9.59654 0.004502 -0.002285 -0.000023
5.98710 7.20765 10.75842 -0.033201 0.046890 -0.001914
4.86131 8.30559 11.62028 0.017480 -0.008334 -0.039953
4.31189 7.41895 10.16233 0.036945 0.020360 0.013366
9.00126 8.70288 10.68306 0.005708 0.006684 -0.018505
8.94215 10.00944 9.45291 -0.002957 -0.004686 0.027555
9.69923 10.31119 11.04455 0.021566 -0.016319 -0.001583
3.27014 10.70186 11.23482 -0.012343 -0.007435 -0.013343
3.67550 12.29981 11.92955 -0.005626 0.001896 0.002717
3.83834 12.02786 10.16874 -0.006368 0.001354 0.012579
5.57472 8.99563 9.75882 -0.004637 0.003480 0.030991
7.64914 10.23004 11.10344 -0.014112 0.010305 0.006535
5.30364 11.16645 11.40939 0.018196 -0.016499 -0.032027
-----------------------------------------------------------------------------------
total drift: -0.008757 0.009404 0.005988
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5368824820 eV
energy without entropy= -116.5486802112 energy(sigma->0) = -116.54081506
d Force = 0.2329919E-03[ 0.192E-03, 0.274E-03] d Energy = 0.2341205E-03-0.113E-05
d Force = 0.2105533E+00[ 0.212E+00, 0.209E+00] d Ewald = 0.2105534E+00-0.733E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000234 1 .order -0.000233 -0.000274 -0.000192
(g-gl).g = 0.199E-02 g.g = 0.218E-02 gl.gl = 0.162E-02
g(Force) = 0.218E-02 g(Stress)= 0.000E+00 ortho =-0.153E-03
gamma = 1.22628
trial = 0.13770
opt step = 0.45793 (harmonic = 0.45793) maximal distance =0.00651101
next E = -116.537104 (d E = -0.00046)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 219( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2060852E-04 (-0.1900362E-01)
number of electron 53.9999968 magnetization -0.0000000
augmentation part 2.4823139 magnetization -0.0000000
free energy = -0.116536862619E+03 energy without entropy= -0.116548662874E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 219( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2275954E-03 (-0.3423143E-03)
number of electron 53.9999968 magnetization -0.0000000
augmentation part 2.4826114 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2626
1.2626
free energy = -0.116537090215E+03 energy without entropy= -0.116548885501E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 219( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.4640205E-05 (-0.1268498E-04)
number of electron 53.9999968 magnetization -0.0000000
augmentation part 2.4824839 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6411
0.9795 2.3027
free energy = -0.116537085574E+03 energy without entropy= -0.116548879398E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 219( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1451366E-04 (-0.5201541E-05)
number of electron 53.9999968 magnetization -0.0000000
augmentation part 2.4824551 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4636
2.4092 0.9908 0.9908
free energy = -0.116537100088E+03 energy without entropy= -0.116548895396E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 219( 5) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5981842E-06 (-0.7459407E-06)
number of electron 53.9999968 magnetization -0.0000000
augmentation part 2.4824551 magnetization -0.0000000
free energy = -0.116537100686E+03 energy without entropy= -0.116548895210E+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 -93.7842 2 -58.4281 3 -58.8489 4 -59.5742 5 -59.5313
6 -59.5324 7 -41.9060 8 -42.0501 9 -42.0244 10 -41.8097
11 -41.8697 12 -41.8397 13 -41.7646 14 -41.8128 15 -41.7741
16 -41.7996 17 -41.7942 18 -41.8011 19 -80.3233 20 -80.2519
21 -80.2472
E-fermi : -6.0415 XC(G=0): -0.2598 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4544 1.00000
2 -24.8059 1.00000
3 -24.7670 1.00000
4 -18.7824 1.00000
5 -17.1239 1.00000
6 -16.6972 1.00000
7 -16.4148 1.00000
8 -14.1656 1.00000
9 -12.9139 1.00000
10 -11.8426 1.00000
11 -11.5731 1.00000
12 -11.3875 1.00000
13 -10.8694 1.00000
14 -10.8070 1.00000
15 -10.6735 1.00000
16 -10.4943 1.00000
17 -10.4270 1.00000
18 -10.2282 1.00000
19 -9.6636 1.00000
20 -8.2860 1.00000
21 -7.7347 1.00000
22 -7.5140 1.00000
23 -6.9136 1.00000
24 -6.8096 1.00000
25 -6.7105 1.00001
26 -6.6112 1.00021
27 -6.2096 0.99978
28 -1.6328 -0.00000
29 -0.5376 0.00000
30 -0.1787 0.00000
31 -0.1440 0.00000
32 0.0471 0.00000
33 0.1053 0.00000
34 0.1076 0.00000
35 0.2406 0.00000
36 0.2825 0.00000
37 0.2972 0.00000
38 0.3642 0.00000
39 0.4564 0.00000
40 0.4606 0.00000
41 0.4678 0.00000
42 0.4799 0.00000
43 0.5011 0.00000
44 0.5181 0.00000
45 0.5401 0.00000
46 0.5853 0.00000
47 0.6466 0.00000
48 0.6639 0.00000
49 0.6855 0.00000
50 0.7065 0.00000
51 0.7384 0.00000
52 0.7902 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4544 1.00000
2 -24.8059 1.00000
3 -24.7670 1.00000
4 -18.7824 1.00000
5 -17.1239 1.00000
6 -16.6972 1.00000
7 -16.4148 1.00000
8 -14.1656 1.00000
9 -12.9139 1.00000
10 -11.8426 1.00000
11 -11.5731 1.00000
12 -11.3875 1.00000
13 -10.8694 1.00000
14 -10.8070 1.00000
15 -10.6735 1.00000
16 -10.4943 1.00000
17 -10.4270 1.00000
18 -10.2282 1.00000
19 -9.6636 1.00000
20 -8.2860 1.00000
21 -7.7347 1.00000
22 -7.5140 1.00000
23 -6.9136 1.00000
24 -6.8096 1.00000
25 -6.7105 1.00001
26 -6.6112 1.00021
27 -6.2096 0.99978
28 -1.6328 -0.00000
29 -0.5376 0.00000
30 -0.1787 0.00000
31 -0.1440 0.00000
32 0.0471 0.00000
33 0.1053 0.00000
34 0.1076 0.00000
35 0.2406 0.00000
36 0.2825 0.00000
37 0.2972 0.00000
38 0.3642 0.00000
39 0.4564 0.00000
40 0.4606 0.00000
41 0.4678 0.00000
42 0.4799 0.00000
43 0.5011 0.00000
44 0.5181 0.00000
45 0.5401 0.00000
46 0.5853 0.00000
47 0.6466 0.00000
48 0.6639 0.00000
49 0.6855 0.00000
50 0.7065 0.00000
51 0.7384 0.00000
52 0.7902 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.407 -0.004 0.008 -0.001 -0.008 0.015 -0.001
27.407 38.252 -0.006 0.011 -0.001 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.001 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.007 -0.000
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.407 -0.004 0.008 -0.001 -0.008 0.015 -0.001
27.407 38.252 -0.006 0.011 -0.001 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.001 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.007 -0.000
0.015 0.021 0.004 8.123 0.002 0.007 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.539 -5.946 -0.673 1.194 -0.097 0.288 -0.504 0.044
-5.946 3.253 0.496 -0.882 0.073 -0.196 0.342 -0.031
-0.673 0.496 5.182 0.600 0.025 -1.621 -0.306 -0.009
1.194 -0.882 0.600 5.380 0.257 -0.305 -1.682 -0.126
-0.097 0.073 0.025 0.257 5.560 -0.009 -0.126 -1.791
0.288 -0.196 -1.621 -0.305 -0.009 0.531 0.133 0.002
-0.504 0.342 -0.306 -1.682 -0.126 0.133 0.548 0.053
0.044 -0.031 -0.009 -0.126 -1.791 0.002 0.053 0.603
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
------------------------ 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 1168.16945 2153.44624 1301.62539 -10.64385 -207.75175 -229.84777
Hartree 1737.40977 2750.07243 2053.56184 -26.66242 -182.68367 -192.04900
E(xc) -215.71261 -215.43686 -215.58486 0.23932 -0.02048 0.00683
Local -3463.74764 -5472.17976 -3928.81680 37.52487 392.55263 420.22694
n-local -88.02023 -93.78755 -95.49300 -2.03267 -1.59274 -1.83070
augment 13.61242 15.35652 15.67791 0.49463 0.22707 0.43466
Kinetic 844.33215 858.27988 864.78224 0.97663 -0.83203 3.06454
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0125437 -3.3049348 -3.3031223 -0.1034878 -0.1009685 0.0055036
in kB -0.4022191 -0.4412576 -0.4410156 -0.0138172 -0.0134808 0.0007348
external PRESSURE = -0.4281641 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
-----------------------------------------------------------------------------------------------
-.967E+01 -.304E+02 0.494E+02 0.977E+01 0.314E+02 -.516E+02 -.119E+00 -.107E+01 0.220E+01 -.746E-03 -.792E-03 0.124E-02
0.162E+02 -.505E+01 0.144E+03 -.169E+02 0.269E+01 -.142E+03 0.698E+00 0.243E+01 -.209E+01 -.302E-02 -.271E-02 -.298E-02
-.655E+02 -.186E+03 0.862E+02 0.656E+02 0.186E+03 -.864E+02 -.172E+00 -.435E+00 0.129E+00 -.783E-03 0.365E-02 -.337E-02
0.859E+02 0.213E+03 -.724E+02 -.878E+02 -.218E+03 0.761E+02 0.191E+01 0.500E+01 -.376E+01 0.174E-02 0.372E-03 0.237E-03
-.233E+03 0.645E+02 0.246E+02 0.239E+03 -.665E+02 -.270E+02 -.592E+01 0.202E+01 0.238E+01 -.127E-02 -.205E-02 0.175E-02
0.221E+03 -.973E+02 -.321E+02 -.227E+03 0.993E+02 0.312E+02 0.623E+01 -.196E+01 0.837E+00 0.238E-02 -.775E-03 0.299E-02
0.177E+02 0.176E+02 0.815E+02 -.193E+02 -.199E+02 -.863E+02 0.160E+01 0.235E+01 0.483E+01 -.273E-03 -.149E-03 -.292E-03
-.132E+02 -.508E+02 0.616E+02 0.138E+02 0.538E+02 -.664E+02 -.573E+00 -.292E+01 0.482E+01 -.184E-03 0.320E-03 -.318E-03
-.295E+02 -.616E+02 -.323E+02 0.312E+02 0.642E+02 0.371E+02 -.169E+01 -.265E+01 -.476E+01 0.409E-05 0.569E-03 0.759E-04
-.352E+02 0.755E+02 -.154E+02 0.393E+02 -.791E+02 0.161E+02 -.411E+01 0.367E+01 -.675E+00 -.383E-03 0.663E-03 -.139E-03
0.345E+02 0.193E+02 -.710E+02 -.361E+02 -.175E+02 0.760E+02 0.157E+01 -.181E+01 -.504E+01 0.532E-03 0.452E-04 -.464E-03
0.625E+02 0.584E+02 0.212E+02 -.668E+02 -.611E+02 -.236E+02 0.435E+01 0.266E+01 0.237E+01 0.653E-03 0.425E-03 0.123E-03
-.429E+02 0.732E+02 -.829E+01 0.435E+02 -.786E+02 0.902E+01 -.628E+00 0.548E+01 -.753E+00 -.190E-03 -.212E-03 0.288E-03
-.471E+02 -.117E+01 0.659E+02 0.475E+02 0.229E+01 -.713E+02 -.413E+00 -.112E+01 0.542E+01 -.290E-03 -.236E-03 -.376E-03
-.799E+02 -.232E+02 -.304E+02 0.841E+02 0.258E+02 0.330E+02 -.422E+01 -.266E+01 -.264E+01 0.154E-04 -.101E-04 0.404E-03
0.765E+02 0.337E+02 -.130E+02 -.800E+02 -.380E+02 0.133E+02 0.349E+01 0.433E+01 -.353E+00 0.520E-05 -.317E-03 0.458E-03
0.441E+02 -.562E+02 -.522E+02 -.455E+02 0.600E+02 0.561E+02 0.145E+01 -.377E+01 -.395E+01 0.215E-03 -.136E-04 0.436E-03
0.456E+02 -.457E+02 0.508E+02 -.462E+02 0.480E+02 -.558E+02 0.632E+00 -.239E+01 0.497E+01 0.155E-03 0.118E-03 -.394E-03
0.740E+02 0.145E+03 0.208E+03 -.762E+02 -.144E+03 -.242E+03 0.220E+01 -.941E+00 0.342E+02 -.329E-02 -.317E-02 0.285E-02
-.141E+03 -.212E+02 -.210E+03 0.136E+03 0.302E+02 0.243E+03 0.499E+01 -.901E+01 -.332E+02 -.327E-03 0.160E-02 0.922E-03
0.265E+02 -.114E+03 -.232E+03 -.806E+01 0.119E+03 0.262E+03 -.184E+02 -.492E+01 -.301E+02 0.276E-02 0.542E-02 0.414E-02
-----------------------------------------------------------------------------------------------
0.714E+01 0.772E+01 0.252E+02 -.426E-13 0.142E-13 -.284E-12 -.715E+01 -.772E+01 -.252E+02 -.230E-02 0.273E-02 0.758E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24007 10.42015 10.27495 -0.019161 -0.027402 0.011574
6.44694 11.39647 8.70492 0.005761 0.064042 0.032727
6.95380 12.63962 8.68069 -0.028780 -0.049344 -0.030914
5.16868 7.93593 10.62563 0.000668 -0.071538 0.015320
8.87647 9.78723 10.53385 0.020693 -0.031887 -0.024442
3.95616 11.56319 11.16477 0.006725 0.053035 -0.009338
6.13560 10.94088 7.75827 0.001332 0.002410 -0.023591
7.06608 13.20728 7.75124 0.001378 -0.003984 0.005801
7.27937 13.14873 9.59337 0.003271 0.000245 0.002426
5.99013 7.20985 10.75885 -0.035487 0.047999 0.000341
4.86087 8.30451 11.61954 0.011009 -0.001860 -0.021415
4.31540 7.41687 10.16133 0.029652 0.017338 0.012743
8.99650 8.70020 10.68137 0.004290 0.025249 -0.023204
8.94494 10.01079 9.45368 -0.008101 -0.009048 0.049705
9.69961 10.30531 11.04814 0.018106 -0.016210 -0.001739
3.27141 10.70158 11.23298 -0.012942 -0.014609 -0.013819
3.67412 12.29770 11.93366 -0.000860 -0.011467 -0.011297
3.83817 12.03241 10.17111 -0.003181 -0.013712 0.040090
5.57369 8.99622 9.75976 0.012439 0.049122 0.019618
7.64940 10.23149 11.10282 -0.037318 0.018691 0.007912
5.30438 11.16894 11.41006 0.030506 -0.027070 -0.038497
-----------------------------------------------------------------------------------
total drift: -0.006538 0.007042 0.006118
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5371006862 eV
energy without entropy= -116.5488952097 energy(sigma->0) = -116.54103219
d Force = 0.2063847E-03[-0.332E-04, 0.446E-03] d Energy = 0.2182042E-03-0.118E-04
d Force = 0.4986367E+00[ 0.505E+00, 0.492E+00] d Ewald = 0.4986377E+00-0.963E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 220( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2540477E-03 (-0.7189987E-02)
number of electron 53.9999966 magnetization -0.0000000
augmentation part 2.4826093 magnetization -0.0000000
free energy = -0.116537354136E+03 energy without entropy= -0.116549151764E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 220( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9218623E-04 (-0.1267934E-03)
number of electron 53.9999966 magnetization -0.0000000
augmentation part 2.4826196 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2288
1.2288
free energy = -0.116537446322E+03 energy without entropy= -0.116549241627E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 220( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.2594057E-05 (-0.4101195E-05)
number of electron 53.9999966 magnetization -0.0000000
augmentation part 2.4826196 magnetization -0.0000000
free energy = -0.116537443728E+03 energy without entropy= -0.116549240279E+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 -93.7828 2 -58.4270 3 -58.8490 4 -59.5730 5 -59.5306
6 -59.5337 7 -41.9060 8 -42.0533 9 -42.0170 10 -41.8202
11 -41.8737 12 -41.8457 13 -41.7684 14 -41.8133 15 -41.7709
16 -41.7947 17 -41.7967 18 -41.8012 19 -80.3227 20 -80.2502
21 -80.2489
E-fermi : -6.0424 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 -25.4541 1.00000
2 -24.8041 1.00000
3 -24.7667 1.00000
4 -18.7811 1.00000
5 -17.1257 1.00000
6 -16.7018 1.00000
7 -16.4152 1.00000
8 -14.1651 1.00000
9 -12.9134 1.00000
10 -11.8435 1.00000
11 -11.5725 1.00000
12 -11.3864 1.00000
13 -10.8707 1.00000
14 -10.8090 1.00000
15 -10.6726 1.00000
16 -10.4957 1.00000
17 -10.4278 1.00000
18 -10.2277 1.00000
19 -9.6619 1.00000
20 -8.2861 1.00000
21 -7.7363 1.00000
22 -7.5158 1.00000
23 -6.9131 1.00000
24 -6.8097 1.00000
25 -6.7107 1.00001
26 -6.6118 1.00021
27 -6.2106 0.99977
28 -1.6323 -0.00000
29 -0.5395 0.00000
30 -0.1806 0.00000
31 -0.1473 0.00000
32 0.0472 0.00000
33 0.1039 0.00000
34 0.1067 0.00000
35 0.2421 0.00000
36 0.2852 0.00000
37 0.2979 0.00000
38 0.3640 0.00000
39 0.4576 0.00000
40 0.4620 0.00000
41 0.4676 0.00000
42 0.4786 0.00000
43 0.5015 0.00000
44 0.5182 0.00000
45 0.5444 0.00000
46 0.5882 0.00000
47 0.6483 0.00000
48 0.6679 0.00000
49 0.6893 0.00000
50 0.7082 0.00000
51 0.7401 0.00000
52 0.7901 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4541 1.00000
2 -24.8041 1.00000
3 -24.7667 1.00000
4 -18.7811 1.00000
5 -17.1257 1.00000
6 -16.7018 1.00000
7 -16.4152 1.00000
8 -14.1651 1.00000
9 -12.9134 1.00000
10 -11.8435 1.00000
11 -11.5725 1.00000
12 -11.3864 1.00000
13 -10.8707 1.00000
14 -10.8090 1.00000
15 -10.6726 1.00000
16 -10.4957 1.00000
17 -10.4278 1.00000
18 -10.2277 1.00000
19 -9.6619 1.00000
20 -8.2861 1.00000
21 -7.7363 1.00000
22 -7.5158 1.00000
23 -6.9131 1.00000
24 -6.8097 1.00000
25 -6.7107 1.00001
26 -6.6118 1.00021
27 -6.2106 0.99977
28 -1.6323 -0.00000
29 -0.5395 0.00000
30 -0.1806 0.00000
31 -0.1473 0.00000
32 0.0472 0.00000
33 0.1039 0.00000
34 0.1067 0.00000
35 0.2422 0.00000
36 0.2852 0.00000
37 0.2979 0.00000
38 0.3640 0.00000
39 0.4576 0.00000
40 0.4620 0.00000
41 0.4676 0.00000
42 0.4786 0.00000
43 0.5015 0.00000
44 0.5182 0.00000
45 0.5444 0.00000
46 0.5882 0.00000
47 0.6483 0.00000
48 0.6679 0.00000
49 0.6893 0.00000
50 0.7082 0.00000
51 0.7401 0.00000
52 0.7901 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.001 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.001 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.001 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.001 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
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total augmentation occupancy for first ion, spin component: 1
11.547 -5.951 -0.671 1.197 -0.100 0.288 -0.505 0.045
-5.951 3.256 0.495 -0.884 0.075 -0.196 0.342 -0.032
-0.671 0.495 5.187 0.604 0.026 -1.623 -0.307 -0.009
1.197 -0.884 0.604 5.383 0.255 -0.307 -1.683 -0.125
-0.100 0.075 0.026 0.255 5.563 -0.009 -0.125 -1.792
0.288 -0.196 -1.623 -0.307 -0.009 0.532 0.134 0.002
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0.045 -0.032 -0.009 -0.125 -1.792 0.002 0.053 0.604
total augmentation occupancy for first ion, spin component: 2
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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 1167.54536 2154.00135 1301.70690 -11.30244 -207.68161 -229.70231
Hartree 1736.93383 2750.38151 2053.76027 -27.12031 -182.68487 -191.97302
E(xc) -215.71676 -215.44014 -215.58968 0.23891 -0.02067 0.00770
Local -3462.65797 -5472.99754 -3929.12676 38.60374 392.49535 420.02358
n-local -88.02924 -93.77626 -95.49670 -2.03588 -1.58666 -1.83525
augment 13.61429 15.35398 15.68065 0.49688 0.22532 0.43371
Kinetic 844.36314 858.24681 864.85197 1.00426 -0.83946 3.05099
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0032028 -3.2861359 -3.2692012 -0.1148396 -0.0925989 0.0053963
in kB -0.4009720 -0.4387477 -0.4364867 -0.0153328 -0.0123633 0.0007205
external PRESSURE = -0.4254021 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
-----------------------------------------------------------------------------------------------
-.966E+01 -.304E+02 0.495E+02 0.977E+01 0.314E+02 -.517E+02 -.107E+00 -.107E+01 0.218E+01 -.109E-02 -.362E-02 -.962E-03
0.162E+02 -.505E+01 0.144E+03 -.169E+02 0.269E+01 -.142E+03 0.698E+00 0.243E+01 -.210E+01 0.300E-02 -.316E-02 0.329E-02
-.655E+02 -.186E+03 0.863E+02 0.656E+02 0.186E+03 -.865E+02 -.168E+00 -.432E+00 0.136E+00 0.391E-02 -.167E-02 0.907E-02
0.858E+02 0.213E+03 -.723E+02 -.877E+02 -.218E+03 0.761E+02 0.190E+01 0.502E+01 -.375E+01 -.548E-02 0.260E-02 -.924E-03
-.233E+03 0.646E+02 0.245E+02 0.239E+03 -.667E+02 -.269E+02 -.591E+01 0.203E+01 0.239E+01 0.267E-02 0.600E-02 -.195E-02
0.221E+03 -.972E+02 -.322E+02 -.227E+03 0.992E+02 0.314E+02 0.623E+01 -.196E+01 0.836E+00 -.383E-02 -.475E-02 -.435E-02
0.177E+02 0.176E+02 0.815E+02 -.193E+02 -.200E+02 -.863E+02 0.160E+01 0.235E+01 0.482E+01 0.415E-03 -.698E-03 -.148E-03
-.132E+02 -.508E+02 0.616E+02 0.137E+02 0.537E+02 -.664E+02 -.570E+00 -.292E+01 0.482E+01 0.133E-02 0.838E-03 0.849E-03
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0.346E+02 0.193E+02 -.710E+02 -.361E+02 -.175E+02 0.761E+02 0.157E+01 -.181E+01 -.505E+01 -.513E-03 0.392E-03 -.132E-03
0.625E+02 0.585E+02 0.213E+02 -.668E+02 -.612E+02 -.237E+02 0.436E+01 0.267E+01 0.238E+01 -.134E-02 0.961E-03 0.538E-03
-.428E+02 0.732E+02 -.821E+01 0.434E+02 -.787E+02 0.894E+01 -.617E+00 0.548E+01 -.746E+00 0.187E-02 0.369E-03 0.454E-03
-.472E+02 -.127E+01 0.659E+02 0.476E+02 0.240E+01 -.712E+02 -.423E+00 -.113E+01 0.542E+01 -.407E-03 0.100E-03 -.152E-03
-.799E+02 -.230E+02 -.305E+02 0.841E+02 0.256E+02 0.331E+02 -.422E+01 -.264E+01 -.265E+01 -.317E-03 0.204E-02 -.184E-02
0.764E+02 0.337E+02 -.129E+02 -.799E+02 -.380E+02 0.132E+02 0.348E+01 0.433E+01 -.342E+00 -.296E-03 -.665E-04 0.427E-05
0.441E+02 -.561E+02 -.523E+02 -.456E+02 0.599E+02 0.562E+02 0.146E+01 -.376E+01 -.396E+01 -.222E-03 0.437E-03 -.124E-02
0.456E+02 -.458E+02 0.508E+02 -.462E+02 0.482E+02 -.557E+02 0.634E+00 -.240E+01 0.496E+01 -.416E-03 -.222E-02 -.106E-02
0.742E+02 0.145E+03 0.208E+03 -.765E+02 -.144E+03 -.242E+03 0.225E+01 -.949E+00 0.342E+02 0.537E-02 -.210E-01 -.977E-02
-.141E+03 -.215E+02 -.210E+03 0.136E+03 0.306E+02 0.243E+03 0.497E+01 -.907E+01 -.332E+02 0.475E-02 -.213E-01 0.306E-02
0.265E+02 -.115E+03 -.232E+03 -.800E+01 0.120E+03 0.262E+03 -.184E+02 -.495E+01 -.301E+02 -.168E-01 -.193E-01 0.352E-02
-----------------------------------------------------------------------------------------------
0.713E+01 0.782E+01 0.252E+02 -.284E-13 0.142E-13 0.171E-12 -.713E+01 -.776E+01 -.252E+02 -.852E-02 -.661E-01 -.471E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23961 10.42076 10.27504 -0.004526 -0.027246 0.007670
6.44633 11.39657 8.70475 0.005548 0.065837 0.024385
6.95315 12.63974 8.67898 -0.023382 -0.043401 -0.014530
5.16945 7.93550 10.62572 0.002934 -0.040043 0.009295
8.87612 9.78620 10.53408 0.019082 -0.022096 -0.011203
3.95649 11.56392 11.16555 -0.001880 0.036638 -0.005320
6.13491 10.94038 7.75842 -0.000687 0.002196 -0.023223
7.06476 13.20717 7.74930 0.001536 -0.006527 0.005718
7.27979 13.14946 9.59152 -0.002070 -0.004587 -0.008952
5.99158 7.21162 10.75911 -0.017047 0.030575 0.003508
4.86072 8.30386 11.61889 0.006391 -0.000622 -0.007818
4.31777 7.41581 10.16086 0.014308 0.007464 0.004925
8.99373 8.69886 10.68015 0.003824 0.021330 -0.022954
8.94651 10.01149 9.45462 -0.010021 -0.008125 0.043063
9.70001 10.30168 11.05023 0.012278 -0.017770 -0.003280
3.27203 10.70127 11.23177 -0.003473 -0.004128 -0.013879
3.67329 12.29635 11.93598 0.002404 -0.010202 -0.010134
3.83804 12.03496 10.17289 -0.001574 -0.011601 0.037697
5.57320 8.99705 9.76050 0.009605 0.039831 0.010834
7.64920 10.23253 11.10254 -0.024650 0.013443 0.006271
5.30512 11.17014 11.41008 0.011401 -0.020964 -0.032074
-----------------------------------------------------------------------------------
total drift: -0.008841 0.001628 0.002420
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5374437279 eV
energy without entropy= -116.5492402793 energy(sigma->0) = -116.54137591
d Force = 0.3344153E-03[ 0.279E-03, 0.390E-03] d Energy = 0.3430417E-03-0.863E-05
d Force =-0.1253516E-01[-0.993E-02,-0.151E-01] d Ewald =-0.1253510E-01-0.557E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000343 1 .order -0.000334 -0.000390 -0.000279
(g-gl).g = 0.204E-02 g.g = 0.203E-02 gl.gl = 0.218E-02
g(Force) = 0.203E-02 g(Stress)= 0.000E+00 ortho =-0.104E-03
gamma = 0.93591
trial = 0.20174
opt step = 0.70760 (harmonic = 0.70760) maximal distance =0.00894814
next E = -116.537785 (d E = -0.00068)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 221( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1510500E-03 (-0.4488772E-01)
number of electron 53.9999960 magnetization -0.0000000
augmentation part 2.4828050 magnetization -0.0000000
free energy = -0.116537295272E+03 energy without entropy= -0.116549102042E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 221( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5489146E-03 (-0.7717795E-03)
number of electron 53.9999960 magnetization -0.0000000
augmentation part 2.4828862 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2651
1.2651
free energy = -0.116537844186E+03 energy without entropy= -0.116549643280E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 221( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2073962E-04 (-0.2472572E-04)
number of electron 53.9999960 magnetization -0.0000000
augmentation part 2.4828778 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6610
0.9678 2.3542
free energy = -0.116537823447E+03 energy without entropy= -0.116549623916E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 221( 4) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3233870E-04 (-0.1400117E-04)
number of electron 53.9999960 magnetization -0.0000000
augmentation part 2.4827910 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4097
2.3982 0.9154 0.9154
free energy = -0.116537855786E+03 energy without entropy= -0.116549658380E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 221( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1882976E-05 (-0.2110338E-05)
number of electron 53.9999960 magnetization -0.0000000
augmentation part 2.4827910 magnetization -0.0000000
free energy = -0.116537853903E+03 energy without entropy= -0.116549654393E+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 -93.7760 2 -58.4224 3 -58.8466 4 -59.5689 5 -59.5302
6 -59.5371 7 -41.9002 8 -42.0491 9 -42.0049 10 -41.8418
11 -41.8860 12 -41.8647 13 -41.7703 14 -41.8179 15 -41.7669
16 -41.7868 17 -41.7974 18 -41.8045 19 -80.3231 20 -80.2443
21 -80.2498
E-fermi : -6.0435 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 -25.4524 1.00000
2 -24.7995 1.00000
3 -24.7640 1.00000
4 -18.7752 1.00000
5 -17.1292 1.00000
6 -16.7128 1.00000
7 -16.4156 1.00000
8 -14.1613 1.00000
9 -12.9113 1.00000
10 -11.8455 1.00000
11 -11.5700 1.00000
12 -11.3815 1.00000
13 -10.8736 1.00000
14 -10.8134 1.00000
15 -10.6694 1.00000
16 -10.4985 1.00000
17 -10.4299 1.00000
18 -10.2249 1.00000
19 -9.6561 1.00000
20 -8.2848 1.00000
21 -7.7399 1.00000
22 -7.5193 1.00000
23 -6.9100 1.00000
24 -6.8089 1.00000
25 -6.7103 1.00001
26 -6.6121 1.00022
27 -6.2116 0.99977
28 -1.6288 -0.00000
29 -0.5442 0.00000
30 -0.1867 0.00000
31 -0.1549 0.00000
32 0.0454 0.00000
33 0.1021 0.00000
34 0.1029 0.00000
35 0.2394 0.00000
36 0.2929 0.00000
37 0.2954 0.00000
38 0.3598 0.00000
39 0.4575 0.00000
40 0.4620 0.00000
41 0.4653 0.00000
42 0.4735 0.00000
43 0.5009 0.00000
44 0.5156 0.00000
45 0.5524 0.00000
46 0.5914 0.00000
47 0.6415 0.00000
48 0.6668 0.00000
49 0.6956 0.00000
50 0.7152 0.00000
51 0.7418 0.00000
52 0.7926 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4524 1.00000
2 -24.7995 1.00000
3 -24.7640 1.00000
4 -18.7752 1.00000
5 -17.1292 1.00000
6 -16.7128 1.00000
7 -16.4156 1.00000
8 -14.1613 1.00000
9 -12.9113 1.00000
10 -11.8455 1.00000
11 -11.5700 1.00000
12 -11.3815 1.00000
13 -10.8736 1.00000
14 -10.8134 1.00000
15 -10.6694 1.00000
16 -10.4985 1.00000
17 -10.4299 1.00000
18 -10.2249 1.00000
19 -9.6561 1.00000
20 -8.2848 1.00000
21 -7.7399 1.00000
22 -7.5193 1.00000
23 -6.9100 1.00000
24 -6.8089 1.00000
25 -6.7103 1.00001
26 -6.6121 1.00022
27 -6.2116 0.99977
28 -1.6288 -0.00000
29 -0.5442 0.00000
30 -0.1867 0.00000
31 -0.1549 0.00000
32 0.0454 0.00000
33 0.1021 0.00000
34 0.1029 0.00000
35 0.2394 0.00000
36 0.2929 0.00000
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40 0.4620 0.00000
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45 0.5524 0.00000
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47 0.6415 0.00000
48 0.6668 0.00000
49 0.6956 0.00000
50 0.7152 0.00000
51 0.7418 0.00000
52 0.7926 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.001 -0.008 0.015 -0.001
27.406 38.251 -0.006 0.011 -0.001 -0.011 0.021 -0.002
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0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.001 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.002 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.001 -0.008 0.015 -0.001
27.406 38.251 -0.006 0.011 -0.001 -0.011 0.021 -0.002
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.001 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
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total augmentation occupancy for first ion, spin component: 1
11.574 -5.967 -0.672 1.201 -0.107 0.288 -0.507 0.048
-5.967 3.265 0.495 -0.886 0.079 -0.196 0.343 -0.033
-0.672 0.495 5.203 0.612 0.027 -1.629 -0.310 -0.010
1.201 -0.886 0.612 5.392 0.252 -0.310 -1.687 -0.124
-0.107 0.079 0.027 0.252 5.569 -0.010 -0.124 -1.795
0.288 -0.196 -1.629 -0.310 -0.010 0.534 0.135 0.003
-0.507 0.343 -0.310 -1.687 -0.124 0.135 0.549 0.053
0.048 -0.033 -0.010 -0.124 -1.795 0.003 0.053 0.605
total augmentation occupancy for first ion, spin component: 2
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0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
------------------------ 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 1165.96870 2155.38836 1301.90507 -12.94941 -207.50694 -229.33678
Hartree 1735.76876 2751.12687 2054.21617 -28.22977 -182.68708 -191.78314
E(xc) -215.72745 -215.44907 -215.60214 0.23804 -0.02118 0.00980
Local -3459.93822 -5475.02382 -3929.85730 41.25433 392.35888 419.51837
n-local -88.05189 -93.75906 -95.51180 -2.04433 -1.56847 -1.85019
augment 13.61834 15.34696 15.68638 0.50235 0.22118 0.43143
Kinetic 844.43222 858.16265 865.01443 1.06180 -0.86264 3.01571
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9853967 -3.2629725 -3.2050429 -0.1669940 -0.0662507 0.0052002
in kB -0.3985946 -0.4356550 -0.4279206 -0.0222962 -0.0088455 0.0006943
external PRESSURE = -0.4207234 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
-----------------------------------------------------------------------------------------------
-.964E+01 -.304E+02 0.497E+02 0.975E+01 0.314E+02 -.518E+02 -.693E-01 -.106E+01 0.214E+01 -.299E-02 -.356E-02 0.400E-02
0.162E+02 -.505E+01 0.144E+03 -.169E+02 0.269E+01 -.142E+03 0.691E+00 0.244E+01 -.213E+01 -.501E-02 -.186E-02 -.272E-02
-.654E+02 -.186E+03 0.867E+02 0.655E+02 0.186E+03 -.868E+02 -.158E+00 -.419E+00 0.162E+00 -.435E-02 0.121E-02 -.666E-02
0.854E+02 0.213E+03 -.721E+02 -.873E+02 -.218E+03 0.758E+02 0.189E+01 0.507E+01 -.375E+01 0.263E-02 -.529E-02 0.258E-02
-.233E+03 0.650E+02 0.243E+02 0.239E+03 -.671E+02 -.267E+02 -.589E+01 0.207E+01 0.239E+01 -.151E-03 -.797E-02 0.894E-03
0.221E+03 -.971E+02 -.325E+02 -.227E+03 0.991E+02 0.317E+02 0.622E+01 -.198E+01 0.830E+00 0.307E-02 0.472E-04 0.451E-02
0.177E+02 0.177E+02 0.814E+02 -.193E+02 -.201E+02 -.863E+02 0.160E+01 0.236E+01 0.482E+01 -.581E-03 -.264E-03 -.299E-03
-.130E+02 -.507E+02 0.616E+02 0.136E+02 0.536E+02 -.665E+02 -.561E+00 -.292E+01 0.482E+01 -.526E-03 0.271E-03 -.728E-03
-.296E+02 -.616E+02 -.321E+02 0.313E+02 0.642E+02 0.368E+02 -.170E+01 -.264E+01 -.473E+01 -.242E-03 0.740E-03 0.226E-03
-.356E+02 0.755E+02 -.155E+02 0.398E+02 -.792E+02 0.162E+02 -.417E+01 0.367E+01 -.686E+00 -.160E-02 0.894E-03 -.128E-03
0.347E+02 0.193E+02 -.710E+02 -.363E+02 -.175E+02 0.761E+02 0.159E+01 -.182E+01 -.506E+01 0.104E-02 -.113E-02 -.134E-02
0.623E+02 0.587E+02 0.214E+02 -.667E+02 -.614E+02 -.238E+02 0.436E+01 0.269E+01 0.240E+01 0.171E-02 0.196E-03 0.932E-03
-.425E+02 0.734E+02 -.801E+01 0.431E+02 -.788E+02 0.872E+01 -.587E+00 0.549E+01 -.729E+00 -.144E-03 -.958E-03 0.245E-03
-.474E+02 -.151E+01 0.658E+02 0.478E+02 0.267E+01 -.712E+02 -.448E+00 -.116E+01 0.542E+01 -.411E-04 -.135E-02 -.432E-03
-.799E+02 -.225E+02 -.307E+02 0.841E+02 0.251E+02 0.334E+02 -.422E+01 -.260E+01 -.267E+01 0.562E-03 -.726E-03 0.496E-03
0.764E+02 0.337E+02 -.126E+02 -.798E+02 -.380E+02 0.129E+02 0.346E+01 0.432E+01 -.316E+00 -.677E-03 -.111E-02 0.818E-03
0.442E+02 -.558E+02 -.525E+02 -.457E+02 0.595E+02 0.565E+02 0.147E+01 -.374E+01 -.398E+01 -.159E-03 0.395E-03 0.967E-03
0.456E+02 -.460E+02 0.506E+02 -.462E+02 0.484E+02 -.555E+02 0.641E+00 -.242E+01 0.496E+01 -.229E-03 0.330E-03 -.577E-03
0.749E+02 0.145E+03 0.208E+03 -.772E+02 -.144E+03 -.242E+03 0.236E+01 -.985E+00 0.341E+02 -.459E-02 -.442E-02 0.120E-01
-.142E+03 -.222E+02 -.209E+03 0.137E+03 0.314E+02 0.242E+03 0.492E+01 -.923E+01 -.331E+02 -.842E-02 -.306E-04 0.100E-02
0.263E+02 -.115E+03 -.232E+03 -.787E+01 0.120E+03 0.262E+03 -.185E+02 -.503E+01 -.301E+02 0.101E-01 0.175E-02 0.236E-02
-----------------------------------------------------------------------------------------------
0.712E+01 0.793E+01 0.252E+02 0.000E+00 -.284E-13 0.568E-13 -.711E+01 -.791E+01 -.252E+02 -.106E-01 -.228E-01 0.181E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23845 10.42230 10.27528 0.033733 -0.022513 -0.006615
6.44482 11.39682 8.70434 0.006171 0.072272 0.007069
6.95153 12.64005 8.67470 -0.007839 -0.027655 0.033122
5.17138 7.93444 10.62594 0.005520 0.036036 -0.009045
8.87523 9.78362 10.53467 0.014822 0.004009 0.019810
3.95731 11.56576 11.16752 -0.026070 -0.002927 -0.000765
6.13316 10.93913 7.75878 -0.006037 0.001000 -0.023345
7.06147 13.20691 7.74444 0.001559 -0.013018 0.003314
7.28084 13.15128 9.58688 -0.017352 -0.020194 -0.041492
5.99519 7.21605 10.75975 0.034532 -0.017963 0.012495
4.86034 8.30223 11.61727 -0.007663 0.003019 0.029333
4.32369 7.41315 10.15969 -0.027803 -0.019895 -0.016824
8.98679 8.69552 10.67709 0.001640 0.010516 -0.023535
8.95045 10.01326 9.45696 -0.014755 -0.006341 0.028887
9.70102 10.29259 11.05549 -0.006005 -0.024242 -0.010078
3.27358 10.70051 11.22872 0.022561 0.025276 -0.016003
3.67122 12.29295 11.94178 0.009584 -0.009737 -0.010245
3.83772 12.04136 10.17737 0.001598 -0.009111 0.035040
5.57199 8.99913 9.76236 0.002255 0.017586 -0.000880
7.64868 10.23514 11.10182 0.007560 -0.000010 -0.001543
5.30697 11.17315 11.41014 -0.028012 0.003894 -0.008699
-----------------------------------------------------------------------------------
total drift: -0.000805 0.001479 0.004513
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5378539026 eV
energy without entropy= -116.5496543930 energy(sigma->0) = -116.54178740
d Force = 0.3722947E-03[ 0.455E-04, 0.699E-03] d Energy = 0.4101747E-03-0.379E-04
d Force =-0.8518312E-02[ 0.786E-02,-0.249E-01] d Ewald =-0.8517057E-02-0.126E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 222( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2233713E-03 (-0.5377406E-02)
number of electron 53.9999958 magnetization -0.0000000
augmentation part 2.4832079 magnetization 0.0000000
free energy = -0.116538079157E+03 energy without entropy= -0.116549894953E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 222( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6256850E-04 (-0.9603514E-04)
number of electron 53.9999958 magnetization -0.0000000
augmentation part 2.4832493 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2653
1.2653
free energy = -0.116538141725E+03 energy without entropy= -0.116549958432E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 222( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.3445270E-05 (-0.3746788E-05)
number of electron 53.9999958 magnetization -0.0000000
augmentation part 2.4832493 magnetization -0.0000000
free energy = -0.116538138280E+03 energy without entropy= -0.116549956842E+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 -93.7756 2 -58.4203 3 -58.8411 4 -59.5732 5 -59.5294
6 -59.5333 7 -41.8911 8 -42.0437 9 -42.0034 10 -41.8438
11 -41.8865 12 -41.8631 13 -41.7757 14 -41.8195 15 -41.7704
16 -41.7880 17 -41.8012 18 -41.8076 19 -80.3267 20 -80.2458
21 -80.2466
E-fermi : -6.0452 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 -25.4534 1.00000
2 -24.8025 1.00000
3 -24.7618 1.00000
4 -18.7796 1.00000
5 -17.1316 1.00000
6 -16.7154 1.00000
7 -16.4180 1.00000
8 -14.1562 1.00000
9 -12.9112 1.00000
10 -11.8485 1.00000
11 -11.5699 1.00000
12 -11.3800 1.00000
13 -10.8746 1.00000
14 -10.8149 1.00000
15 -10.6706 1.00000
16 -10.4998 1.00000
17 -10.4309 1.00000
18 -10.2254 1.00000
19 -9.6588 1.00000
20 -8.2806 1.00000
21 -7.7405 1.00000
22 -7.5213 1.00000
23 -6.9127 1.00000
24 -6.8073 1.00000
25 -6.7108 1.00001
26 -6.6101 1.00024
27 -6.2133 0.99975
28 -1.6202 -0.00000
29 -0.5448 0.00000
30 -0.1878 0.00000
31 -0.1553 0.00000
32 0.0441 0.00000
33 0.1015 0.00000
34 0.1021 0.00000
35 0.2376 0.00000
36 0.2934 0.00000
37 0.2948 0.00000
38 0.3582 0.00000
39 0.4559 0.00000
40 0.4613 0.00000
41 0.4649 0.00000
42 0.4732 0.00000
43 0.4998 0.00000
44 0.5150 0.00000
45 0.5512 0.00000
46 0.5904 0.00000
47 0.6402 0.00000
48 0.6649 0.00000
49 0.6961 0.00000
50 0.7149 0.00000
51 0.7409 0.00000
52 0.7926 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4534 1.00000
2 -24.8025 1.00000
3 -24.7618 1.00000
4 -18.7796 1.00000
5 -17.1316 1.00000
6 -16.7154 1.00000
7 -16.4180 1.00000
8 -14.1562 1.00000
9 -12.9112 1.00000
10 -11.8485 1.00000
11 -11.5699 1.00000
12 -11.3800 1.00000
13 -10.8746 1.00000
14 -10.8149 1.00000
15 -10.6706 1.00000
16 -10.4998 1.00000
17 -10.4309 1.00000
18 -10.2254 1.00000
19 -9.6588 1.00000
20 -8.2806 1.00000
21 -7.7405 1.00000
22 -7.5213 1.00000
23 -6.9127 1.00000
24 -6.8073 1.00000
25 -6.7108 1.00001
26 -6.6101 1.00024
27 -6.2133 0.99975
28 -1.6202 -0.00000
29 -0.5448 0.00000
30 -0.1878 0.00000
31 -0.1553 0.00000
32 0.0441 0.00000
33 0.1015 0.00000
34 0.1021 0.00000
35 0.2376 0.00000
36 0.2934 0.00000
37 0.2948 0.00000
38 0.3582 0.00000
39 0.4559 0.00000
40 0.4613 0.00000
41 0.4649 0.00000
42 0.4732 0.00000
43 0.4998 0.00000
44 0.5150 0.00000
45 0.5512 0.00000
46 0.5904 0.00000
47 0.6402 0.00000
48 0.6649 0.00000
49 0.6961 0.00000
50 0.7148 0.00000
51 0.7409 0.00000
52 0.7926 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.001 -0.008 0.015 -0.001
27.406 38.251 -0.006 0.011 -0.001 -0.011 0.021 -0.002
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.001 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.002 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.001 -0.008 0.015 -0.001
27.406 38.251 -0.006 0.011 -0.001 -0.011 0.021 -0.002
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.001 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.002 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.583 -5.973 -0.678 1.201 -0.106 0.290 -0.507 0.048
-5.973 3.268 0.499 -0.886 0.079 -0.197 0.343 -0.033
-0.678 0.499 5.209 0.613 0.031 -1.632 -0.311 -0.011
1.201 -0.886 0.613 5.391 0.257 -0.310 -1.686 -0.126
-0.106 0.079 0.031 0.257 5.575 -0.012 -0.126 -1.797
0.290 -0.197 -1.632 -0.310 -0.012 0.535 0.135 0.003
-0.507 0.343 -0.311 -1.686 -0.126 0.135 0.549 0.053
0.048 -0.033 -0.011 -0.126 -1.797 0.003 0.053 0.605
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000
------------------------ 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 1165.78578 2156.09880 1301.65110 -13.27007 -207.52765 -229.05697
Hartree 1735.62043 2751.41774 2054.34416 -28.67419 -182.74627 -191.71066
E(xc) -215.73834 -215.45895 -215.61326 0.23788 -0.02105 0.01002
Local -3459.61844 -5475.90988 -3929.79434 42.06809 392.45399 419.20021
n-local -88.06563 -93.76256 -95.54534 -2.04286 -1.56435 -1.83873
augment 13.61850 15.34382 15.69014 0.50255 0.22018 0.42939
Kinetic 844.49350 858.18083 865.14481 1.06517 -0.87933 2.98685
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9600501 -3.1460633 -3.1786034 -0.1134329 -0.0644839 0.0201032
in kB -0.3952104 -0.4200459 -0.4243905 -0.0151450 -0.0086096 0.0026841
external PRESSURE = -0.4132156 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
-----------------------------------------------------------------------------------------------
-.966E+01 -.304E+02 0.497E+02 0.976E+01 0.314E+02 -.518E+02 -.771E-01 -.103E+01 0.214E+01 0.392E-03 -.663E-02 0.195E-05
0.164E+02 -.487E+01 0.144E+03 -.171E+02 0.246E+01 -.142E+03 0.682E+00 0.240E+01 -.215E+01 0.380E-02 -.631E-02 0.796E-03
-.655E+02 -.186E+03 0.868E+02 0.656E+02 0.186E+03 -.870E+02 -.151E+00 -.395E+00 0.146E+00 0.641E-02 0.413E-02 0.355E-02
0.854E+02 0.213E+03 -.720E+02 -.873E+02 -.218E+03 0.758E+02 0.189E+01 0.507E+01 -.375E+01 -.439E-02 -.325E-02 -.465E-03
-.233E+03 0.651E+02 0.242E+02 0.239E+03 -.672E+02 -.266E+02 -.590E+01 0.207E+01 0.239E+01 0.249E-02 0.192E-02 -.228E-02
0.221E+03 -.971E+02 -.326E+02 -.227E+03 0.990E+02 0.318E+02 0.622E+01 -.198E+01 0.831E+00 -.153E-02 -.435E-02 -.205E-02
0.177E+02 0.178E+02 0.814E+02 -.193E+02 -.201E+02 -.862E+02 0.160E+01 0.236E+01 0.480E+01 0.636E-03 -.125E-02 -.628E-04
-.130E+02 -.507E+02 0.616E+02 0.136E+02 0.536E+02 -.664E+02 -.558E+00 -.292E+01 0.481E+01 0.109E-02 0.177E-03 0.178E-02
-.297E+02 -.616E+02 -.321E+02 0.313E+02 0.642E+02 0.368E+02 -.171E+01 -.265E+01 -.473E+01 0.178E-03 -.600E-03 0.423E-03
-.356E+02 0.754E+02 -.155E+02 0.399E+02 -.791E+02 0.162E+02 -.418E+01 0.367E+01 -.688E+00 -.149E-02 -.924E-03 -.273E-03
0.348E+02 0.194E+02 -.710E+02 -.364E+02 -.175E+02 0.761E+02 0.160E+01 -.181E+01 -.506E+01 -.155E-03 -.763E-03 -.657E-03
0.622E+02 0.588E+02 0.215E+02 -.666E+02 -.615E+02 -.239E+02 0.435E+01 0.270E+01 0.240E+01 -.227E-03 0.687E-03 0.863E-03
-.424E+02 0.734E+02 -.792E+01 0.430E+02 -.789E+02 0.862E+01 -.577E+00 0.550E+01 -.720E+00 0.139E-02 -.122E-03 0.314E-03
-.474E+02 -.159E+01 0.657E+02 0.479E+02 0.275E+01 -.712E+02 -.454E+00 -.117E+01 0.542E+01 -.390E-04 -.512E-03 -.254E-03
-.799E+02 -.224E+02 -.308E+02 0.842E+02 0.250E+02 0.335E+02 -.423E+01 -.260E+01 -.268E+01 0.532E-04 0.147E-02 -.144E-02
0.764E+02 0.338E+02 -.125E+02 -.798E+02 -.381E+02 0.128E+02 0.346E+01 0.433E+01 -.306E+00 -.820E-03 -.120E-02 0.270E-03
0.443E+02 -.557E+02 -.526E+02 -.457E+02 0.594E+02 0.566E+02 0.148E+01 -.373E+01 -.399E+01 -.390E-03 0.640E-03 -.456E-03
0.456E+02 -.461E+02 0.505E+02 -.462E+02 0.486E+02 -.555E+02 0.642E+00 -.243E+01 0.496E+01 -.505E-03 -.153E-02 -.146E-02
0.751E+02 0.145E+03 0.208E+03 -.775E+02 -.144E+03 -.242E+03 0.241E+01 -.100E+01 0.341E+02 0.526E-02 -.267E-01 -.940E-02
-.142E+03 -.224E+02 -.209E+03 0.137E+03 0.317E+02 0.242E+03 0.490E+01 -.929E+01 -.331E+02 0.731E-02 -.221E-01 0.442E-02
0.262E+02 -.115E+03 -.232E+03 -.775E+01 0.120E+03 0.262E+03 -.185E+02 -.505E+01 -.300E+02 -.539E-02 -.207E-01 0.286E-02
-----------------------------------------------------------------------------------------------
0.711E+01 0.806E+01 0.252E+02 0.568E-13 0.426E-13 0.171E-12 -.713E+01 -.797E+01 -.252E+02 0.141E-01 -.878E-01 -.352E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23856 10.42248 10.27527 0.026451 0.006219 -0.003599
6.44441 11.39796 8.70430 -0.027844 -0.018174 -0.011887
6.95087 12.63975 8.67376 0.016482 0.042612 0.003194
5.17210 7.93461 10.62588 0.003522 0.028861 -0.008192
8.87515 9.78282 10.53515 -0.000452 0.004793 0.019543
3.95720 11.56633 11.16816 -0.012427 -0.009887 0.006291
6.13249 10.93873 7.75855 -0.000316 0.014517 -0.000860
7.06040 13.20663 7.74287 0.000298 -0.020972 0.014831
7.28094 13.15159 9.58473 -0.013063 -0.011958 -0.025161
5.99690 7.21727 10.76014 0.031007 -0.014448 0.011105
4.86010 8.30173 11.61715 -0.007890 0.002814 0.028468
4.32525 7.41197 10.15905 -0.021212 -0.015081 -0.013754
8.98451 8.69456 10.67573 0.001724 0.002272 -0.020175
8.95154 10.01375 9.45817 -0.013459 -0.003303 0.018088
9.70126 10.28922 11.05710 0.001221 -0.017029 -0.001978
3.27443 10.70062 11.22747 0.014542 0.017601 -0.013790
3.67067 12.29168 11.94356 0.007381 -0.003691 -0.002945
3.83763 12.04335 10.17937 -0.001015 -0.000068 0.018449
5.57162 9.00008 9.76297 -0.001952 0.003295 -0.010870
7.64861 10.23601 11.10156 0.020657 -0.005517 0.004708
5.30718 11.17421 11.41003 -0.023654 -0.002855 -0.011465
-----------------------------------------------------------------------------------
total drift: -0.001508 -0.003127 0.002014
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5381382801 eV
energy without entropy= -116.5499568424 energy(sigma->0) = -116.54207780
d Force = 0.2783363E-03[ 0.167E-03, 0.390E-03] d Energy = 0.2843775E-03-0.604E-05
d Force =-0.2735535E+00[-0.272E+00,-0.275E+00] d Ewald =-0.2735538E+00 0.303E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000284 1 .order -0.000278 -0.000390 -0.000167
(g-gl).g = 0.113E-02 g.g = 0.124E-02 gl.gl = 0.203E-02
g(Force) = 0.124E-02 g(Stress)= 0.000E+00 ortho = 0.899E-04
gamma = 0.55522
trial = 0.30292
opt step = 0.52953 (harmonic = 0.52953) maximal distance =0.00349614
next E = -116.538195 (d E = -0.00034)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 223( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4054165E-04 (-0.2958902E-02)
number of electron 53.9999957 magnetization -0.0000000
augmentation part 2.4835077 magnetization 0.0000000
free energy = -0.116538182267E+03 energy without entropy= -0.116550015075E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 223( 2) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.3029665E-04 (-0.4977402E-04)
number of electron 53.9999957 magnetization -0.0000000
augmentation part 2.4835215 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3554
1.3554
free energy = -0.116538212564E+03 energy without entropy= -0.116550045127E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 223( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.1229784E-05 (-0.1829061E-05)
number of electron 53.9999957 magnetization -0.0000000
augmentation part 2.4835215 magnetization 0.0000000
free energy = -0.116538211334E+03 energy without entropy= -0.116550044669E+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 -93.7744 2 -58.4176 3 -58.8373 4 -59.5754 5 -59.5296
6 -59.5304 7 -41.8835 8 -42.0371 9 -42.0040 10 -41.8446
11 -41.8880 12 -41.8638 13 -41.7782 14 -41.8224 15 -41.7744
16 -41.7889 17 -41.8013 18 -41.8094 19 -80.3292 20 -80.2460
21 -80.2438
E-fermi : -6.0461 XC(G=0): -0.2603 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4538 1.00000
2 -24.8045 1.00000
3 -24.7598 1.00000
4 -18.7821 1.00000
5 -17.1331 1.00000
6 -16.7173 1.00000
7 -16.4195 1.00000
8 -14.1523 1.00000
9 -12.9110 1.00000
10 -11.8505 1.00000
11 -11.5697 1.00000
12 -11.3786 1.00000
13 -10.8751 1.00000
14 -10.8162 1.00000
15 -10.6713 1.00000
16 -10.5009 1.00000
17 -10.4314 1.00000
18 -10.2254 1.00000
19 -9.6605 1.00000
20 -8.2771 1.00000
21 -7.7409 1.00000
22 -7.5226 1.00000
23 -6.9143 1.00000
24 -6.8059 1.00000
25 -6.7110 1.00001
26 -6.6082 1.00026
27 -6.2142 0.99973
28 -1.6136 -0.00000
29 -0.5450 0.00000
30 -0.1885 0.00000
31 -0.1540 0.00000
32 0.0440 0.00000
33 0.1010 0.00000
34 0.1023 0.00000
35 0.2366 0.00000
36 0.2931 0.00000
37 0.2948 0.00000
38 0.3574 0.00000
39 0.4544 0.00000
40 0.4621 0.00000
41 0.4646 0.00000
42 0.4733 0.00000
43 0.4991 0.00000
44 0.5146 0.00000
45 0.5507 0.00000
46 0.5900 0.00000
47 0.6397 0.00000
48 0.6637 0.00000
49 0.6963 0.00000
50 0.7139 0.00000
51 0.7407 0.00000
52 0.7923 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 -24.8045 1.00000
3 -24.7598 1.00000
4 -18.7821 1.00000
5 -17.1331 1.00000
6 -16.7173 1.00000
7 -16.4195 1.00000
8 -14.1523 1.00000
9 -12.9110 1.00000
10 -11.8505 1.00000
11 -11.5697 1.00000
12 -11.3786 1.00000
13 -10.8751 1.00000
14 -10.8162 1.00000
15 -10.6713 1.00000
16 -10.5009 1.00000
17 -10.4314 1.00000
18 -10.2254 1.00000
19 -9.6605 1.00000
20 -8.2771 1.00000
21 -7.7409 1.00000
22 -7.5226 1.00000
23 -6.9143 1.00000
24 -6.8059 1.00000
25 -6.7110 1.00001
26 -6.6082 1.00026
27 -6.2142 0.99973
28 -1.6136 -0.00000
29 -0.5450 0.00000
30 -0.1885 0.00000
31 -0.1540 0.00000
32 0.0440 0.00000
33 0.1010 0.00000
34 0.1023 0.00000
35 0.2366 0.00000
36 0.2931 0.00000
37 0.2948 0.00000
38 0.3574 0.00000
39 0.4544 0.00000
40 0.4621 0.00000
41 0.4646 0.00000
42 0.4732 0.00000
43 0.4991 0.00000
44 0.5146 0.00000
45 0.5507 0.00000
46 0.5899 0.00000
47 0.6397 0.00000
48 0.6637 0.00000
49 0.6963 0.00000
50 0.7138 0.00000
51 0.7407 0.00000
52 0.7923 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.001 -0.008 0.015 -0.001
27.406 38.251 -0.006 0.011 -0.001 -0.011 0.021 -0.002
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.001 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.002 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.001 -0.008 0.015 -0.001
27.406 38.251 -0.006 0.011 -0.001 -0.011 0.021 -0.002
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.001 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.002 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.587 -5.976 -0.683 1.202 -0.106 0.292 -0.507 0.047
-5.976 3.270 0.502 -0.886 0.078 -0.198 0.343 -0.033
-0.683 0.502 5.214 0.615 0.034 -1.633 -0.312 -0.013
1.202 -0.886 0.615 5.388 0.260 -0.311 -1.685 -0.127
-0.106 0.078 0.034 0.260 5.578 -0.013 -0.128 -1.798
0.292 -0.198 -1.633 -0.311 -0.013 0.535 0.136 0.004
-0.507 0.343 -0.312 -1.685 -0.128 0.136 0.549 0.054
0.047 -0.033 -0.013 -0.127 -1.798 0.004 0.054 0.606
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1165.64771 2156.62983 1301.46056 -13.50952 -207.54392 -228.84773
Hartree 1735.51260 2751.62619 2054.42441 -28.99415 -182.79078 -191.65749
E(xc) -215.74705 -215.46678 -215.62203 0.23785 -0.02100 0.01016
Local -3459.38257 -5476.56344 -3929.73403 42.66328 392.52634 418.96464
n-local -88.07478 -93.76623 -95.56838 -2.04088 -1.56166 -1.83008
augment 13.61835 15.34149 15.69266 0.50274 0.21941 0.42793
Kinetic 844.53374 858.19378 865.23565 1.06547 -0.89249 2.96496
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9478705 -3.0610167 -3.1670104 -0.0752135 -0.0640977 0.0323913
in kB -0.3935843 -0.4086910 -0.4228427 -0.0100421 -0.0085580 0.0043247
external PRESSURE = -0.4083726 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
-----------------------------------------------------------------------------------------------
-.967E+01 -.304E+02 0.497E+02 0.978E+01 0.315E+02 -.518E+02 -.826E-01 -.101E+01 0.214E+01 0.949E-03 -.608E-02 -.192E-03
0.165E+02 -.473E+01 0.144E+03 -.172E+02 0.229E+01 -.142E+03 0.675E+00 0.237E+01 -.216E+01 0.303E-02 -.383E-02 0.627E-03
-.655E+02 -.186E+03 0.869E+02 0.657E+02 0.186E+03 -.871E+02 -.148E+00 -.377E+00 0.137E+00 0.430E-02 0.229E-02 0.249E-02
0.853E+02 0.213E+03 -.720E+02 -.872E+02 -.218E+03 0.757E+02 0.189E+01 0.508E+01 -.375E+01 -.229E-02 -.230E-02 -.787E-03
-.233E+03 0.652E+02 0.241E+02 0.239E+03 -.673E+02 -.265E+02 -.590E+01 0.207E+01 0.238E+01 0.211E-02 0.423E-03 -.150E-02
0.221E+03 -.970E+02 -.327E+02 -.227E+03 0.990E+02 0.319E+02 0.622E+01 -.198E+01 0.829E+00 -.175E-02 -.330E-02 -.173E-02
0.177E+02 0.178E+02 0.813E+02 -.193E+02 -.201E+02 -.861E+02 0.159E+01 0.236E+01 0.479E+01 0.466E-03 -.987E-03 -.868E-04
-.130E+02 -.507E+02 0.617E+02 0.135E+02 0.536E+02 -.664E+02 -.556E+00 -.291E+01 0.481E+01 0.768E-03 -.607E-05 0.139E-02
-.297E+02 -.616E+02 -.320E+02 0.314E+02 0.643E+02 0.367E+02 -.171E+01 -.266E+01 -.473E+01 0.136E-03 -.583E-03 0.190E-03
-.357E+02 0.754E+02 -.155E+02 0.399E+02 -.791E+02 0.162E+02 -.418E+01 0.366E+01 -.690E+00 -.956E-03 -.641E-03 -.267E-03
0.348E+02 0.194E+02 -.710E+02 -.364E+02 -.176E+02 0.761E+02 0.160E+01 -.181E+01 -.506E+01 0.636E-04 -.650E-03 -.562E-03
0.622E+02 0.588E+02 0.215E+02 -.665E+02 -.616E+02 -.239E+02 0.435E+01 0.270E+01 0.240E+01 -.440E-04 0.465E-03 0.545E-03
-.423E+02 0.735E+02 -.785E+01 0.429E+02 -.790E+02 0.854E+01 -.570E+00 0.550E+01 -.714E+00 0.104E-02 -.986E-04 0.212E-03
-.475E+02 -.165E+01 0.657E+02 0.479E+02 0.282E+01 -.712E+02 -.458E+00 -.117E+01 0.543E+01 0.362E-04 -.602E-03 -.703E-04
-.799E+02 -.223E+02 -.309E+02 0.842E+02 0.248E+02 0.336E+02 -.424E+01 -.259E+01 -.268E+01 0.389E-04 0.870E-03 -.105E-02
0.764E+02 0.338E+02 -.124E+02 -.798E+02 -.382E+02 0.127E+02 0.346E+01 0.433E+01 -.299E+00 -.629E-03 -.945E-03 0.161E-03
0.443E+02 -.556E+02 -.527E+02 -.458E+02 0.593E+02 0.567E+02 0.148E+01 -.373E+01 -.400E+01 -.368E-03 0.435E-03 -.360E-03
0.456E+02 -.462E+02 0.505E+02 -.462E+02 0.487E+02 -.555E+02 0.642E+00 -.244E+01 0.496E+01 -.414E-03 -.119E-02 -.107E-02
0.753E+02 0.145E+03 0.207E+03 -.777E+02 -.144E+03 -.242E+03 0.245E+01 -.102E+01 0.340E+02 0.386E-02 -.194E-01 -.599E-02
-.142E+03 -.226E+02 -.209E+03 0.137E+03 0.319E+02 0.242E+03 0.488E+01 -.934E+01 -.331E+02 0.589E-02 -.161E-01 0.278E-02
0.262E+02 -.115E+03 -.231E+03 -.767E+01 0.120E+03 0.261E+03 -.185E+02 -.507E+01 -.300E+02 -.332E-02 -.155E-01 0.145E-02
-----------------------------------------------------------------------------------------------
0.713E+01 0.810E+01 0.253E+02 -.142E-13 0.426E-13 0.568E-13 -.714E+01 -.804E+01 -.252E+02 0.129E-01 -.677E-01 -.381E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23864 10.42261 10.27526 0.020617 0.028972 -0.002064
6.44410 11.39881 8.70428 -0.053258 -0.085706 -0.025226
6.95038 12.63952 8.67306 0.034633 0.095521 -0.018220
5.17264 7.93474 10.62584 0.000842 0.023185 -0.007426
8.87509 9.78222 10.53551 -0.011842 0.006358 0.018838
3.95712 11.56675 11.16864 -0.002732 -0.015629 0.010691
6.13198 10.93842 7.75839 0.004144 0.024529 0.015614
7.05959 13.20642 7.74170 -0.000616 -0.027503 0.023730
7.28101 13.15183 9.58312 -0.010142 -0.006765 -0.013979
5.99817 7.21817 10.76044 0.029330 -0.012858 0.010130
4.85992 8.30136 11.61707 -0.008412 0.002460 0.028050
4.32642 7.41109 10.15857 -0.016514 -0.011804 -0.011749
8.98280 8.69385 10.67471 0.001759 -0.004657 -0.017914
8.95236 10.01412 9.45907 -0.012342 -0.001135 0.010217
9.70145 10.28669 11.05829 0.006321 -0.012239 0.003583
3.27507 10.70071 11.22654 0.008976 0.011831 -0.012679
3.67026 12.29073 11.94490 0.005580 0.000308 0.002120
3.83757 12.04484 10.18087 -0.003008 0.006391 0.006179
5.57134 9.00079 9.76342 -0.004684 -0.006802 -0.015995
7.64857 10.23666 11.10137 0.031358 -0.010471 0.007878
5.30733 11.17501 11.40995 -0.020008 -0.003988 -0.011778
-----------------------------------------------------------------------------------
total drift: -0.002269 -0.000251 0.003952
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5382113339 eV
energy without entropy= -116.5500446694 energy(sigma->0) = -116.54215578
d Force = 0.6532746E-04[ 0.585E-05, 0.125E-03] d Energy = 0.7305378E-04-0.773E-05
d Force =-0.2024301E+00[-0.201E+00,-0.203E+00] d Ewald =-0.2024303E+00 0.131E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 224( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2025747E-03 (-0.3361604E-02)
number of electron 53.9999955 magnetization -0.0000000
augmentation part 2.4837936 magnetization -0.0000000
free energy = -0.116538415138E+03 energy without entropy= -0.116550254972E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 224( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3553846E-04 (-0.5556682E-04)
number of electron 53.9999955 magnetization -0.0000000
augmentation part 2.4838073 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3590
1.3590
free energy = -0.116538450677E+03 energy without entropy= -0.116550291429E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 224( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.3796163E-06 (-0.2295242E-05)
number of electron 53.9999955 magnetization -0.0000000
augmentation part 2.4838073 magnetization -0.0000000
free energy = -0.116538450297E+03 energy without entropy= -0.116550291411E+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 -93.7745 2 -58.4180 3 -58.8363 4 -59.5777 5 -59.5294
6 -59.5271 7 -41.8842 8 -42.0407 9 -42.0109 10 -41.8411
11 -41.8864 12 -41.8604 13 -41.7804 14 -41.8239 15 -41.7782
16 -41.7919 17 -41.8017 18 -41.8098 19 -80.3308 20 -80.2481
21 -80.2409
E-fermi : -6.0464 XC(G=0): -0.2601 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4550 1.00000
2 -24.8076 1.00000
3 -24.7599 1.00000
4 -18.7793 1.00000
5 -17.1340 1.00000
6 -16.7165 1.00000
7 -16.4210 1.00000
8 -14.1552 1.00000
9 -12.9126 1.00000
10 -11.8523 1.00000
11 -11.5707 1.00000
12 -11.3794 1.00000
13 -10.8748 1.00000
14 -10.8164 1.00000
15 -10.6729 1.00000
16 -10.5016 1.00000
17 -10.4318 1.00000
18 -10.2267 1.00000
19 -9.6597 1.00000
20 -8.2785 1.00000
21 -7.7414 1.00000
22 -7.5224 1.00000
23 -6.9121 1.00000
24 -6.8055 1.00000
25 -6.7103 1.00001
26 -6.6072 1.00027
27 -6.2145 0.99972
28 -1.6159 -0.00000
29 -0.5444 0.00000
30 -0.1876 0.00000
31 -0.1521 0.00000
32 0.0442 0.00000
33 0.1020 0.00000
34 0.1032 0.00000
35 0.2366 0.00000
36 0.2923 0.00000
37 0.2960 0.00000
38 0.3581 0.00000
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42 0.4743 0.00000
43 0.4993 0.00000
44 0.5152 0.00000
45 0.5496 0.00000
46 0.5892 0.00000
47 0.6404 0.00000
48 0.6640 0.00000
49 0.6965 0.00000
50 0.7129 0.00000
51 0.7412 0.00000
52 0.7922 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4550 1.00000
2 -24.8076 1.00000
3 -24.7599 1.00000
4 -18.7793 1.00000
5 -17.1340 1.00000
6 -16.7165 1.00000
7 -16.4210 1.00000
8 -14.1552 1.00000
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11 -11.5707 1.00000
12 -11.3794 1.00000
13 -10.8748 1.00000
14 -10.8164 1.00000
15 -10.6729 1.00000
16 -10.5016 1.00000
17 -10.4318 1.00000
18 -10.2267 1.00000
19 -9.6597 1.00000
20 -8.2785 1.00000
21 -7.7414 1.00000
22 -7.5224 1.00000
23 -6.9121 1.00000
24 -6.8055 1.00000
25 -6.7103 1.00001
26 -6.6072 1.00027
27 -6.2145 0.99972
28 -1.6159 -0.00000
29 -0.5444 0.00000
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31 -0.1521 0.00000
32 0.0443 0.00000
33 0.1020 0.00000
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43 0.4993 0.00000
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45 0.5496 0.00000
46 0.5892 0.00000
47 0.6404 0.00000
48 0.6640 0.00000
49 0.6966 0.00000
50 0.7130 0.00000
51 0.7412 0.00000
52 0.7922 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.001 -0.008 0.015 -0.001
27.406 38.251 -0.006 0.011 -0.001 -0.012 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.001 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.012 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.001 -0.008 0.015 -0.001
27.406 38.251 -0.006 0.011 -0.001 -0.012 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.001 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.012 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.589 -5.976 -0.685 1.200 -0.105 0.293 -0.506 0.047
-5.976 3.270 0.503 -0.885 0.078 -0.199 0.343 -0.032
-0.685 0.503 5.214 0.614 0.035 -1.633 -0.311 -0.013
1.200 -0.885 0.614 5.387 0.263 -0.311 -1.685 -0.128
-0.105 0.078 0.035 0.263 5.579 -0.013 -0.129 -1.798
0.293 -0.199 -1.633 -0.311 -0.013 0.536 0.135 0.004
-0.506 0.343 -0.311 -1.685 -0.129 0.135 0.549 0.054
0.047 -0.032 -0.013 -0.128 -1.798 0.004 0.054 0.606
total augmentation occupancy for first ion, spin component: 2
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-0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000
-0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
------------------------ 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 1165.53813 2156.71852 1301.49373 -13.94034 -207.56520 -228.62384
Hartree 1735.35697 2751.70524 2054.47651 -29.35751 -182.80072 -191.55905
E(xc) -215.75234 -215.47224 -215.62810 0.23746 -0.02080 0.01023
Local -3459.11050 -5476.72967 -3929.81027 43.45519 392.56491 418.66321
n-local -88.08512 -93.77824 -95.59472 -2.04498 -1.56257 -1.82262
augment 13.61928 15.34213 15.69562 0.50361 0.21916 0.42673
Kinetic 844.54061 858.21239 865.30214 1.08167 -0.90210 2.94565
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9488208 -3.0577207 -3.1209567 -0.0649092 -0.0673359 0.0403135
in kB -0.3937111 -0.4082509 -0.4166938 -0.0086663 -0.0089903 0.0053824
external PRESSURE = -0.4062186 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
-----------------------------------------------------------------------------------------------
-.975E+01 -.304E+02 0.497E+02 0.984E+01 0.315E+02 -.518E+02 -.829E-01 -.100E+01 0.215E+01 0.194E-02 -.491E-02 0.144E-02
0.165E+02 -.483E+01 0.144E+03 -.173E+02 0.240E+01 -.142E+03 0.686E+00 0.237E+01 -.216E+01 0.634E-02 0.157E-02 0.210E-02
-.655E+02 -.186E+03 0.870E+02 0.656E+02 0.186E+03 -.872E+02 -.160E+00 -.399E+00 0.132E+00 0.384E-02 -.106E-02 0.434E-02
0.853E+02 0.213E+03 -.720E+02 -.872E+02 -.218E+03 0.758E+02 0.188E+01 0.507E+01 -.375E+01 -.222E-02 -.189E-02 -.566E-03
-.233E+03 0.653E+02 0.240E+02 0.239E+03 -.674E+02 -.264E+02 -.590E+01 0.208E+01 0.238E+01 0.150E-02 0.236E-02 -.110E-02
0.221E+03 -.970E+02 -.328E+02 -.227E+03 0.990E+02 0.320E+02 0.623E+01 -.198E+01 0.825E+00 0.487E-03 -.272E-02 -.145E-02
0.177E+02 0.178E+02 0.813E+02 -.193E+02 -.202E+02 -.861E+02 0.159E+01 0.237E+01 0.479E+01 0.473E-03 -.107E-02 -.910E-03
-.130E+02 -.507E+02 0.617E+02 0.135E+02 0.536E+02 -.665E+02 -.553E+00 -.291E+01 0.482E+01 0.994E-03 0.528E-03 0.821E-03
-.297E+02 -.616E+02 -.320E+02 0.314E+02 0.643E+02 0.368E+02 -.172E+01 -.266E+01 -.474E+01 0.420E-03 -.356E-03 0.914E-03
-.357E+02 0.753E+02 -.156E+02 0.399E+02 -.790E+02 0.163E+02 -.418E+01 0.365E+01 -.691E+00 -.114E-02 -.419E-03 -.307E-03
0.348E+02 0.194E+02 -.710E+02 -.364E+02 -.176E+02 0.761E+02 0.160E+01 -.181E+01 -.505E+01 0.195E-03 -.434E-03 -.655E-03
0.621E+02 0.589E+02 0.215E+02 -.664E+02 -.616E+02 -.239E+02 0.434E+01 0.270E+01 0.240E+01 0.430E-04 0.642E-03 0.613E-03
-.422E+02 0.735E+02 -.775E+01 0.428E+02 -.790E+02 0.844E+01 -.562E+00 0.551E+01 -.704E+00 0.101E-02 0.260E-03 0.367E-03
-.475E+02 -.171E+01 0.657E+02 0.480E+02 0.289E+01 -.711E+02 -.463E+00 -.118E+01 0.543E+01 -.166E-04 -.279E-03 0.194E-05
-.800E+02 -.221E+02 -.310E+02 0.842E+02 0.247E+02 0.337E+02 -.425E+01 -.258E+01 -.269E+01 -.213E-03 0.132E-02 -.107E-02
0.764E+02 0.339E+02 -.123E+02 -.798E+02 -.382E+02 0.126E+02 0.346E+01 0.434E+01 -.291E+00 -.520E-03 -.912E-03 0.281E-03
0.443E+02 -.555E+02 -.528E+02 -.458E+02 0.593E+02 0.568E+02 0.148E+01 -.372E+01 -.400E+01 -.330E-04 0.493E-03 -.409E-03
0.456E+02 -.463E+02 0.505E+02 -.462E+02 0.488E+02 -.555E+02 0.642E+00 -.245E+01 0.496E+01 -.892E-04 -.118E-02 -.100E-02
0.754E+02 0.145E+03 0.207E+03 -.779E+02 -.144E+03 -.241E+03 0.248E+01 -.105E+01 0.340E+02 0.673E-02 -.145E-01 -.434E-02
-.142E+03 -.228E+02 -.209E+03 0.137E+03 0.322E+02 0.242E+03 0.488E+01 -.938E+01 -.331E+02 0.997E-03 -.125E-01 0.285E-02
0.261E+02 -.115E+03 -.231E+03 -.752E+01 0.121E+03 0.261E+03 -.185E+02 -.509E+01 -.300E+02 0.153E-02 -.140E-01 0.270E-02
-----------------------------------------------------------------------------------------------
0.710E+01 0.817E+01 0.252E+02 -.142E-13 0.000E+00 0.000E+00 -.713E+01 -.812E+01 -.252E+02 0.223E-01 -.490E-01 0.460E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23891 10.42301 10.27522 0.009228 0.039267 0.002011
6.44331 11.39898 8.70403 -0.034933 -0.055691 -0.023533
6.95015 12.64011 8.67215 0.011061 0.043986 -0.028301
5.17323 7.93507 10.62573 -0.001864 0.003969 -0.001383
8.87492 9.78163 10.53606 -0.015579 0.001415 0.011767
3.95701 11.56707 11.16924 0.009166 -0.010810 0.009742
6.13148 10.93831 7.75834 0.001372 0.023906 0.012839
7.05873 13.20596 7.74064 0.001637 -0.019072 0.012573
7.28100 13.15202 9.58128 -0.002171 0.007132 0.008055
5.99979 7.21903 10.76084 0.018587 -0.003764 0.007622
4.85965 8.30098 11.61722 -0.007135 0.001427 0.021064
4.32753 7.41005 10.15796 -0.005714 -0.004302 -0.006035
8.98099 8.69304 10.67346 0.001568 -0.010175 -0.014818
8.95313 10.01451 9.46012 -0.010650 0.001688 0.003068
9.70170 10.28388 11.05961 0.012435 -0.006523 0.009916
3.27582 10.70090 11.22543 -0.001524 0.000064 -0.010392
3.66987 12.28972 11.94634 0.003253 0.003651 0.007594
3.83747 12.04650 10.18252 -0.005264 0.011850 -0.004316
5.57100 9.00149 9.76377 -0.003772 -0.009845 -0.019146
7.64879 10.23726 11.10123 0.028043 -0.009089 0.012599
5.30733 11.17582 11.40976 -0.007742 -0.009084 -0.010926
-----------------------------------------------------------------------------------
total drift: -0.003597 -0.000965 0.005942
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5384502972 eV
energy without entropy= -116.5502914113 energy(sigma->0) = -116.54239734
d Force = 0.2336720E-03[ 0.179E-03, 0.289E-03] d Energy = 0.2389634E-03-0.529E-05
d Force =-0.1227027E-01[-0.111E-01,-0.134E-01] d Ewald =-0.1227051E-01 0.239E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000239 1 .order -0.000234 -0.000289 -0.000179
(g-gl).g = 0.168E-02 g.g = 0.158E-02 gl.gl = 0.124E-02
g(Force) = 0.158E-02 g(Stress)= 0.000E+00 ortho = 0.258E-04
gamma = 1.35430
trial = 0.17923
opt step = 0.47099 (harmonic = 0.47099) maximal distance =0.00435178
next E = -116.538591 (d E = -0.00038)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 225( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5429323E-04 (-0.8923380E-02)
number of electron 53.9999952 magnetization -0.0000000
augmentation part 2.4842248 magnetization -0.0000000
free energy = -0.116538504970E+03 energy without entropy= -0.116550356430E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 225( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.9717991E-04 (-0.1476439E-03)
number of electron 53.9999952 magnetization -0.0000000
augmentation part 2.4842745 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3424
1.3424
free energy = -0.116538602150E+03 energy without entropy= -0.116550455309E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 225( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.3398984E-05 (-0.6072062E-05)
number of electron 53.9999952 magnetization -0.0000000
augmentation part 2.4842745 magnetization 0.0000000
free energy = -0.116538598751E+03 energy without entropy= -0.116550452523E+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 -93.7754 2 -58.4186 3 -58.8345 4 -59.5806 5 -59.5291
6 -59.5224 7 -41.8858 8 -42.0477 9 -42.0227 10 -41.8345
11 -41.8827 12 -41.8537 13 -41.7838 14 -41.8258 15 -41.7838
16 -41.7971 17 -41.8034 18 -41.8108 19 -80.3335 20 -80.2522
21 -80.2370
E-fermi : -6.0472 XC(G=0): -0.2601 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4575 1.00000
2 -24.8127 1.00000
3 -24.7606 1.00000
4 -18.7756 1.00000
5 -17.1358 1.00000
6 -16.7149 1.00000
7 -16.4237 1.00000
8 -14.1598 1.00000
9 -12.9154 1.00000
10 -11.8553 1.00000
11 -11.5728 1.00000
12 -11.3810 1.00000
13 -10.8742 1.00000
14 -10.8166 1.00000
15 -10.6757 1.00000
16 -10.5026 1.00000
17 -10.4324 1.00000
18 -10.2293 1.00000
19 -9.6590 1.00000
20 -8.2810 1.00000
21 -7.7423 1.00000
22 -7.5224 1.00000
23 -6.9089 1.00000
24 -6.8052 1.00000
25 -6.7093 1.00001
26 -6.6059 1.00028
27 -6.2153 0.99970
28 -1.6199 -0.00000
29 -0.5436 0.00000
30 -0.1859 0.00000
31 -0.1513 0.00000
32 0.0439 0.00000
33 0.1026 0.00000
34 0.1041 0.00000
35 0.2368 0.00000
36 0.2913 0.00000
37 0.2970 0.00000
38 0.3597 0.00000
39 0.4548 0.00000
40 0.4627 0.00000
41 0.4649 0.00000
42 0.4755 0.00000
43 0.4993 0.00000
44 0.5152 0.00000
45 0.5478 0.00000
46 0.5880 0.00000
47 0.6412 0.00000
48 0.6645 0.00000
49 0.6966 0.00000
50 0.7122 0.00000
51 0.7416 0.00000
52 0.7919 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4575 1.00000
2 -24.8127 1.00000
3 -24.7606 1.00000
4 -18.7756 1.00000
5 -17.1358 1.00000
6 -16.7149 1.00000
7 -16.4237 1.00000
8 -14.1598 1.00000
9 -12.9154 1.00000
10 -11.8553 1.00000
11 -11.5728 1.00000
12 -11.3810 1.00000
13 -10.8742 1.00000
14 -10.8166 1.00000
15 -10.6757 1.00000
16 -10.5026 1.00000
17 -10.4324 1.00000
18 -10.2293 1.00000
19 -9.6590 1.00000
20 -8.2810 1.00000
21 -7.7423 1.00000
22 -7.5224 1.00000
23 -6.9089 1.00000
24 -6.8052 1.00000
25 -6.7093 1.00001
26 -6.6059 1.00028
27 -6.2153 0.99970
28 -1.6199 -0.00000
29 -0.5436 0.00000
30 -0.1859 0.00000
31 -0.1513 0.00000
32 0.0439 0.00000
33 0.1026 0.00000
34 0.1041 0.00000
35 0.2368 0.00000
36 0.2913 0.00000
37 0.2970 0.00000
38 0.3597 0.00000
39 0.4548 0.00000
40 0.4627 0.00000
41 0.4649 0.00000
42 0.4755 0.00000
43 0.4993 0.00000
44 0.5152 0.00000
45 0.5478 0.00000
46 0.5880 0.00000
47 0.6411 0.00000
48 0.6644 0.00000
49 0.6966 0.00000
50 0.7122 0.00000
51 0.7416 0.00000
52 0.7919 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.251 -0.006 0.011 -0.001 -0.012 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.012 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.251 -0.006 0.011 -0.001 -0.012 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.012 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.590 -5.977 -0.688 1.196 -0.103 0.294 -0.505 0.046
-5.977 3.271 0.504 -0.883 0.077 -0.199 0.342 -0.032
-0.688 0.504 5.215 0.612 0.037 -1.634 -0.310 -0.014
1.196 -0.883 0.612 5.385 0.268 -0.310 -1.684 -0.130
-0.103 0.077 0.037 0.268 5.582 -0.014 -0.130 -1.799
0.294 -0.199 -1.634 -0.310 -0.014 0.536 0.135 0.004
-0.505 0.342 -0.310 -1.684 -0.130 0.135 0.549 0.055
0.046 -0.032 -0.014 -0.130 -1.799 0.004 0.055 0.607
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
------------------------ 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 1165.35653 2156.86224 1301.54663 -14.64216 -207.59935 -228.25829
Hartree 1735.10202 2751.83709 2054.56768 -29.94872 -182.81617 -191.39776
E(xc) -215.76061 -215.48078 -215.63762 0.23679 -0.02048 0.01039
Local -3458.66191 -5477.00439 -3929.93483 44.74159 392.62610 418.16992
n-local -88.10574 -93.79855 -95.63328 -2.05389 -1.56403 -1.80896
augment 13.62104 15.34314 15.70076 0.50494 0.21873 0.42469
Kinetic 844.55343 858.24008 865.41207 1.10671 -0.91897 2.91322
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9510988 -3.0570139 -3.0344396 -0.0547349 -0.0741569 0.0531975
in kB -0.3940153 -0.4081565 -0.4051425 -0.0073079 -0.0099010 0.0071026
external PRESSURE = -0.4024381 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 -.305E+02 0.496E+02 0.993E+01 0.316E+02 -.518E+02 -.839E-01 -.988E+00 0.217E+01 0.291E-02 -.615E-02 0.183E-02
0.166E+02 -.498E+01 0.144E+03 -.174E+02 0.259E+01 -.142E+03 0.704E+00 0.238E+01 -.216E+01 0.101E-01 0.306E-02 0.288E-02
-.654E+02 -.185E+03 0.871E+02 0.655E+02 0.186E+03 -.873E+02 -.180E+00 -.433E+00 0.123E+00 0.645E-02 -.550E-03 0.684E-02
0.852E+02 0.214E+03 -.720E+02 -.871E+02 -.219E+03 0.758E+02 0.188E+01 0.506E+01 -.375E+01 -.371E-02 -.178E-02 -.106E-02
-.233E+03 0.655E+02 0.239E+02 0.239E+03 -.676E+02 -.262E+02 -.591E+01 0.208E+01 0.237E+01 0.244E-02 0.488E-02 -.198E-02
0.221E+03 -.970E+02 -.330E+02 -.227E+03 0.989E+02 0.322E+02 0.624E+01 -.197E+01 0.817E+00 0.157E-02 -.372E-02 -.238E-02
0.177E+02 0.178E+02 0.813E+02 -.193E+02 -.202E+02 -.861E+02 0.159E+01 0.237E+01 0.480E+01 0.830E-03 -.143E-02 -.143E-02
-.129E+02 -.506E+02 0.618E+02 0.135E+02 0.535E+02 -.666E+02 -.549E+00 -.291E+01 0.483E+01 0.160E-02 0.871E-03 0.147E-02
-.298E+02 -.617E+02 -.320E+02 0.315E+02 0.644E+02 0.368E+02 -.173E+01 -.267E+01 -.476E+01 0.613E-03 -.502E-03 0.140E-02
-.358E+02 0.752E+02 -.156E+02 0.399E+02 -.789E+02 0.163E+02 -.417E+01 0.364E+01 -.694E+00 -.170E-02 -.644E-03 -.469E-03
0.349E+02 0.195E+02 -.710E+02 -.365E+02 -.177E+02 0.760E+02 0.161E+01 -.180E+01 -.505E+01 0.217E-03 -.360E-03 -.898E-03
0.620E+02 0.590E+02 0.215E+02 -.663E+02 -.617E+02 -.239E+02 0.432E+01 0.271E+01 0.239E+01 -.144E-03 0.115E-02 0.896E-03
-.421E+02 0.736E+02 -.760E+01 0.427E+02 -.791E+02 0.828E+01 -.550E+00 0.551E+01 -.689E+00 0.166E-02 0.820E-03 0.557E-03
-.476E+02 -.180E+01 0.657E+02 0.480E+02 0.300E+01 -.711E+02 -.471E+00 -.119E+01 0.543E+01 -.123E-03 -.176E-03 0.129E-03
-.800E+02 -.219E+02 -.311E+02 0.843E+02 0.245E+02 0.338E+02 -.426E+01 -.257E+01 -.270E+01 -.545E-03 0.235E-02 -.184E-02
0.764E+02 0.340E+02 -.122E+02 -.799E+02 -.383E+02 0.125E+02 0.346E+01 0.436E+01 -.277E+00 -.629E-03 -.109E-02 0.423E-03
0.444E+02 -.554E+02 -.529E+02 -.459E+02 0.592E+02 0.569E+02 0.149E+01 -.372E+01 -.401E+01 0.189E-03 0.777E-03 -.850E-03
0.456E+02 -.465E+02 0.504E+02 -.462E+02 0.489E+02 -.554E+02 0.643E+00 -.247E+01 0.496E+01 0.755E-04 -.187E-02 -.149E-02
0.757E+02 0.145E+03 0.207E+03 -.782E+02 -.144E+03 -.241E+03 0.255E+01 -.110E+01 0.340E+02 0.112E-01 -.212E-01 -.830E-02
-.142E+03 -.232E+02 -.209E+03 0.137E+03 0.326E+02 0.242E+03 0.488E+01 -.945E+01 -.330E+02 0.259E-02 -.191E-01 0.441E-02
0.259E+02 -.116E+03 -.231E+03 -.729E+01 0.121E+03 0.261E+03 -.186E+02 -.511E+01 -.299E+02 0.156E-02 -.208E-01 0.434E-02
-----------------------------------------------------------------------------------------------
0.707E+01 0.831E+01 0.251E+02 0.426E-13 0.000E+00 -.114E-12 -.711E+01 -.825E+01 -.251E+02 0.372E-01 -.654E-01 0.446E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23934 10.42365 10.27517 -0.009252 0.054445 0.008972
6.44202 11.39926 8.70363 -0.004674 -0.007634 -0.020792
6.94978 12.64106 8.67066 -0.027630 -0.042714 -0.044938
5.17419 7.93562 10.62555 -0.005739 -0.025284 0.007893
8.87465 9.78068 10.53696 -0.019705 -0.004642 -0.000447
3.95683 11.56759 11.17023 0.025488 -0.003494 0.007268
6.13067 10.93814 7.75828 -0.003350 0.022454 0.008064
7.05732 13.20521 7.73893 0.005688 -0.004375 -0.006559
7.28098 13.15233 9.57828 0.011417 0.030649 0.045359
6.00243 7.22043 10.76150 0.000565 0.011566 0.003622
4.85922 8.30036 11.61748 -0.004913 -0.000039 0.009766
4.32933 7.40835 10.15697 0.012108 0.008354 0.003700
8.97803 8.69173 10.67144 0.001150 -0.018810 -0.009505
8.95438 10.01513 9.46183 -0.007892 0.006654 -0.008649
9.70211 10.27930 11.06175 0.022508 0.002986 0.020620
3.27706 10.70122 11.22363 -0.018783 -0.019104 -0.006374
3.66924 12.28807 11.94869 -0.000562 0.009161 0.016849
3.83732 12.04919 10.18522 -0.009118 0.020803 -0.021155
5.57045 9.00263 9.76434 -0.001691 -0.014080 -0.025080
7.64915 10.23825 11.10100 0.022065 -0.007649 0.021387
5.30731 11.17715 11.40945 0.012320 -0.019248 -0.010001
-----------------------------------------------------------------------------------
total drift: -0.004568 -0.005618 0.003741
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5385987510 eV
energy without entropy= -116.5504525232 energy(sigma->0) = -116.54255001
d Force = 0.1383869E-03[-0.142E-04, 0.291E-03] d Energy = 0.1484538E-03-0.101E-04
d Force =-0.1499153E-01[-0.119E-01,-0.181E-01] d Ewald =-0.1499247E-01 0.938E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 226( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1691804E-03 (-0.2680432E-02)
number of electron 53.9999950 magnetization -0.0000000
augmentation part 2.4842746 magnetization -0.0000000
free energy = -0.116538771330E+03 energy without entropy= -0.116550623974E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 226( 2) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.2954123E-04 (-0.4365002E-04)
number of electron 53.9999950 magnetization -0.0000000
augmentation part 2.4843225 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3414
1.3414
free energy = -0.116538800872E+03 energy without entropy= -0.116550653400E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 226( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.6432310E-07 (-0.1626696E-05)
number of electron 53.9999950 magnetization -0.0000000
augmentation part 2.4843225 magnetization -0.0000000
free energy = -0.116538800807E+03 energy without entropy= -0.116550654565E+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 -93.7769 2 -58.4169 3 -58.8358 4 -59.5802 5 -59.5295
6 -59.5234 7 -41.8896 8 -42.0518 9 -42.0173 10 -41.8325
11 -41.8801 12 -41.8539 13 -41.7824 14 -41.8260 15 -41.7818
16 -41.7959 17 -41.8010 18 -41.8077 19 -80.3317 20 -80.2535
21 -80.2389
E-fermi : -6.0473 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 -25.4580 1.00000
2 -24.8122 1.00000
3 -24.7640 1.00000
4 -18.7762 1.00000
5 -17.1354 1.00000
6 -16.7127 1.00000
7 -16.4233 1.00000
8 -14.1603 1.00000
9 -12.9166 1.00000
10 -11.8544 1.00000
11 -11.5747 1.00000
12 -11.3820 1.00000
13 -10.8734 1.00000
14 -10.8168 1.00000
15 -10.6762 1.00000
16 -10.5025 1.00000
17 -10.4313 1.00000
18 -10.2311 1.00000
19 -9.6570 1.00000
20 -8.2810 1.00000
21 -7.7418 1.00000
22 -7.5213 1.00000
23 -6.9086 1.00000
24 -6.8051 1.00000
25 -6.7083 1.00002
26 -6.6061 1.00028
27 -6.2154 0.99970
28 -1.6202 -0.00000
29 -0.5426 0.00000
30 -0.1841 0.00000
31 -0.1502 0.00000
32 0.0451 0.00000
33 0.1026 0.00000
34 0.1059 0.00000
35 0.2379 0.00000
36 0.2915 0.00000
37 0.2977 0.00000
38 0.3617 0.00000
39 0.4558 0.00000
40 0.4615 0.00000
41 0.4665 0.00000
42 0.4774 0.00000
43 0.4997 0.00000
44 0.5163 0.00000
45 0.5481 0.00000
46 0.5881 0.00000
47 0.6433 0.00000
48 0.6667 0.00000
49 0.6971 0.00000
50 0.7120 0.00000
51 0.7427 0.00000
52 0.7923 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4580 1.00000
2 -24.8122 1.00000
3 -24.7640 1.00000
4 -18.7762 1.00000
5 -17.1354 1.00000
6 -16.7127 1.00000
7 -16.4233 1.00000
8 -14.1603 1.00000
9 -12.9166 1.00000
10 -11.8544 1.00000
11 -11.5747 1.00000
12 -11.3820 1.00000
13 -10.8734 1.00000
14 -10.8168 1.00000
15 -10.6762 1.00000
16 -10.5025 1.00000
17 -10.4313 1.00000
18 -10.2311 1.00000
19 -9.6570 1.00000
20 -8.2810 1.00000
21 -7.7418 1.00000
22 -7.5213 1.00000
23 -6.9086 1.00000
24 -6.8051 1.00000
25 -6.7083 1.00002
26 -6.6061 1.00028
27 -6.2154 0.99970
28 -1.6202 -0.00000
29 -0.5426 0.00000
30 -0.1841 0.00000
31 -0.1502 0.00000
32 0.0451 0.00000
33 0.1026 0.00000
34 0.1059 0.00000
35 0.2379 0.00000
36 0.2915 0.00000
37 0.2977 0.00000
38 0.3617 0.00000
39 0.4558 0.00000
40 0.4615 0.00000
41 0.4665 0.00000
42 0.4774 0.00000
43 0.4997 0.00000
44 0.5163 0.00000
45 0.5481 0.00000
46 0.5882 0.00000
47 0.6433 0.00000
48 0.6667 0.00000
49 0.6971 0.00000
50 0.7120 0.00000
51 0.7427 0.00000
52 0.7923 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.251 -0.006 0.011 -0.001 -0.012 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.012 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.251 -0.006 0.011 -0.001 -0.012 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.012 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.582 -5.972 -0.680 1.200 -0.108 0.291 -0.506 0.048
-5.972 3.268 0.500 -0.886 0.079 -0.198 0.343 -0.033
-0.680 0.500 5.209 0.611 0.033 -1.631 -0.310 -0.012
1.200 -0.886 0.611 5.386 0.263 -0.310 -1.684 -0.129
-0.108 0.079 0.033 0.263 5.579 -0.012 -0.129 -1.798
0.291 -0.198 -1.631 -0.310 -0.012 0.535 0.135 0.004
-0.506 0.343 -0.310 -1.684 -0.129 0.135 0.549 0.054
0.048 -0.033 -0.012 -0.129 -1.798 0.004 0.054 0.606
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000
-0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
------------------------ 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 1165.09392 2156.67699 1301.78927 -15.27033 -207.65389 -228.23894
Hartree 1734.77549 2751.75485 2054.73145 -30.28463 -182.83598 -191.27467
E(xc) -215.75932 -215.47973 -215.63744 0.23664 -0.02028 0.01094
Local -3458.05673 -5476.74622 -3930.34377 45.66800 392.69209 418.01227
n-local -88.11469 -93.80856 -95.62605 -2.06619 -1.56351 -1.81678
augment 13.62219 15.34363 15.70136 0.50697 0.21898 0.42529
Kinetic 844.53185 858.23428 865.41263 1.13927 -0.92115 2.90826
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9631433 -3.0806142 -3.0284048 -0.0702759 -0.0837371 0.0263801
in kB -0.3956234 -0.4113075 -0.4043368 -0.0093829 -0.0111801 0.0035221
external PRESSURE = -0.4037559 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
-----------------------------------------------------------------------------------------------
-.999E+01 -.305E+02 0.496E+02 0.100E+02 0.315E+02 -.518E+02 -.618E-01 -.102E+01 0.217E+01 0.159E-02 0.363E-03 0.121E-02
0.167E+02 -.497E+01 0.144E+03 -.174E+02 0.259E+01 -.141E+03 0.712E+00 0.239E+01 -.215E+01 0.328E-02 -.240E-02 0.519E-02
-.654E+02 -.185E+03 0.871E+02 0.655E+02 0.186E+03 -.873E+02 -.177E+00 -.428E+00 0.141E+00 0.256E-02 -.218E-02 0.816E-02
0.851E+02 0.214E+03 -.720E+02 -.870E+02 -.219E+03 0.758E+02 0.188E+01 0.506E+01 -.374E+01 -.242E-02 0.337E-03 0.102E-02
-.233E+03 0.656E+02 0.239E+02 0.239E+03 -.677E+02 -.262E+02 -.590E+01 0.208E+01 0.237E+01 0.120E-02 0.411E-02 -.832E-03
0.221E+03 -.970E+02 -.331E+02 -.227E+03 0.989E+02 0.323E+02 0.624E+01 -.196E+01 0.809E+00 0.230E-02 -.174E-02 -.137E-02
0.177E+02 0.179E+02 0.814E+02 -.193E+02 -.202E+02 -.862E+02 0.159E+01 0.237E+01 0.480E+01 0.594E-03 -.511E-03 0.108E-03
-.129E+02 -.506E+02 0.618E+02 0.135E+02 0.535E+02 -.667E+02 -.549E+00 -.291E+01 0.484E+01 0.779E-03 0.735E-03 0.303E-03
-.298E+02 -.616E+02 -.320E+02 0.315E+02 0.643E+02 0.368E+02 -.173E+01 -.267E+01 -.475E+01 -.795E-04 -.943E-03 0.947E-03
-.358E+02 0.752E+02 -.156E+02 0.400E+02 -.788E+02 0.163E+02 -.418E+01 0.363E+01 -.695E+00 -.832E-03 -.559E-03 -.541E-04
0.349E+02 0.195E+02 -.709E+02 -.365E+02 -.177E+02 0.760E+02 0.161E+01 -.179E+01 -.505E+01 0.979E-04 0.246E-03 -.263E-03
0.619E+02 0.590E+02 0.215E+02 -.662E+02 -.617E+02 -.239E+02 0.432E+01 0.271E+01 0.240E+01 -.479E-03 0.491E-03 0.493E-03
-.420E+02 0.736E+02 -.751E+01 0.426E+02 -.792E+02 0.818E+01 -.544E+00 0.551E+01 -.680E+00 0.895E-03 0.623E-03 0.485E-03
-.476E+02 -.186E+01 0.657E+02 0.481E+02 0.306E+01 -.711E+02 -.475E+00 -.119E+01 0.543E+01 -.279E-03 0.187E-03 -.523E-04
-.800E+02 -.218E+02 -.311E+02 0.843E+02 0.244E+02 0.338E+02 -.426E+01 -.255E+01 -.270E+01 -.663E-03 0.141E-02 -.109E-02
0.764E+02 0.340E+02 -.121E+02 -.799E+02 -.384E+02 0.124E+02 0.346E+01 0.436E+01 -.268E+00 0.135E-03 -.375E-04 0.348E-03
0.444E+02 -.554E+02 -.530E+02 -.459E+02 0.591E+02 0.570E+02 0.149E+01 -.371E+01 -.402E+01 0.429E-03 0.206E-03 -.702E-03
0.456E+02 -.465E+02 0.504E+02 -.462E+02 0.490E+02 -.553E+02 0.645E+00 -.247E+01 0.496E+01 0.480E-03 -.127E-02 -.452E-03
0.758E+02 0.145E+03 0.207E+03 -.784E+02 -.144E+03 -.241E+03 0.257E+01 -.113E+01 0.340E+02 0.690E-02 -.182E-02 0.392E-02
-.142E+03 -.234E+02 -.209E+03 0.137E+03 0.329E+02 0.242E+03 0.490E+01 -.948E+01 -.330E+02 -.905E-02 -.423E-02 -.141E-02
0.258E+02 -.116E+03 -.231E+03 -.722E+01 0.121E+03 0.261E+03 -.186E+02 -.510E+01 -.299E+02 0.535E-03 -.419E-02 0.653E-02
-----------------------------------------------------------------------------------------------
0.701E+01 0.831E+01 0.251E+02 0.426E-13 0.284E-13 -.114E-12 -.703E+01 -.830E+01 -.251E+02 0.797E-02 -.112E-01 0.225E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23946 10.42462 10.27525 -0.008699 0.030179 0.003205
6.44128 11.39932 8.70318 0.006647 0.007450 -0.008937
6.94927 12.64107 8.66937 -0.023694 -0.043195 -0.012435
5.17462 7.93563 10.62555 -0.001459 -0.023954 0.013558
8.87428 9.78012 10.53742 -0.003312 -0.008653 -0.003505
3.95702 11.56783 11.17084 0.017264 0.002488 -0.000269
6.13020 10.93830 7.75833 -0.010208 0.012537 -0.005767
7.05664 13.20476 7.73795 0.006932 0.003021 -0.021455
7.28110 13.15285 9.57721 0.005510 0.022112 0.029412
6.00383 7.22130 10.76189 -0.005276 0.014769 0.002536
4.85894 8.30004 11.61772 -0.002479 -0.003116 0.000021
4.33043 7.40754 10.15649 0.015721 0.009314 0.006155
8.97649 8.69081 10.67025 -0.000111 -0.019364 -0.007727
8.95495 10.01554 9.46264 -0.006936 0.007916 -0.011083
9.70258 10.27692 11.06311 0.017243 -0.000064 0.017853
3.27749 10.70116 11.22260 -0.018925 -0.020195 -0.004392
3.66889 12.28730 11.95013 0.001139 0.006439 0.017254
3.83713 12.05085 10.18640 -0.007736 0.019414 -0.018509
5.57014 9.00308 9.76435 0.003835 -0.002892 -0.016448
7.64959 10.23868 11.10112 0.002455 -0.002244 0.020674
5.30745 11.17763 11.40917 0.012091 -0.011963 -0.000141
-----------------------------------------------------------------------------------
total drift: -0.007565 -0.000309 0.004049
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5388008073 eV
energy without entropy= -116.5506545645 energy(sigma->0) = -116.54275206
d Force = 0.1911989E-03[ 0.155E-03, 0.228E-03] d Energy = 0.2020563E-03-0.109E-04
d Force = 0.2052079E+00[ 0.206E+00, 0.204E+00] d Ewald = 0.2052080E+00-0.360E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000202 1 .order -0.000191 -0.000228 -0.000155
(g-gl).g = 0.102E-02 g.g = 0.990E-03 gl.gl = 0.158E-02
g(Force) = 0.990E-03 g(Stress)= 0.000E+00 ortho =-0.488E-04
gamma = 0.64943
trial = 0.23758
opt step = 0.74149 (harmonic = 0.74149) maximal distance =0.00518485
next E = -116.538954 (d E = -0.00036)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 227( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1337219E-04 (-0.1218784E-01)
number of electron 53.9999947 magnetization -0.0000000
augmentation part 2.4843718 magnetization -0.0000000
free energy = -0.116538814244E+03 energy without entropy= -0.116550662559E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 227( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1451307E-03 (-0.2100817E-03)
number of electron 53.9999947 magnetization -0.0000000
augmentation part 2.4845006 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2446
1.2446
free energy = -0.116538959375E+03 energy without entropy= -0.116550806101E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 227( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.9934692E-05 (-0.7844749E-05)
number of electron 53.9999947 magnetization -0.0000000
augmentation part 2.4845006 magnetization -0.0000000
free energy = -0.116538949440E+03 energy without entropy= -0.116550798002E+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 -93.7807 2 -58.4176 3 -58.8382 4 -59.5792 5 -59.5285
6 -59.5255 7 -41.9009 8 -42.0651 9 -42.0047 10 -41.8279
11 -41.8726 12 -41.8505 13 -41.7811 14 -41.8234 15 -41.7752
16 -41.7955 17 -41.8014 18 -41.8032 19 -80.3248 20 -80.2570
21 -80.2458
E-fermi : -6.0476 XC(G=0): -0.2598 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4594 1.00000
2 -24.8104 1.00000
3 -24.7720 1.00000
4 -18.7785 1.00000
5 -17.1347 1.00000
6 -16.7072 1.00000
7 -16.4229 1.00000
8 -14.1628 1.00000
9 -12.9197 1.00000
10 -11.8518 1.00000
11 -11.5793 1.00000
12 -11.3852 1.00000
13 -10.8721 1.00000
14 -10.8164 1.00000
15 -10.6776 1.00000
16 -10.5012 1.00000
17 -10.4294 1.00000
18 -10.2356 1.00000
19 -9.6536 1.00000
20 -8.2822 1.00000
21 -7.7404 1.00000
22 -7.5192 1.00000
23 -6.9089 1.00000
24 -6.8054 1.00000
25 -6.7057 1.00002
26 -6.6076 1.00027
27 -6.2158 0.99971
28 -1.6221 -0.00000
29 -0.5413 0.00000
30 -0.1815 0.00000
31 -0.1500 0.00000
32 0.0459 0.00000
33 0.1018 0.00000
34 0.1079 0.00000
35 0.2375 0.00000
36 0.2912 0.00000
37 0.2975 0.00000
38 0.3643 0.00000
39 0.4552 0.00000
40 0.4594 0.00000
41 0.4651 0.00000
42 0.4785 0.00000
43 0.4996 0.00000
44 0.5179 0.00000
45 0.5463 0.00000
46 0.5865 0.00000
47 0.6443 0.00000
48 0.6677 0.00000
49 0.6931 0.00000
50 0.7107 0.00000
51 0.7430 0.00000
52 0.7917 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 -24.8104 1.00000
3 -24.7720 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.011 0.021 -0.001
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0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.011 0.021 -0.001
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total augmentation occupancy for first ion, spin component: 1
11.570 -5.965 -0.663 1.207 -0.116 0.284 -0.509 0.051
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1.207 -0.891 0.609 5.388 0.254 -0.309 -1.685 -0.125
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total augmentation occupancy for first ion, spin component: 2
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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 1164.53176 2156.28359 1302.30349 -16.60214 -207.76761 -228.19769
Hartree 1734.08178 2751.57072 2055.11062 -31.01935 -182.87786 -191.01070
E(xc) -215.75481 -215.47589 -215.63576 0.23616 -0.01978 0.01219
Local -3456.76504 -5476.18428 -3931.25089 47.65380 392.83273 417.67017
n-local -88.13298 -93.83341 -95.62242 -2.09232 -1.55995 -1.82947
augment 13.62476 15.34497 15.70297 0.51149 0.21948 0.42642
Kinetic 844.48792 858.22359 865.41354 1.21310 -0.92565 2.89717
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9824595 -3.1265788 -3.0343069 -0.0992639 -0.0986345 -0.0319195
in kB -0.3982024 -0.4174445 -0.4051248 -0.0132532 -0.0131692 -0.0042617
external PRESSURE = -0.4069239 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
-----------------------------------------------------------------------------------------------
-.103E+02 -.305E+02 0.496E+02 0.103E+02 0.315E+02 -.518E+02 -.841E-02 -.107E+01 0.216E+01 0.197E-02 0.269E-02 0.231E-02
0.168E+02 -.496E+01 0.143E+03 -.175E+02 0.259E+01 -.141E+03 0.732E+00 0.240E+01 -.214E+01 0.842E-02 -.348E-02 0.130E-01
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0.850E+02 0.214E+03 -.720E+02 -.868E+02 -.219E+03 0.758E+02 0.187E+01 0.506E+01 -.373E+01 -.740E-02 0.260E-02 0.184E-02
-.233E+03 0.659E+02 0.238E+02 0.239E+03 -.680E+02 -.262E+02 -.589E+01 0.209E+01 0.236E+01 0.218E-02 0.118E-01 -.253E-02
0.221E+03 -.970E+02 -.334E+02 -.227E+03 0.989E+02 0.325E+02 0.625E+01 -.196E+01 0.794E+00 0.320E-02 -.240E-02 -.383E-02
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0.618E+02 0.591E+02 0.216E+02 -.661E+02 -.618E+02 -.240E+02 0.431E+01 0.272E+01 0.240E+01 -.131E-02 0.143E-02 0.127E-02
-.419E+02 0.737E+02 -.731E+01 0.424E+02 -.793E+02 0.797E+01 -.532E+00 0.552E+01 -.661E+00 0.193E-02 0.154E-02 0.106E-02
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0.764E+02 0.340E+02 -.120E+02 -.799E+02 -.384E+02 0.122E+02 0.346E+01 0.436E+01 -.249E+00 0.196E-03 0.457E-03 0.665E-03
0.444E+02 -.552E+02 -.531E+02 -.459E+02 0.589E+02 0.571E+02 0.149E+01 -.370E+01 -.402E+01 0.885E-03 0.515E-03 -.183E-02
0.456E+02 -.467E+02 0.502E+02 -.462E+02 0.492E+02 -.552E+02 0.648E+00 -.248E+01 0.495E+01 0.939E-03 -.270E-02 -.821E-03
0.760E+02 0.144E+03 0.207E+03 -.786E+02 -.143E+03 -.241E+03 0.261E+01 -.118E+01 0.340E+02 0.155E-01 -.312E-02 0.878E-02
-.142E+03 -.238E+02 -.209E+03 0.137E+03 0.333E+02 0.242E+03 0.494E+01 -.953E+01 -.331E+02 -.248E-01 -.841E-02 -.402E-02
0.257E+02 -.116E+03 -.231E+03 -.708E+01 0.121E+03 0.261E+03 -.186E+02 -.509E+01 -.299E+02 -.224E-02 -.787E-02 0.155E-01
-----------------------------------------------------------------------------------------------
0.684E+01 0.840E+01 0.249E+02 0.284E-13 0.853E-13 -.227E-12 -.685E+01 -.838E+01 -.250E+02 0.319E-02 -.757E-02 0.510E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23972 10.42666 10.27541 -0.000644 -0.019010 -0.014925
6.43973 11.39945 8.70223 0.030134 0.036690 0.016393
6.94819 12.64110 8.66661 -0.014445 -0.043655 0.058548
5.17556 7.93563 10.62554 0.004624 -0.019198 0.023749
8.87350 9.77894 10.53842 0.033879 -0.014069 -0.009011
3.95744 11.56832 11.17212 -0.001616 0.015711 -0.014667
6.12920 10.93864 7.75845 -0.024591 -0.008034 -0.033213
7.05520 13.20381 7.73587 0.009344 0.018600 -0.051804
7.28136 13.15394 9.57495 -0.007743 0.003282 -0.004510
6.00681 7.22315 10.76272 -0.017396 0.020577 0.000576
4.85834 8.29934 11.61824 0.001807 -0.008619 -0.018954
4.33275 7.40584 10.15546 0.020637 0.010582 0.010852
8.97320 8.68888 10.66775 -0.002806 -0.018834 -0.003568
8.95616 10.01641 9.46435 -0.005313 0.011058 -0.016158
9.70359 10.27186 11.06602 0.005309 -0.005886 0.011916
3.27842 10.70105 11.22042 -0.018259 -0.020804 -0.000062
3.66817 12.28567 11.95318 0.004926 0.000086 0.017134
3.83674 12.05437 10.18891 -0.005338 0.015874 -0.011398
5.56948 9.00401 9.76438 0.015089 0.017870 -0.002880
7.65053 10.23960 11.10139 -0.041696 0.011072 0.020542
5.30773 11.17864 11.40858 0.014099 -0.003293 0.021440
-----------------------------------------------------------------------------------
total drift: -0.005715 0.005494 -0.000584
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5389494399 eV
energy without entropy= -116.5507980015 energy(sigma->0) = -116.54289896
d Force = 0.1483352E-03[-0.315E-04, 0.328E-03] d Energy = 0.1486326E-03-0.297E-06
d Force = 0.4413622E+00[ 0.446E+00, 0.437E+00] d Ewald = 0.4413626E+00-0.380E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 228( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1588539E-03 (-0.3227678E-02)
number of electron 53.9999946 magnetization -0.0000000
augmentation part 2.4841896 magnetization -0.0000000
free energy = -0.116539118228E+03 energy without entropy= -0.116550968763E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 228( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3323886E-04 (-0.5368369E-04)
number of electron 53.9999946 magnetization -0.0000000
augmentation part 2.4841789 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4100
1.4100
free energy = -0.116539151467E+03 energy without entropy= -0.116551000774E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 228( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1668906E-05 (-0.2354642E-05)
number of electron 53.9999946 magnetization -0.0000000
augmentation part 2.4841789 magnetization 0.0000000
free energy = -0.116539153136E+03 energy without entropy= -0.116551003422E+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 -93.7812 2 -58.4169 3 -58.8381 4 -59.5785 5 -59.5302
6 -59.5277 7 -41.8987 8 -42.0555 9 -42.0041 10 -41.8295
11 -41.8730 12 -41.8525 13 -41.7794 14 -41.8239 15 -41.7748
16 -41.7928 17 -41.7998 18 -41.8033 19 -80.3211 20 -80.2574
21 -80.2479
E-fermi : -6.0484 XC(G=0): -0.2598 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4572 1.00000
2 -24.8052 1.00000
3 -24.7719 1.00000
4 -18.7830 1.00000
5 -17.1346 1.00000
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19 -9.6549 1.00000
20 -8.2803 1.00000
21 -7.7405 1.00000
22 -7.5205 1.00000
23 -6.9119 1.00000
24 -6.8056 1.00000
25 -6.7058 1.00002
26 -6.6081 1.00028
27 -6.2166 0.99971
28 -1.6183 -0.00000
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49 0.6898 0.00000
50 0.7088 0.00000
51 0.7434 0.00000
52 0.7905 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4572 1.00000
2 -24.8052 1.00000
3 -24.7719 1.00000
4 -18.7830 1.00000
5 -17.1346 1.00000
6 -16.7072 1.00000
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25 -6.7058 1.00002
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48 0.6699 0.00000
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50 0.7088 0.00000
51 0.7434 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
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27.406 38.252 -0.006 0.011 -0.000 -0.011 0.021 -0.001
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0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
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pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.000 -0.011 0.021 -0.001
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0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
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total augmentation occupancy for first ion, spin component: 1
11.564 -5.961 -0.659 1.210 -0.121 0.282 -0.510 0.053
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-0.659 0.486 5.192 0.608 0.021 -1.625 -0.309 -0.008
1.210 -0.892 0.608 5.390 0.251 -0.309 -1.685 -0.124
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0.282 -0.192 -1.625 -0.309 -0.008 0.532 0.135 0.002
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total augmentation occupancy for first ion, spin component: 2
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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 1163.94909 2156.27199 1302.54393 -17.15765 -207.73787 -227.95462
Hartree 1733.61769 2751.49005 2055.37340 -31.40268 -182.89318 -190.84998
E(xc) -215.74887 -215.46932 -215.62979 0.23613 -0.01940 0.01302
Local -3455.72661 -5476.06001 -3931.79219 48.57593 392.83490 417.28171
n-local -88.12616 -93.81764 -95.59481 -2.09844 -1.56285 -1.83188
augment 13.62463 15.34250 15.70124 0.51318 0.21962 0.42581
Kinetic 844.46934 858.18896 865.37556 1.23563 -0.93197 2.87188
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9967482 -3.1093207 -3.0785184 -0.0978926 -0.0907545 -0.0440696
in kB -0.4001102 -0.4151403 -0.4110277 -0.0130701 -0.0121171 -0.0058839
external PRESSURE = -0.4087594 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
-----------------------------------------------------------------------------------------------
-.104E+02 -.305E+02 0.497E+02 0.104E+02 0.315E+02 -.518E+02 0.204E-02 -.108E+01 0.215E+01 -.924E-05 0.120E-02 -.128E-02
0.169E+02 -.481E+01 0.143E+03 -.176E+02 0.242E+01 -.141E+03 0.726E+00 0.239E+01 -.214E+01 0.432E-03 -.474E-02 0.201E-02
-.654E+02 -.185E+03 0.873E+02 0.656E+02 0.186E+03 -.874E+02 -.162E+00 -.394E+00 0.170E+00 0.194E-02 0.582E-04 0.339E-02
0.848E+02 0.213E+03 -.720E+02 -.867E+02 -.219E+03 0.757E+02 0.187E+01 0.507E+01 -.373E+01 -.283E-02 0.136E-02 -.395E-03
-.233E+03 0.660E+02 0.237E+02 0.239E+03 -.681E+02 -.261E+02 -.588E+01 0.210E+01 0.236E+01 0.229E-02 0.366E-02 -.219E-02
0.221E+03 -.969E+02 -.334E+02 -.227E+03 0.989E+02 0.326E+02 0.625E+01 -.196E+01 0.791E+00 -.570E-03 -.917E-03 -.191E-02
0.178E+02 0.179E+02 0.814E+02 -.194E+02 -.203E+02 -.862E+02 0.159E+01 0.238E+01 0.482E+01 0.772E-03 0.100E-03 0.960E-03
-.129E+02 -.506E+02 0.619E+02 0.135E+02 0.535E+02 -.668E+02 -.549E+00 -.291E+01 0.485E+01 0.477E-03 0.227E-03 0.947E-03
-.299E+02 -.616E+02 -.318E+02 0.316E+02 0.643E+02 0.365E+02 -.173E+01 -.266E+01 -.472E+01 -.121E-03 -.604E-03 0.913E-03
-.359E+02 0.750E+02 -.157E+02 0.401E+02 -.786E+02 0.164E+02 -.419E+01 0.361E+01 -.700E+00 -.741E-03 -.874E-03 -.102E-03
0.349E+02 0.195E+02 -.708E+02 -.366E+02 -.177E+02 0.759E+02 0.162E+01 -.178E+01 -.503E+01 -.190E-03 0.331E-03 -.286E-04
0.617E+02 0.591E+02 0.216E+02 -.660E+02 -.618E+02 -.240E+02 0.431E+01 0.272E+01 0.241E+01 -.752E-03 0.448E-03 0.442E-03
-.418E+02 0.737E+02 -.721E+01 0.423E+02 -.793E+02 0.786E+01 -.524E+00 0.552E+01 -.651E+00 0.113E-02 0.520E-03 0.400E-03
-.477E+02 -.205E+01 0.656E+02 0.482E+02 0.326E+01 -.711E+02 -.488E+00 -.121E+01 0.543E+01 -.177E-03 0.199E-03 -.321E-03
-.801E+02 -.214E+02 -.313E+02 0.843E+02 0.239E+02 0.340E+02 -.426E+01 -.252E+01 -.271E+01 -.310E-03 0.154E-02 -.125E-02
0.764E+02 0.340E+02 -.119E+02 -.798E+02 -.384E+02 0.121E+02 0.345E+01 0.436E+01 -.240E+00 0.237E-04 0.364E-03 0.399E-03
0.444E+02 -.551E+02 -.531E+02 -.459E+02 0.588E+02 0.572E+02 0.150E+01 -.369E+01 -.403E+01 0.104E-03 0.406E-03 -.796E-03
0.456E+02 -.468E+02 0.502E+02 -.462E+02 0.493E+02 -.551E+02 0.651E+00 -.249E+01 0.494E+01 0.326E-03 -.115E-02 -.626E-03
0.761E+02 0.144E+03 0.207E+03 -.788E+02 -.143E+03 -.241E+03 0.265E+01 -.118E+01 0.340E+02 0.339E-02 -.700E-02 0.355E-02
-.142E+03 -.239E+02 -.209E+03 0.137E+03 0.335E+02 0.242E+03 0.493E+01 -.955E+01 -.330E+02 -.292E-03 -.641E-02 -.552E-02
0.257E+02 -.116E+03 -.231E+03 -.708E+01 0.121E+03 0.261E+03 -.186E+02 -.508E+01 -.299E+02 -.248E-02 -.245E-02 0.117E-02
-----------------------------------------------------------------------------------------------
0.682E+01 0.839E+01 0.250E+02 0.284E-13 0.142E-13 0.114E-12 -.682E+01 -.837E+01 -.250E+02 0.242E-02 -.137E-01 -.243E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23985 10.42754 10.27534 -0.000558 -0.037199 -0.017064
6.43922 11.39991 8.70190 0.013430 -0.008093 0.013569
6.94746 12.64065 8.66578 0.011643 0.021598 0.045847
5.17610 7.93542 10.62579 0.007409 0.000550 0.013846
8.87345 9.77816 10.53885 0.030977 -0.010189 -0.007272
3.95765 11.56876 11.17264 -0.012064 0.011877 -0.014726
6.12841 10.93874 7.75815 -0.023980 -0.007684 -0.028091
7.05453 13.20351 7.73422 0.006278 0.007078 -0.033409
7.28141 13.15456 9.57370 -0.012701 -0.004764 -0.014129
6.00820 7.22435 10.76316 -0.014047 0.015808 0.001544
4.85804 8.29889 11.61831 0.002167 -0.008551 -0.020686
4.33420 7.40505 10.15503 0.019448 0.008535 0.010950
8.97143 8.68766 10.66638 -0.004337 -0.016631 -0.001727
8.95675 10.01699 9.46508 -0.003829 0.011645 -0.014354
9.70418 10.26911 11.06768 -0.001014 -0.008745 0.008863
3.27871 10.70077 11.21927 -0.010719 -0.010752 0.000578
3.66783 12.28480 11.95498 0.007124 -0.004809 0.013146
3.83647 12.05641 10.19012 -0.002667 0.013899 -0.007287
5.56929 9.00470 9.76436 0.013623 0.012381 0.010145
7.65058 10.24020 11.10175 -0.035130 0.008588 0.014794
5.30803 11.17915 11.40850 0.008949 0.005458 0.025463
-----------------------------------------------------------------------------------
total drift: -0.003641 0.007187 -0.002603
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5391531362 eV
energy without entropy= -116.5510034219 energy(sigma->0) = -116.54310323
d Force = 0.1898758E-03[ 0.136E-03, 0.244E-03] d Energy = 0.2036963E-03-0.138E-04
d Force = 0.3538161E+00[ 0.355E+00, 0.353E+00] d Ewald = 0.3538164E+00-0.272E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000204 1 .order -0.000190 -0.000244 -0.000136
(g-gl).g = 0.119E-02 g.g = 0.117E-02 gl.gl = 0.990E-03
g(Force) = 0.117E-02 g(Stress)= 0.000E+00 ortho =-0.625E-04
gamma = 1.20262
trial = 0.22216
opt step = 0.50358 (harmonic = 0.50358) maximal distance =0.00462038
next E = -116.539226 (d E = -0.00028)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 229( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2631366E-04 (-0.5246817E-02)
number of electron 53.9999944 magnetization -0.0000000
augmentation part 2.4838690 magnetization -0.0000000
free energy = -0.116539177781E+03 energy without entropy= -0.116551031085E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 229( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5840663E-04 (-0.8822756E-04)
number of electron 53.9999944 magnetization -0.0000000
augmentation part 2.4838255 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3870
1.3870
free energy = -0.116539236188E+03 energy without entropy= -0.116551089002E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 229( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.7262238E-06 (-0.3812068E-05)
number of electron 53.9999944 magnetization -0.0000000
augmentation part 2.4838255 magnetization 0.0000000
free energy = -0.116539235461E+03 energy without entropy= -0.116551090112E+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 -93.7808 2 -58.4162 3 -58.8386 4 -59.5779 5 -59.5312
6 -59.5294 7 -41.8972 8 -42.0467 9 -41.9997 10 -41.8330
11 -41.8733 12 -41.8542 13 -41.7800 14 -41.8237 15 -41.7739
16 -41.7880 17 -41.7984 18 -41.8018 19 -80.3178 20 -80.2564
21 -80.2486
E-fermi : -6.0489 XC(G=0): -0.2590 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4537 1.00000
2 -24.7986 1.00000
3 -24.7704 1.00000
4 -18.7886 1.00000
5 -17.1337 1.00000
6 -16.7072 1.00000
7 -16.4217 1.00000
8 -14.1553 1.00000
9 -12.9174 1.00000
10 -11.8453 1.00000
11 -11.5779 1.00000
12 -11.3838 1.00000
13 -10.8690 1.00000
14 -10.8139 1.00000
15 -10.6761 1.00000
16 -10.4980 1.00000
17 -10.4255 1.00000
18 -10.2349 1.00000
19 -9.6564 1.00000
20 -8.2776 1.00000
21 -7.7404 1.00000
22 -7.5216 1.00000
23 -6.9155 1.00000
24 -6.8053 1.00000
25 -6.7055 1.00002
26 -6.6078 1.00028
27 -6.2170 0.99970
28 -1.6134 -0.00000
29 -0.5419 0.00000
30 -0.1820 0.00000
31 -0.1520 0.00000
32 0.0463 0.00000
33 0.1010 0.00000
34 0.1080 0.00000
35 0.2386 0.00000
36 0.2909 0.00000
37 0.2973 0.00000
38 0.3638 0.00000
39 0.4551 0.00000
40 0.4583 0.00000
41 0.4644 0.00000
42 0.4789 0.00000
43 0.4992 0.00000
44 0.5195 0.00000
45 0.5502 0.00000
46 0.5879 0.00000
47 0.6482 0.00000
48 0.6710 0.00000
49 0.6900 0.00000
50 0.7101 0.00000
51 0.7451 0.00000
52 0.7905 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4537 1.00000
2 -24.7986 1.00000
3 -24.7704 1.00000
4 -18.7886 1.00000
5 -17.1337 1.00000
6 -16.7072 1.00000
7 -16.4217 1.00000
8 -14.1553 1.00000
9 -12.9174 1.00000
10 -11.8453 1.00000
11 -11.5779 1.00000
12 -11.3838 1.00000
13 -10.8690 1.00000
14 -10.8139 1.00000
15 -10.6761 1.00000
16 -10.4980 1.00000
17 -10.4255 1.00000
18 -10.2349 1.00000
19 -9.6564 1.00000
20 -8.2776 1.00000
21 -7.7404 1.00000
22 -7.5216 1.00000
23 -6.9155 1.00000
24 -6.8053 1.00000
25 -6.7055 1.00002
26 -6.6078 1.00028
27 -6.2170 0.99970
28 -1.6134 -0.00000
29 -0.5419 0.00000
30 -0.1820 0.00000
31 -0.1520 0.00000
32 0.0463 0.00000
33 0.1010 0.00000
34 0.1080 0.00000
35 0.2386 0.00000
36 0.2909 0.00000
37 0.2973 0.00000
38 0.3638 0.00000
39 0.4551 0.00000
40 0.4583 0.00000
41 0.4644 0.00000
42 0.4789 0.00000
43 0.4992 0.00000
44 0.5195 0.00000
45 0.5502 0.00000
46 0.5879 0.00000
47 0.6482 0.00000
48 0.6710 0.00000
49 0.6900 0.00000
50 0.7101 0.00000
51 0.7451 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.000 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.000 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.562 -5.960 -0.654 1.213 -0.125 0.280 -0.512 0.055
-5.960 3.261 0.484 -0.895 0.089 -0.191 0.346 -0.037
-0.654 0.484 5.188 0.608 0.018 -1.624 -0.309 -0.007
1.213 -0.895 0.608 5.392 0.249 -0.308 -1.686 -0.123
-0.125 0.089 0.018 0.249 5.568 -0.007 -0.123 -1.794
0.280 -0.191 -1.624 -0.308 -0.007 0.532 0.135 0.002
-0.512 0.346 -0.309 -1.686 -0.123 0.135 0.549 0.052
0.055 -0.037 -0.007 -0.123 -1.794 0.002 0.052 0.605
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1163.20934 2156.25615 1302.84813 -17.86001 -207.70081 -227.64701
Hartree 1733.00865 2751.37677 2055.69930 -31.89695 -182.91542 -190.64355
E(xc) -215.74129 -215.46105 -215.62249 0.23604 -0.01889 0.01418
Local -3454.38910 -5475.88842 -3932.47419 49.75388 392.84183 416.78700
n-local -88.11855 -93.80073 -95.56192 -2.10779 -1.56578 -1.83420
augment 13.62444 15.33967 15.69905 0.51557 0.21979 0.42524
Kinetic 844.44341 858.14207 865.32443 1.26739 -0.94002 2.84207
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0189398 -3.0913957 -3.1435476 -0.0918619 -0.0792964 -0.0562802
in kB -0.4030731 -0.4127470 -0.4197101 -0.0122649 -0.0105872 -0.0075142
external PRESSURE = -0.4118434 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
-----------------------------------------------------------------------------------------------
-.105E+02 -.305E+02 0.498E+02 0.105E+02 0.315E+02 -.519E+02 0.189E-01 -.110E+01 0.214E+01 0.674E-03 0.173E-02 -.122E-02
0.170E+02 -.462E+01 0.143E+03 -.177E+02 0.219E+01 -.141E+03 0.722E+00 0.237E+01 -.214E+01 0.145E-02 -.635E-02 0.364E-02
-.655E+02 -.186E+03 0.874E+02 0.657E+02 0.186E+03 -.875E+02 -.148E+00 -.362E+00 0.160E+00 0.295E-02 -.704E-03 0.589E-02
0.847E+02 0.213E+03 -.719E+02 -.865E+02 -.218E+03 0.756E+02 0.186E+01 0.508E+01 -.373E+01 -.434E-02 -.412E-03 0.781E-03
-.233E+03 0.661E+02 0.237E+02 0.239E+03 -.682E+02 -.260E+02 -.588E+01 0.211E+01 0.236E+01 0.332E-02 0.462E-02 -.283E-02
0.221E+03 -.969E+02 -.335E+02 -.227E+03 0.989E+02 0.327E+02 0.624E+01 -.196E+01 0.786E+00 -.703E-05 -.146E-02 -.267E-02
0.178E+02 0.180E+02 0.814E+02 -.194E+02 -.204E+02 -.862E+02 0.159E+01 0.238E+01 0.481E+01 0.100E-02 -.877E-04 0.114E-02
-.129E+02 -.505E+02 0.619E+02 0.134E+02 0.534E+02 -.667E+02 -.548E+00 -.291E+01 0.483E+01 0.699E-03 0.370E-03 0.110E-02
-.299E+02 -.616E+02 -.318E+02 0.316E+02 0.643E+02 0.364E+02 -.173E+01 -.267E+01 -.470E+01 -.900E-04 -.883E-03 0.125E-02
-.360E+02 0.750E+02 -.157E+02 0.402E+02 -.786E+02 0.164E+02 -.420E+01 0.360E+01 -.702E+00 -.106E-02 -.132E-02 -.328E-04
0.350E+02 0.195E+02 -.708E+02 -.366E+02 -.177E+02 0.758E+02 0.162E+01 -.178E+01 -.503E+01 -.290E-03 0.579E-04 -.118E-03
0.616E+02 0.592E+02 0.217E+02 -.659E+02 -.619E+02 -.241E+02 0.430E+01 0.273E+01 0.241E+01 -.941E-03 0.368E-03 0.758E-03
-.417E+02 0.738E+02 -.708E+01 0.422E+02 -.793E+02 0.772E+01 -.513E+00 0.552E+01 -.639E+00 0.151E-02 0.569E-03 0.474E-03
-.478E+02 -.214E+01 0.656E+02 0.483E+02 0.336E+01 -.710E+02 -.492E+00 -.121E+01 0.542E+01 -.111E-03 0.210E-03 -.383E-03
-.801E+02 -.212E+02 -.313E+02 0.843E+02 0.237E+02 0.341E+02 -.426E+01 -.250E+01 -.272E+01 -.343E-03 0.190E-02 -.167E-02
0.763E+02 0.340E+02 -.118E+02 -.798E+02 -.384E+02 0.120E+02 0.345E+01 0.435E+01 -.228E+00 -.750E-04 0.207E-03 0.453E-03
0.445E+02 -.550E+02 -.532E+02 -.459E+02 0.586E+02 0.572E+02 0.150E+01 -.368E+01 -.403E+01 0.110E-03 0.608E-03 -.947E-03
0.456E+02 -.468E+02 0.501E+02 -.462E+02 0.494E+02 -.550E+02 0.654E+00 -.250E+01 0.493E+01 0.429E-03 -.144E-02 -.959E-03
0.763E+02 0.144E+03 0.207E+03 -.790E+02 -.143E+03 -.241E+03 0.269E+01 -.117E+01 0.340E+02 0.551E-02 -.956E-02 0.548E-02
-.142E+03 -.241E+02 -.209E+03 0.137E+03 0.337E+02 0.242E+03 0.491E+01 -.958E+01 -.330E+02 -.150E-02 -.100E-01 -.785E-02
0.256E+02 -.116E+03 -.231E+03 -.708E+01 0.121E+03 0.261E+03 -.186E+02 -.507E+01 -.299E+02 -.277E-02 -.422E-02 0.229E-02
-----------------------------------------------------------------------------------------------
0.677E+01 0.838E+01 0.250E+02 -.711E-13 0.711E-13 -.114E-12 -.678E+01 -.835E+01 -.250E+02 0.612E-02 -.259E-01 0.457E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24002 10.42866 10.27524 -0.000158 -0.058774 -0.018384
6.43858 11.40049 8.70148 -0.007835 -0.065281 0.009683
6.94653 12.64007 8.66472 0.045342 0.105402 0.026202
5.17679 7.93516 10.62610 0.010317 0.026292 0.002967
8.87339 9.77718 10.53939 0.026128 -0.004077 -0.005970
3.95790 11.56930 11.17331 -0.026030 0.004470 -0.015174
6.12741 10.93886 7.75778 -0.022386 -0.005993 -0.019632
7.05369 13.20313 7.73212 0.002507 -0.008779 -0.007211
7.28148 13.15534 9.57212 -0.018236 -0.014010 -0.024871
6.00996 7.22588 10.76373 -0.009007 0.009479 0.002526
4.85766 8.29830 11.61840 0.002466 -0.007583 -0.021763
4.33604 7.40405 10.15449 0.017069 0.005810 0.010347
8.96919 8.68610 10.66465 -0.006000 -0.012287 0.000375
8.95749 10.01772 9.46601 -0.001736 0.012411 -0.011813
9.70493 10.26563 11.06979 -0.008688 -0.011875 0.004730
3.27909 10.70042 11.21780 -0.000663 0.002908 0.001394
3.66741 12.28371 11.95726 0.010134 -0.011042 0.007627
3.83614 12.05899 10.19165 0.000496 0.011444 -0.002250
5.56905 9.00558 9.76434 0.012280 0.003332 0.023838
7.65065 10.24097 11.10220 -0.026148 0.004576 0.006323
5.30842 11.17979 11.40839 0.000145 0.013577 0.031055
-----------------------------------------------------------------------------------
total drift: -0.005760 0.004099 -0.003757
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5392354614 eV
energy without entropy= -116.5510901118 energy(sigma->0) = -116.54318701
d Force = 0.7612866E-04[-0.202E-04, 0.172E-03] d Energy = 0.8232516E-04-0.620E-05
d Force = 0.4513733E+00[ 0.453E+00, 0.450E+00] d Ewald = 0.4513738E+00-0.563E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 230( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1885202E-03 (-0.3257295E-02)
number of electron 53.9999944 magnetization -0.0000000
augmentation part 2.4834521 magnetization -0.0000000
free energy = -0.116539424708E+03 energy without entropy= -0.116551278784E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 230( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3395999E-04 (-0.5489477E-04)
number of electron 53.9999944 magnetization -0.0000000
augmentation part 2.4833471 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3796
1.3796
free energy = -0.116539458668E+03 energy without entropy= -0.116551312833E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 230( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4079457E-06 (-0.2227865E-05)
number of electron 53.9999944 magnetization -0.0000000
augmentation part 2.4833471 magnetization -0.0000000
free energy = -0.116539459076E+03 energy without entropy= -0.116551313531E+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 -93.7791 2 -58.4187 3 -58.8400 4 -59.5777 5 -59.5330
6 -59.5289 7 -41.8961 8 -42.0428 9 -42.0072 10 -41.8360
11 -41.8764 12 -41.8557 13 -41.7805 14 -41.8244 15 -41.7764
16 -41.7853 17 -41.7965 18 -41.8014 19 -80.3164 20 -80.2547
21 -80.2465
E-fermi : -6.0486 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 -25.4498 1.00000
2 -24.7940 1.00000
3 -24.7658 1.00000
4 -18.7859 1.00000
5 -17.1328 1.00000
6 -16.7087 1.00000
7 -16.4207 1.00000
8 -14.1566 1.00000
9 -12.9155 1.00000
10 -11.8437 1.00000
11 -11.5748 1.00000
12 -11.3828 1.00000
13 -10.8672 1.00000
14 -10.8124 1.00000
15 -10.6746 1.00000
16 -10.4967 1.00000
17 -10.4240 1.00000
18 -10.2321 1.00000
19 -9.6559 1.00000
20 -8.2796 1.00000
21 -7.7417 1.00000
22 -7.5229 1.00000
23 -6.9141 1.00000
24 -6.8060 1.00000
25 -6.7054 1.00002
26 -6.6076 1.00028
27 -6.2168 0.99970
28 -1.6171 -0.00000
29 -0.5430 0.00000
30 -0.1832 0.00000
31 -0.1530 0.00000
32 0.0458 0.00000
33 0.1019 0.00000
34 0.1073 0.00000
35 0.2388 0.00000
36 0.2931 0.00000
37 0.2958 0.00000
38 0.3622 0.00000
39 0.4559 0.00000
40 0.4596 0.00000
41 0.4655 0.00000
42 0.4788 0.00000
43 0.4992 0.00000
44 0.5193 0.00000
45 0.5524 0.00000
46 0.5895 0.00000
47 0.6492 0.00000
48 0.6696 0.00000
49 0.6920 0.00000
50 0.7122 0.00000
51 0.7468 0.00000
52 0.7913 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4498 1.00000
2 -24.7940 1.00000
3 -24.7658 1.00000
4 -18.7859 1.00000
5 -17.1328 1.00000
6 -16.7087 1.00000
7 -16.4207 1.00000
8 -14.1566 1.00000
9 -12.9155 1.00000
10 -11.8437 1.00000
11 -11.5748 1.00000
12 -11.3828 1.00000
13 -10.8672 1.00000
14 -10.8124 1.00000
15 -10.6746 1.00000
16 -10.4967 1.00000
17 -10.4240 1.00000
18 -10.2321 1.00000
19 -9.6559 1.00000
20 -8.2796 1.00000
21 -7.7417 1.00000
22 -7.5229 1.00000
23 -6.9141 1.00000
24 -6.8060 1.00000
25 -6.7054 1.00002
26 -6.6076 1.00028
27 -6.2168 0.99970
28 -1.6171 -0.00000
29 -0.5430 0.00000
30 -0.1832 0.00000
31 -0.1530 0.00000
32 0.0458 0.00000
33 0.1019 0.00000
34 0.1073 0.00000
35 0.2388 0.00000
36 0.2931 0.00000
37 0.2958 0.00000
38 0.3622 0.00000
39 0.4559 0.00000
40 0.4596 0.00000
41 0.4655 0.00000
42 0.4789 0.00000
43 0.4992 0.00000
44 0.5193 0.00000
45 0.5525 0.00000
46 0.5895 0.00000
47 0.6492 0.00000
48 0.6697 0.00000
49 0.6920 0.00000
50 0.7122 0.00000
51 0.7468 0.00000
52 0.7913 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.000 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.000 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.564 -5.961 -0.657 1.209 -0.126 0.282 -0.510 0.055
-5.961 3.261 0.486 -0.892 0.090 -0.192 0.346 -0.037
-0.657 0.486 5.191 0.607 0.021 -1.625 -0.309 -0.008
1.209 -0.892 0.607 5.394 0.251 -0.308 -1.687 -0.124
-0.126 0.090 0.021 0.251 5.567 -0.008 -0.124 -1.794
0.282 -0.192 -1.625 -0.308 -0.008 0.532 0.135 0.002
-0.510 0.346 -0.309 -1.687 -0.124 0.135 0.549 0.053
0.055 -0.037 -0.008 -0.124 -1.794 0.002 0.053 0.604
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
------------------------ 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 1162.42458 2156.16105 1303.18898 -18.25990 -207.62024 -227.20642
Hartree 1732.47306 2751.27482 2055.87894 -32.25300 -182.88331 -190.46843
E(xc) -215.73261 -215.45216 -215.61303 0.23565 -0.01868 0.01485
Local -3453.09811 -5475.71263 -3932.98060 50.49301 392.75088 416.21618
n-local -88.10526 -93.77588 -95.54065 -2.10631 -1.56948 -1.83004
augment 13.62465 15.33813 15.69712 0.51666 0.21956 0.42353
Kinetic 844.41289 858.08644 865.25088 1.27944 -0.94265 2.80658
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0566634 -3.1360774 -3.1742060 -0.0944612 -0.0639188 -0.0437563
in kB -0.4081097 -0.4187127 -0.4238034 -0.0126120 -0.0085341 -0.0058421
external PRESSURE = -0.4168753 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
-----------------------------------------------------------------------------------------------
-.105E+02 -.306E+02 0.498E+02 0.105E+02 0.316E+02 -.519E+02 0.186E-01 -.108E+01 0.215E+01 0.562E-03 -.217E-02 -.155E-02
0.170E+02 -.470E+01 0.143E+03 -.177E+02 0.228E+01 -.141E+03 0.725E+00 0.239E+01 -.215E+01 0.346E-02 0.376E-03 0.175E-03
-.654E+02 -.185E+03 0.874E+02 0.656E+02 0.186E+03 -.876E+02 -.155E+00 -.378E+00 0.143E+00 0.226E-02 -.114E-02 0.197E-02
0.846E+02 0.213E+03 -.718E+02 -.865E+02 -.218E+03 0.756E+02 0.186E+01 0.508E+01 -.373E+01 -.282E-02 -.541E-03 -.200E-02
-.233E+03 0.661E+02 0.236E+02 0.238E+03 -.682E+02 -.259E+02 -.588E+01 0.211E+01 0.235E+01 0.330E-02 0.235E-02 -.289E-02
0.221E+03 -.969E+02 -.336E+02 -.227E+03 0.989E+02 0.328E+02 0.624E+01 -.196E+01 0.787E+00 -.200E-02 -.181E-02 -.301E-02
0.178E+02 0.180E+02 0.813E+02 -.194E+02 -.203E+02 -.862E+02 0.160E+01 0.238E+01 0.481E+01 0.639E-03 -.474E-03 -.180E-03
-.129E+02 -.504E+02 0.619E+02 0.134E+02 0.533E+02 -.667E+02 -.545E+00 -.290E+01 0.483E+01 0.668E-03 0.426E-03 0.777E-03
-.299E+02 -.617E+02 -.318E+02 0.316E+02 0.643E+02 0.365E+02 -.174E+01 -.267E+01 -.471E+01 0.418E-03 -.115E-03 0.970E-03
-.361E+02 0.750E+02 -.157E+02 0.403E+02 -.785E+02 0.164E+02 -.421E+01 0.360E+01 -.703E+00 -.785E-03 -.107E-02 -.380E-03
0.350E+02 0.195E+02 -.708E+02 -.367E+02 -.178E+02 0.758E+02 0.163E+01 -.178E+01 -.504E+01 -.232E-03 -.245E-03 -.278E-03
0.616E+02 0.592E+02 0.217E+02 -.659E+02 -.620E+02 -.241E+02 0.430E+01 0.273E+01 0.242E+01 -.575E-03 0.314E-03 0.333E-03
-.416E+02 0.738E+02 -.698E+01 0.421E+02 -.793E+02 0.761E+01 -.502E+00 0.552E+01 -.629E+00 0.132E-02 0.330E-03 0.229E-03
-.478E+02 -.221E+01 0.655E+02 0.483E+02 0.345E+01 -.710E+02 -.493E+00 -.122E+01 0.542E+01 0.211E-03 -.192E-03 -.244E-03
-.800E+02 -.211E+02 -.314E+02 0.843E+02 0.236E+02 0.341E+02 -.426E+01 -.249E+01 -.272E+01 0.122E-03 0.141E-02 -.140E-02
0.763E+02 0.340E+02 -.117E+02 -.797E+02 -.384E+02 0.119E+02 0.344E+01 0.435E+01 -.220E+00 -.320E-03 -.233E-03 0.221E-03
0.445E+02 -.549E+02 -.533E+02 -.460E+02 0.585E+02 0.573E+02 0.150E+01 -.367E+01 -.404E+01 -.323E-03 0.625E-03 -.723E-03
0.456E+02 -.469E+02 0.500E+02 -.462E+02 0.494E+02 -.549E+02 0.655E+00 -.251E+01 0.493E+01 -.757E-05 -.119E-02 -.950E-03
0.765E+02 0.144E+03 0.207E+03 -.792E+02 -.143E+03 -.241E+03 0.273E+01 -.117E+01 0.340E+02 0.115E-02 -.136E-01 -.185E-02
-.142E+03 -.243E+02 -.208E+03 0.137E+03 0.339E+02 0.242E+03 0.489E+01 -.961E+01 -.330E+02 0.627E-02 -.114E-01 -.869E-02
0.256E+02 -.116E+03 -.231E+03 -.706E+01 0.121E+03 0.261E+03 -.186E+02 -.506E+01 -.299E+02 -.282E-02 -.899E-02 -.613E-02
-----------------------------------------------------------------------------------------------
0.677E+01 0.838E+01 0.251E+02 0.995E-13 0.426E-13 -.114E-12 -.679E+01 -.834E+01 -.251E+02 0.105E-01 -.374E-01 -.256E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24015 10.42901 10.27501 -0.004832 -0.052511 -0.004913
6.43802 11.40038 8.70124 0.002935 -0.033812 -0.001755
6.94621 12.64055 8.66412 0.028069 0.070329 -0.005651
5.17742 7.93519 10.62637 0.011756 0.034978 -0.009715
8.87356 9.77637 10.53976 0.006302 -0.001416 -0.004785
3.95788 11.56977 11.17369 -0.025076 -0.001232 -0.008434
6.12643 10.93891 7.75732 -0.019477 -0.003103 -0.011600
7.05306 13.20275 7.73041 0.000982 -0.013862 0.007813
7.28137 13.15582 9.57067 -0.012623 -0.005306 -0.009883
6.01126 7.22715 10.76419 -0.003751 0.004424 0.003797
4.85738 8.29778 11.61828 0.000885 -0.003409 -0.015703
4.33762 7.40332 10.15416 0.015258 0.004454 0.009487
8.96738 8.68478 10.66330 -0.006948 -0.006836 0.001337
8.95805 10.01840 9.46663 0.000433 0.012136 -0.007220
9.70544 10.26281 11.07148 -0.010866 -0.011902 0.004091
3.27937 10.70016 11.21667 0.004591 0.011481 0.001182
3.66717 12.28276 11.95911 0.010069 -0.014895 0.002723
3.83588 12.06111 10.19283 0.002373 0.010483 -0.000376
5.56898 9.00629 9.76453 0.006591 -0.011501 0.027983
7.65047 10.24161 11.10262 -0.004269 -0.003245 -0.001579
5.30872 11.18041 11.40858 -0.002401 0.014747 0.023202
-----------------------------------------------------------------------------------
total drift: -0.005022 0.001722 -0.004280
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5394590758 eV
energy without entropy= -116.5513135311 energy(sigma->0) = -116.54341056
d Force = 0.2155120E-03[ 0.169E-03, 0.262E-03] d Energy = 0.2236144E-03-0.810E-05
d Force = 0.5389875E+00[ 0.540E+00, 0.538E+00] d Ewald = 0.5389878E+00-0.269E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000224 1 .order -0.000216 -0.000262 -0.000169
(g-gl).g = 0.142E-02 g.g = 0.153E-02 gl.gl = 0.117E-02
g(Force) = 0.153E-02 g(Stress)= 0.000E+00 ortho =-0.717E-04
gamma = 1.21017
trial = 0.18184
opt step = 0.51303 (harmonic = 0.51303) maximal distance =0.00597963
next E = -116.539605 (d E = -0.00037)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 231( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2536707E-04 (-0.1084936E-01)
number of electron 53.9999943 magnetization -0.0000000
augmentation part 2.4826493 magnetization -0.0000000
free energy = -0.116539484035E+03 energy without entropy= -0.116551339588E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 231( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1183473E-03 (-0.1831288E-03)
number of electron 53.9999943 magnetization -0.0000000
augmentation part 2.4824773 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3510
1.3510
free energy = -0.116539602382E+03 energy without entropy= -0.116551459834E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 231( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.3787704E-05 (-0.6600462E-05)
number of electron 53.9999943 magnetization -0.0000000
augmentation part 2.4824773 magnetization -0.0000000
free energy = -0.116539598594E+03 energy without entropy= -0.116551456824E+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 -93.7759 2 -58.4209 3 -58.8423 4 -59.5773 5 -59.5360
6 -59.5282 7 -41.8940 8 -42.0368 9 -42.0189 10 -41.8422
11 -41.8816 12 -41.8577 13 -41.7825 14 -41.8245 15 -41.7802
16 -41.7791 17 -41.7931 18 -41.7993 19 -80.3165 20 -80.2518
21 -80.2401
E-fermi : -6.0483 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 -25.4429 1.00000
2 -24.7868 1.00000
3 -24.7564 1.00000
4 -18.7805 1.00000
5 -17.1309 1.00000
6 -16.7119 1.00000
7 -16.4183 1.00000
8 -14.1580 1.00000
9 -12.9116 1.00000
10 -11.8413 1.00000
11 -11.5685 1.00000
12 -11.3803 1.00000
13 -10.8639 1.00000
14 -10.8099 1.00000
15 -10.6714 1.00000
16 -10.4944 1.00000
17 -10.4210 1.00000
18 -10.2263 1.00000
19 -9.6545 1.00000
20 -8.2826 1.00000
21 -7.7443 1.00000
22 -7.5251 1.00000
23 -6.9110 1.00000
24 -6.8070 1.00000
25 -6.7055 1.00002
26 -6.6066 1.00029
27 -6.2164 0.99970
28 -1.6230 -0.00000
29 -0.5443 0.00000
30 -0.1845 0.00000
31 -0.1547 0.00000
32 0.0442 0.00000
33 0.1037 0.00000
34 0.1063 0.00000
35 0.2395 0.00000
36 0.2937 0.00000
37 0.2961 0.00000
38 0.3600 0.00000
39 0.4590 0.00000
40 0.4607 0.00000
41 0.4662 0.00000
42 0.4785 0.00000
43 0.4984 0.00000
44 0.5186 0.00000
45 0.5546 0.00000
46 0.5905 0.00000
47 0.6500 0.00000
48 0.6684 0.00000
49 0.6935 0.00000
50 0.7131 0.00000
51 0.7501 0.00000
52 0.7924 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4429 1.00000
2 -24.7868 1.00000
3 -24.7564 1.00000
4 -18.7805 1.00000
5 -17.1309 1.00000
6 -16.7119 1.00000
7 -16.4183 1.00000
8 -14.1580 1.00000
9 -12.9116 1.00000
10 -11.8413 1.00000
11 -11.5685 1.00000
12 -11.3803 1.00000
13 -10.8639 1.00000
14 -10.8099 1.00000
15 -10.6714 1.00000
16 -10.4944 1.00000
17 -10.4210 1.00000
18 -10.2263 1.00000
19 -9.6545 1.00000
20 -8.2826 1.00000
21 -7.7443 1.00000
22 -7.5251 1.00000
23 -6.9110 1.00000
24 -6.8070 1.00000
25 -6.7055 1.00002
26 -6.6066 1.00029
27 -6.2164 0.99970
28 -1.6230 -0.00000
29 -0.5443 0.00000
30 -0.1845 0.00000
31 -0.1547 0.00000
32 0.0442 0.00000
33 0.1037 0.00000
34 0.1063 0.00000
35 0.2395 0.00000
36 0.2937 0.00000
37 0.2961 0.00000
38 0.3600 0.00000
39 0.4590 0.00000
40 0.4607 0.00000
41 0.4662 0.00000
42 0.4785 0.00000
43 0.4984 0.00000
44 0.5186 0.00000
45 0.5546 0.00000
46 0.5905 0.00000
47 0.6500 0.00000
48 0.6684 0.00000
49 0.6935 0.00000
50 0.7131 0.00000
51 0.7501 0.00000
52 0.7924 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.000
27.406 38.251 -0.006 0.011 -0.000 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
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pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.000
27.406 38.251 -0.006 0.011 -0.000 -0.011 0.021 -0.001
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0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
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total augmentation occupancy for first ion, spin component: 1
11.567 -5.962 -0.664 1.202 -0.127 0.285 -0.508 0.056
-5.962 3.262 0.490 -0.888 0.091 -0.194 0.344 -0.037
-0.664 0.490 5.196 0.605 0.027 -1.626 -0.308 -0.010
1.202 -0.888 0.605 5.397 0.256 -0.308 -1.688 -0.126
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total augmentation occupancy for first ion, spin component: 2
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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 1160.99354 2155.98597 1303.80776 -18.98646 -207.47393 -226.40385
Hartree 1731.48944 2751.09086 2056.19706 -32.90076 -182.82354 -190.14510
E(xc) -215.71722 -215.43641 -215.59621 0.23484 -0.01826 0.01619
Local -3450.73567 -5475.39145 -3933.88362 51.83621 392.58230 415.17107
n-local -88.08118 -93.72798 -95.49822 -2.10348 -1.57730 -1.82042
augment 13.62515 15.33529 15.69385 0.51862 0.21910 0.42047
Kinetic 844.35792 857.98186 865.12313 1.30040 -0.94993 2.74258
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1238820 -3.2177143 -3.2121141 -0.1006139 -0.0415528 -0.0190647
in kB -0.4170844 -0.4296124 -0.4288647 -0.0134334 -0.0055479 -0.0025454
external PRESSURE = -0.4251872 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 -.307E+02 0.498E+02 0.106E+02 0.317E+02 -.520E+02 0.209E-01 -.105E+01 0.218E+01 0.140E-02 -.346E-02 -.257E-02
0.169E+02 -.481E+01 0.143E+03 -.177E+02 0.243E+01 -.141E+03 0.733E+00 0.241E+01 -.216E+01 0.699E-02 -.426E-04 0.580E-03
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0.845E+02 0.213E+03 -.718E+02 -.863E+02 -.218E+03 0.755E+02 0.185E+01 0.509E+01 -.374E+01 -.599E-02 -.215E-02 -.304E-02
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0.221E+03 -.968E+02 -.336E+02 -.227E+03 0.988E+02 0.328E+02 0.623E+01 -.196E+01 0.789E+00 -.263E-02 -.408E-02 -.585E-02
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0.615E+02 0.593E+02 0.218E+02 -.658E+02 -.621E+02 -.242E+02 0.429E+01 0.274E+01 0.242E+01 -.106E-02 0.550E-03 0.689E-03
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0.763E+02 0.341E+02 -.115E+02 -.797E+02 -.384E+02 0.117E+02 0.343E+01 0.435E+01 -.206E+00 -.632E-03 -.706E-03 0.284E-03
0.445E+02 -.547E+02 -.534E+02 -.460E+02 0.583E+02 0.575E+02 0.150E+01 -.365E+01 -.404E+01 -.569E-03 0.120E-02 -.127E-02
0.455E+02 -.471E+02 0.499E+02 -.462E+02 0.496E+02 -.548E+02 0.657E+00 -.252E+01 0.492E+01 0.378E-04 -.223E-02 -.197E-02
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-.142E+03 -.245E+02 -.208E+03 0.138E+03 0.342E+02 0.241E+03 0.485E+01 -.966E+01 -.330E+02 0.104E-01 -.221E-01 -.165E-01
0.256E+02 -.116E+03 -.231E+03 -.703E+01 0.121E+03 0.261E+03 -.186E+02 -.506E+01 -.299E+02 -.423E-02 -.181E-01 -.109E-01
-----------------------------------------------------------------------------------------------
0.678E+01 0.840E+01 0.252E+02 -.426E-13 -.568E-13 0.114E-12 -.681E+01 -.833E+01 -.251E+02 0.226E-01 -.758E-01 -.458E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24038 10.42966 10.27458 -0.013140 -0.040286 0.021078
6.43698 11.40017 8.70080 0.026540 0.025812 -0.019395
6.94562 12.64142 8.66304 -0.002528 0.005099 -0.064554
5.17856 7.93524 10.62687 0.013233 0.051837 -0.034269
8.87389 9.77490 10.54044 -0.029789 0.003975 -0.003392
3.95783 11.57062 11.17440 -0.024613 -0.011579 0.003364
6.12464 10.93899 7.75648 -0.014222 0.001851 0.002876
7.05190 13.20206 7.72731 -0.001481 -0.023143 0.036051
7.28118 13.15671 9.56802 -0.001699 0.011536 0.018984
6.01362 7.22947 10.76503 0.005795 -0.004834 0.006067
4.85688 8.29683 11.61806 -0.001999 0.004520 -0.003932
4.34051 7.40199 10.15355 0.011731 0.001959 0.007684
8.96409 8.68237 10.66084 -0.008605 0.004368 0.003160
8.95908 10.01965 9.46777 0.004382 0.011708 0.001648
9.70636 10.25766 11.07456 -0.014950 -0.011587 0.002919
3.27989 10.69970 11.21461 0.013834 0.026873 0.001165
3.66673 12.28102 11.96248 0.009957 -0.022035 -0.006345
3.83541 12.06497 10.19497 0.005583 0.008298 0.003098
5.56883 9.00758 9.76488 -0.003974 -0.039605 0.034788
7.65014 10.24277 11.10337 0.037059 -0.019156 -0.018884
5.30927 11.18154 11.40893 -0.011115 0.014389 0.007889
-----------------------------------------------------------------------------------
total drift: -0.005358 -0.001562 -0.010121
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5395985945 eV
energy without entropy= -116.5514568238 energy(sigma->0) = -116.54355134
d Force = 0.1356119E-03[-0.368E-04, 0.308E-03] d Energy = 0.1395187E-03-0.391E-05
d Force = 0.9873179E+00[ 0.991E+00, 0.984E+00] d Ewald = 0.9873195E+00-0.156E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 232( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1894409E-03 (-0.3862036E-02)
number of electron 53.9999943 magnetization -0.0000000
augmentation part 2.4824800 magnetization 0.0000000
free energy = -0.116539791823E+03 energy without entropy= -0.116551659290E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 232( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3937596E-04 (-0.6089561E-04)
number of electron 53.9999943 magnetization -0.0000000
augmentation part 2.4825686 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3215
1.3215
free energy = -0.116539831199E+03 energy without entropy= -0.116551697700E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 232( 3) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.6178916E-06 (-0.2830790E-05)
number of electron 53.9999943 magnetization -0.0000000
augmentation part 2.4825686 magnetization -0.0000000
free energy = -0.116539830581E+03 energy without entropy= -0.116551695450E+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 -93.7775 2 -58.4213 3 -58.8402 4 -59.5779 5 -59.5363
6 -59.5260 7 -41.8912 8 -42.0431 9 -42.0165 10 -41.8400
11 -41.8819 12 -41.8579 13 -41.7814 14 -41.8248 15 -41.7807
16 -41.7819 17 -41.7920 18 -41.7971 19 -80.3220 20 -80.2506
21 -80.2378
E-fermi : -6.0483 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 -25.4442 1.00000
2 -24.7931 1.00000
3 -24.7537 1.00000
4 -18.7778 1.00000
5 -17.1301 1.00000
6 -16.7124 1.00000
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19 -9.6526 1.00000
20 -8.2830 1.00000
21 -7.7441 1.00000
22 -7.5247 1.00000
23 -6.9088 1.00000
24 -6.8064 1.00000
25 -6.7049 1.00002
26 -6.6055 1.00029
27 -6.2164 0.99969
28 -1.6234 -0.00000
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49 0.6939 0.00000
50 0.7129 0.00000
51 0.7481 0.00000
52 0.7911 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 -24.7931 1.00000
3 -24.7537 1.00000
4 -18.7778 1.00000
5 -17.1301 1.00000
6 -16.7124 1.00000
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18 -10.2239 1.00000
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25 -6.7049 1.00002
26 -6.6055 1.00029
27 -6.2164 0.99969
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50 0.7129 0.00000
51 0.7481 0.00000
52 0.7911 0.00000
--------------------------------------------------------------------------------------------------------
soft 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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27.406 38.251 -0.006 0.011 -0.000 -0.011 0.021 -0.001
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pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.000
27.406 38.251 -0.006 0.011 -0.000 -0.011 0.021 -0.001
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total augmentation occupancy for first ion, spin component: 1
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-0.671 0.493 5.199 0.607 0.031 -1.628 -0.309 -0.012
1.197 -0.885 0.607 5.392 0.258 -0.308 -1.686 -0.127
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0.287 -0.195 -1.628 -0.308 -0.012 0.534 0.135 0.004
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total augmentation occupancy for first ion, spin component: 2
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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 1160.33334 2156.18825 1303.93421 -19.25196 -207.57189 -226.19543
Hartree 1731.03349 2751.05952 2056.29976 -33.24731 -182.83785 -190.02587
E(xc) -215.71603 -215.43483 -215.59408 0.23468 -0.01888 0.01635
Local -3449.64927 -5475.53467 -3934.10819 52.46643 392.67313 414.85248
n-local -88.08942 -93.72361 -95.51027 -2.10051 -1.56761 -1.81374
augment 13.62654 15.33416 15.69506 0.51864 0.21813 0.41923
Kinetic 844.36797 857.95028 865.10643 1.29505 -0.94768 2.71578
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1492349 -3.2167424 -3.2329239 -0.0849813 -0.0526534 -0.0311984
in kB -0.4204694 -0.4294826 -0.4316431 -0.0113463 -0.0070300 -0.0041655
external PRESSURE = -0.4271984 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 -.308E+02 0.498E+02 0.106E+02 0.318E+02 -.520E+02 0.269E-01 -.102E+01 0.218E+01 0.408E-03 -.578E-02 -.154E-02
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-.232E+03 0.663E+02 0.234E+02 0.238E+03 -.685E+02 -.257E+02 -.588E+01 0.212E+01 0.234E+01 0.226E-02 0.260E-02 -.239E-02
0.221E+03 -.968E+02 -.336E+02 -.227E+03 0.987E+02 0.328E+02 0.624E+01 -.196E+01 0.787E+00 -.178E-02 -.279E-02 -.453E-02
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-.413E+02 0.739E+02 -.669E+01 0.418E+02 -.794E+02 0.730E+01 -.474E+00 0.552E+01 -.604E+00 0.112E-02 0.445E-03 0.317E-03
-.479E+02 -.244E+01 0.654E+02 0.484E+02 0.370E+01 -.708E+02 -.497E+00 -.124E+01 0.541E+01 -.648E-05 -.395E-03 -.475E-04
-.800E+02 -.207E+02 -.316E+02 0.843E+02 0.232E+02 0.344E+02 -.427E+01 -.246E+01 -.274E+01 -.140E-03 0.160E-02 -.152E-02
0.762E+02 0.341E+02 -.114E+02 -.797E+02 -.384E+02 0.116E+02 0.343E+01 0.436E+01 -.199E+00 -.517E-03 -.979E-03 -.438E-05
0.445E+02 -.546E+02 -.535E+02 -.460E+02 0.582E+02 0.576E+02 0.150E+01 -.364E+01 -.405E+01 -.526E-03 0.763E-03 -.797E-03
0.455E+02 -.472E+02 0.498E+02 -.461E+02 0.497E+02 -.547E+02 0.656E+00 -.253E+01 0.491E+01 -.121E-03 -.167E-02 -.108E-02
0.769E+02 0.144E+03 0.207E+03 -.797E+02 -.143E+03 -.241E+03 0.282E+01 -.118E+01 0.340E+02 0.614E-03 -.101E-01 -.120E-01
-.142E+03 -.248E+02 -.208E+03 0.138E+03 0.345E+02 0.241E+03 0.484E+01 -.972E+01 -.330E+02 -.412E-02 -.115E-01 -.485E-02
0.255E+02 -.116E+03 -.231E+03 -.693E+01 0.121E+03 0.260E+03 -.186E+02 -.510E+01 -.299E+02 -.203E-02 -.175E-01 -.892E-02
-----------------------------------------------------------------------------------------------
0.678E+01 0.846E+01 0.251E+02 -.142E-13 -.711E-13 -.171E-12 -.679E+01 -.841E+01 -.251E+02 -.327E-03 -.456E-01 -.324E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24036 10.42955 10.27459 -0.009958 -0.012816 0.029134
6.43672 11.40036 8.70032 0.025788 0.031178 -0.021455
6.94525 12.64197 8.66165 -0.008995 -0.023408 -0.036136
5.17937 7.93589 10.62674 0.010419 0.024519 -0.023379
8.87372 9.77412 10.54079 -0.028112 -0.000158 -0.006390
3.95751 11.57097 11.17483 -0.007994 -0.005256 0.002625
6.12346 10.93905 7.75603 -0.010367 0.004215 0.010182
7.05123 13.20140 7.72598 -0.000040 -0.010217 0.019185
7.28105 13.15735 9.56675 -0.002284 0.010654 0.012260
6.01503 7.23073 10.76558 0.004517 -0.003755 0.005878
4.85657 8.29635 11.61789 -0.002761 0.008468 -0.000877
4.34229 7.40126 10.15330 0.010042 0.001456 0.005761
8.96212 8.68106 10.65948 -0.009073 0.009429 0.002032
8.95972 10.02049 9.46843 0.006417 0.010315 0.005173
9.70671 10.25461 11.07634 -0.017635 -0.013036 0.000380
3.28035 10.69976 11.21345 0.008522 0.020947 0.000718
3.66660 12.27978 11.96431 0.005873 -0.021109 -0.006392
3.83521 12.06726 10.19622 0.005930 0.005531 0.006621
5.56871 9.00784 9.76549 -0.000560 -0.026211 0.017332
7.65040 10.24320 11.10357 0.028277 -0.018537 -0.019857
5.30944 11.18235 11.40922 -0.008006 0.007792 -0.002794
-----------------------------------------------------------------------------------
total drift: -0.004951 0.000972 -0.005233
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5398305811 eV
energy without entropy= -116.5516954501 energy(sigma->0) = -116.54378554
d Force = 0.2234508E-03[ 0.176E-03, 0.270E-03] d Energy = 0.2319866E-03-0.854E-05
d Force = 0.3314584E+00[ 0.333E+00, 0.330E+00] d Ewald = 0.3314585E+00-0.957E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000232 1 .order -0.000223 -0.000270 -0.000176
(g-gl).g = 0.115E-02 g.g = 0.117E-02 gl.gl = 0.153E-02
g(Force) = 0.117E-02 g(Stress)= 0.000E+00 ortho =-0.111E-03
gamma = 0.75585
trial = 0.24808
opt step = 0.71435 (harmonic = 0.71435) maximal distance =0.00657932
next E = -116.539988 (d E = -0.00039)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 233( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1852615E-04 (-0.1377319E-01)
number of electron 53.9999944 magnetization -0.0000000
augmentation part 2.4824742 magnetization -0.0000000
free energy = -0.116539849725E+03 energy without entropy= -0.116551734039E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 233( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1449716E-03 (-0.2208290E-03)
number of electron 53.9999944 magnetization -0.0000000
augmentation part 2.4826731 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3020
1.3020
free energy = -0.116539994697E+03 energy without entropy= -0.116551877718E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 233( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.6495644E-05 (-0.9952109E-05)
number of electron 53.9999944 magnetization -0.0000000
augmentation part 2.4826731 magnetization 0.0000000
free energy = -0.116539988201E+03 energy without entropy= -0.116551867445E+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 -93.7811 2 -58.4236 3 -58.8385 4 -59.5779 5 -59.5376
6 -59.5245 7 -41.8868 8 -42.0565 9 -42.0106 10 -41.8363
11 -41.8817 12 -41.8552 13 -41.7800 14 -41.8220 15 -41.7794
16 -41.7874 17 -41.7932 18 -41.7940 19 -80.3323 20 -80.2508
21 -80.2326
E-fermi : -6.0493 XC(G=0): -0.2603 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4480 1.00000
2 -24.8056 1.00000
3 -24.7487 1.00000
4 -18.7734 1.00000
5 -17.1293 1.00000
6 -16.7134 1.00000
7 -16.4148 1.00000
8 -14.1569 1.00000
9 -12.9109 1.00000
10 -11.8538 1.00000
11 -11.5649 1.00000
12 -11.3785 1.00000
13 -10.8666 1.00000
14 -10.8150 1.00000
15 -10.6698 1.00000
16 -10.4964 1.00000
17 -10.4239 1.00000
18 -10.2203 1.00000
19 -9.6498 1.00000
20 -8.2846 1.00000
21 -7.7442 1.00000
22 -7.5250 1.00000
23 -6.9058 1.00000
24 -6.8063 1.00000
25 -6.7047 1.00002
26 -6.6042 1.00031
27 -6.2174 0.99967
28 -1.6250 -0.00000
29 -0.5443 0.00000
30 -0.1834 0.00000
31 -0.1540 0.00000
32 0.0432 0.00000
33 0.1027 0.00000
34 0.1071 0.00000
35 0.2369 0.00000
36 0.2919 0.00000
37 0.2925 0.00000
38 0.3600 0.00000
39 0.4593 0.00000
40 0.4623 0.00000
41 0.4640 0.00000
42 0.4763 0.00000
43 0.4995 0.00000
44 0.5167 0.00000
45 0.5468 0.00000
46 0.5881 0.00000
47 0.6419 0.00000
48 0.6602 0.00000
49 0.6903 0.00000
50 0.7119 0.00000
51 0.7443 0.00000
52 0.7893 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 -24.8056 1.00000
3 -24.7487 1.00000
4 -18.7734 1.00000
5 -17.1293 1.00000
6 -16.7134 1.00000
7 -16.4148 1.00000
8 -14.1569 1.00000
9 -12.9109 1.00000
10 -11.8538 1.00000
11 -11.5649 1.00000
12 -11.3785 1.00000
13 -10.8666 1.00000
14 -10.8150 1.00000
15 -10.6698 1.00000
16 -10.4964 1.00000
17 -10.4239 1.00000
18 -10.2203 1.00000
19 -9.6498 1.00000
20 -8.2846 1.00000
21 -7.7442 1.00000
22 -7.5250 1.00000
23 -6.9058 1.00000
24 -6.8063 1.00000
25 -6.7047 1.00002
26 -6.6042 1.00031
27 -6.2174 0.99967
28 -1.6250 -0.00000
29 -0.5443 0.00000
30 -0.1834 0.00000
31 -0.1540 0.00000
32 0.0432 0.00000
33 0.1027 0.00000
34 0.1071 0.00000
35 0.2369 0.00000
36 0.2919 0.00000
37 0.2925 0.00000
38 0.3600 0.00000
39 0.4593 0.00000
40 0.4623 0.00000
41 0.4640 0.00000
42 0.4763 0.00000
43 0.4995 0.00000
44 0.5167 0.00000
45 0.5468 0.00000
46 0.5881 0.00000
47 0.6419 0.00000
48 0.6602 0.00000
49 0.6903 0.00000
50 0.7119 0.00000
51 0.7443 0.00000
52 0.7893 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.000
27.406 38.252 -0.006 0.011 -0.000 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.000 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.000
27.406 38.252 -0.006 0.011 -0.000 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.000 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.551 -5.954 -0.683 1.189 -0.132 0.292 -0.502 0.058
-5.954 3.257 0.501 -0.879 0.094 -0.198 0.341 -0.039
-0.683 0.501 5.203 0.609 0.039 -1.630 -0.309 -0.015
1.189 -0.879 0.609 5.381 0.263 -0.309 -1.682 -0.129
-0.132 0.094 0.039 0.263 5.552 -0.015 -0.128 -1.788
0.292 -0.198 -1.630 -0.309 -0.015 0.534 0.135 0.005
-0.502 0.341 -0.309 -1.682 -0.128 0.135 0.548 0.054
0.058 -0.039 -0.015 -0.129 -1.788 0.005 0.054 0.602
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
------------------------ 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 1159.08819 2156.56881 1304.16938 -19.75083 -207.75687 -225.80215
Hartree 1730.17431 2751.01103 2056.51213 -33.90806 -182.86472 -189.79611
E(xc) -215.71365 -215.43155 -215.58963 0.23428 -0.02007 0.01683
Local -3447.60062 -5475.80830 -3934.54791 53.66111 392.84261 414.24130
n-local -88.10721 -93.71079 -95.53807 -2.09450 -1.55341 -1.79977
augment 13.62930 15.33190 15.69762 0.51858 0.21607 0.41662
Kinetic 844.39242 857.89187 865.07991 1.28755 -0.94564 2.66431
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1931131 -3.2028819 -3.2724189 -0.0518777 -0.0820247 -0.0589665
in kB -0.4263278 -0.4276321 -0.4369163 -0.0069264 -0.0109515 -0.0078729
external PRESSURE = -0.4302920 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 -.310E+02 0.498E+02 0.106E+02 0.320E+02 -.519E+02 0.420E-01 -.966E+00 0.219E+01 -.921E-03 -.852E-02 -.109E-02
0.168E+02 -.473E+01 0.143E+03 -.175E+02 0.237E+01 -.141E+03 0.715E+00 0.240E+01 -.217E+01 0.681E-02 0.629E-03 0.672E-02
-.651E+02 -.185E+03 0.875E+02 0.653E+02 0.185E+03 -.876E+02 -.166E+00 -.448E+00 0.146E+00 0.705E-02 0.114E-02 0.139E-01
0.844E+02 0.214E+03 -.720E+02 -.863E+02 -.219E+03 0.758E+02 0.185E+01 0.508E+01 -.374E+01 -.703E-02 0.152E-02 -.634E-02
-.232E+03 0.665E+02 0.234E+02 0.238E+03 -.687E+02 -.257E+02 -.588E+01 0.212E+01 0.234E+01 0.250E-02 0.715E-02 -.428E-02
0.221E+03 -.966E+02 -.335E+02 -.227E+03 0.986E+02 0.328E+02 0.625E+01 -.194E+01 0.782E+00 -.122E-02 -.597E-02 -.864E-02
0.180E+02 0.179E+02 0.812E+02 -.196E+02 -.203E+02 -.860E+02 0.161E+01 0.237E+01 0.479E+01 0.625E-03 -.207E-02 -.666E-03
-.128E+02 -.502E+02 0.621E+02 0.133E+02 0.531E+02 -.670E+02 -.540E+00 -.288E+01 0.487E+01 0.151E-02 0.129E-02 0.202E-02
-.299E+02 -.616E+02 -.317E+02 0.317E+02 0.643E+02 0.364E+02 -.175E+01 -.268E+01 -.472E+01 0.339E-04 -.189E-02 0.941E-04
-.363E+02 0.748E+02 -.159E+02 0.405E+02 -.784E+02 0.166E+02 -.422E+01 0.358E+01 -.715E+00 -.298E-02 -.419E-03 -.167E-02
0.353E+02 0.197E+02 -.708E+02 -.369E+02 -.179E+02 0.758E+02 0.166E+01 -.176E+01 -.505E+01 -.257E-03 -.924E-04 -.235E-02
0.613E+02 0.596E+02 0.218E+02 -.656E+02 -.623E+02 -.243E+02 0.428E+01 0.276E+01 0.242E+01 -.493E-03 0.228E-02 0.398E-03
-.412E+02 0.739E+02 -.650E+01 0.416E+02 -.794E+02 0.709E+01 -.457E+00 0.551E+01 -.587E+00 0.179E-02 0.104E-02 0.640E-03
-.479E+02 -.261E+01 0.654E+02 0.484E+02 0.388E+01 -.708E+02 -.503E+00 -.126E+01 0.540E+01 -.325E-03 -.349E-03 -.505E-04
-.800E+02 -.204E+02 -.317E+02 0.843E+02 0.229E+02 0.345E+02 -.427E+01 -.244E+01 -.275E+01 -.581E-03 0.340E-02 -.275E-02
0.762E+02 0.342E+02 -.113E+02 -.797E+02 -.385E+02 0.114E+02 0.343E+01 0.437E+01 -.184E+00 -.641E-03 -.163E-02 -.124E-03
0.445E+02 -.544E+02 -.537E+02 -.460E+02 0.581E+02 0.577E+02 0.149E+01 -.363E+01 -.407E+01 -.694E-03 0.126E-02 -.161E-02
0.454E+02 -.473E+02 0.497E+02 -.461E+02 0.499E+02 -.546E+02 0.653E+00 -.254E+01 0.490E+01 -.568E-04 -.331E-02 -.181E-02
0.770E+02 0.144E+03 0.207E+03 -.798E+02 -.143E+03 -.241E+03 0.285E+01 -.123E+01 0.340E+02 -.486E-03 -.186E-01 -.220E-01
-.142E+03 -.253E+02 -.208E+03 0.138E+03 0.351E+02 0.241E+03 0.483E+01 -.981E+01 -.330E+02 -.997E-02 -.203E-01 -.868E-02
0.254E+02 -.116E+03 -.230E+03 -.675E+01 0.122E+03 0.260E+03 -.186E+02 -.516E+01 -.298E+02 -.476E-02 -.330E-01 -.159E-01
-----------------------------------------------------------------------------------------------
0.676E+01 0.864E+01 0.251E+02 -.284E-13 0.284E-13 -.114E-12 -.676E+01 -.857E+01 -.250E+02 -.101E-01 -.765E-01 -.541E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24031 10.42934 10.27461 -0.002681 0.037590 0.043272
6.43621 11.40071 8.69941 0.026756 0.041617 -0.024292
6.94456 12.64300 8.65905 -0.019222 -0.077276 0.015829
5.18088 7.93711 10.62650 0.004181 -0.029719 0.002334
8.87339 9.77265 10.54144 -0.025430 -0.007577 -0.009145
3.95690 11.57162 11.17566 0.021002 0.009082 -0.000110
6.12124 10.93918 7.75520 -0.002559 0.009259 0.024183
7.04996 13.20014 7.72349 0.002931 0.014751 -0.012765
7.28080 13.15855 9.56436 -0.003660 0.008664 -0.001244
6.01767 7.23308 10.76661 0.000775 -0.000204 0.005495
4.85599 8.29544 11.61757 -0.003542 0.016480 0.004459
4.34563 7.39988 10.15283 0.007011 0.001250 0.002602
8.95843 8.67860 10.65694 -0.009613 0.020282 0.000288
8.96091 10.02207 9.46967 0.010183 0.008590 0.011747
9.70736 10.24888 11.07969 -0.022660 -0.014192 -0.004216
3.28122 10.69987 11.21128 -0.002381 0.009818 0.000820
3.66636 12.27743 11.96775 -0.001505 -0.018784 -0.006541
3.83483 12.07155 10.19857 0.006525 0.000620 0.013697
5.56847 9.00833 9.76665 0.005931 -0.004142 -0.014660
7.65089 10.24401 11.10394 0.014531 -0.018499 -0.026011
5.30978 11.18387 11.40977 -0.006571 -0.007609 -0.025743
-----------------------------------------------------------------------------------
total drift: -0.007438 -0.006250 -0.005308
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5399882011 eV
energy without entropy= -116.5518674452 energy(sigma->0) = -116.54394795
d Force = 0.1516478E-03[-0.284E-04, 0.332E-03] d Energy = 0.1576200E-03-0.597E-05
d Force = 0.6294493E+00[ 0.634E+00, 0.625E+00] d Ewald = 0.6294500E+00-0.715E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 234( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1617481E-03 (-0.5258335E-02)
number of electron 53.9999944 magnetization -0.0000000
augmentation part 2.4830577 magnetization 0.0000000
free energy = -0.116540156445E+03 energy without entropy= -0.116552057559E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 234( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.4137532E-04 (-0.7860374E-04)
number of electron 53.9999944 magnetization -0.0000000
augmentation part 2.4832687 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4542
1.4542
free energy = -0.116540197820E+03 energy without entropy= -0.116552095767E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 234( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1933068E-05 (-0.4730116E-05)
number of electron 53.9999944 magnetization -0.0000000
augmentation part 2.4832687 magnetization 0.0000000
free energy = -0.116540195887E+03 energy without entropy= -0.116552092325E+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 -93.7850 2 -58.4189 3 -58.8341 4 -59.5782 5 -59.5365
6 -59.5254 7 -41.8842 8 -42.0477 9 -42.0036 10 -41.8368
11 -41.8794 12 -41.8585 13 -41.7799 14 -41.8228 15 -41.7774
16 -41.7894 17 -41.7955 18 -41.7955 19 -80.3370 20 -80.2525
21 -80.2356
E-fermi : -6.0515 XC(G=0): -0.2598 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4532 1.00000
2 -24.8124 1.00000
3 -24.7538 1.00000
4 -18.7783 1.00000
5 -17.1315 1.00000
6 -16.7144 1.00000
7 -16.4164 1.00000
8 -14.1491 1.00000
9 -12.9129 1.00000
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14 -10.8187 1.00000
15 -10.6714 1.00000
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18 -10.2233 1.00000
19 -9.6523 1.00000
20 -8.2786 1.00000
21 -7.7434 1.00000
22 -7.5252 1.00000
23 -6.9086 1.00000
24 -6.8046 1.00000
25 -6.7053 1.00002
26 -6.6038 1.00033
27 -6.2196 0.99965
28 -1.6135 -0.00000
29 -0.5439 0.00000
30 -0.1823 0.00000
31 -0.1528 0.00000
32 0.0445 0.00000
33 0.1040 0.00000
34 0.1056 0.00000
35 0.2374 0.00000
36 0.2909 0.00000
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42 0.4761 0.00000
43 0.5021 0.00000
44 0.5156 0.00000
45 0.5460 0.00000
46 0.5883 0.00000
47 0.6408 0.00000
48 0.6610 0.00000
49 0.6908 0.00000
50 0.7128 0.00000
51 0.7408 0.00000
52 0.7896 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 -24.8124 1.00000
3 -24.7538 1.00000
4 -18.7783 1.00000
5 -17.1315 1.00000
6 -16.7144 1.00000
7 -16.4164 1.00000
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9 -12.9129 1.00000
10 -11.8573 1.00000
11 -11.5685 1.00000
12 -11.3777 1.00000
13 -10.8688 1.00000
14 -10.8187 1.00000
15 -10.6714 1.00000
16 -10.4995 1.00000
17 -10.4263 1.00000
18 -10.2233 1.00000
19 -9.6523 1.00000
20 -8.2786 1.00000
21 -7.7434 1.00000
22 -7.5252 1.00000
23 -6.9086 1.00000
24 -6.8046 1.00000
25 -6.7053 1.00002
26 -6.6038 1.00033
27 -6.2196 0.99965
28 -1.6135 -0.00000
29 -0.5439 0.00000
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31 -0.1528 0.00000
32 0.0445 0.00000
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35 0.2374 0.00000
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37 0.2941 0.00000
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40 0.4622 0.00000
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43 0.5021 0.00000
44 0.5156 0.00000
45 0.5460 0.00000
46 0.5883 0.00000
47 0.6408 0.00000
48 0.6610 0.00000
49 0.6908 0.00000
50 0.7128 0.00000
51 0.7408 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.000
27.406 38.252 -0.006 0.011 -0.000 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.000 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.000
27.406 38.252 -0.006 0.011 -0.000 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.000 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.543 -5.949 -0.683 1.197 -0.135 0.291 -0.505 0.059
-5.949 3.255 0.500 -0.883 0.095 -0.198 0.342 -0.039
-0.683 0.500 5.199 0.615 0.035 -1.628 -0.311 -0.014
1.197 -0.883 0.615 5.373 0.260 -0.311 -1.679 -0.127
-0.135 0.095 0.035 0.260 5.552 -0.014 -0.128 -1.788
0.291 -0.198 -1.628 -0.311 -0.014 0.534 0.135 0.004
-0.505 0.342 -0.311 -1.679 -0.128 0.135 0.547 0.054
0.059 -0.039 -0.014 -0.127 -1.788 0.004 0.054 0.602
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
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-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
------------------------ 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 1158.87661 2157.11319 1304.01347 -20.45400 -207.78043 -225.84316
Hartree 1729.87295 2751.21566 2056.70123 -34.41113 -182.96778 -189.75324
E(xc) -215.72374 -215.44021 -215.59960 0.23458 -0.02086 0.01728
Local -3447.07417 -5476.44073 -3934.65202 54.87744 392.97310 414.22995
n-local -88.13175 -93.74009 -95.57316 -2.10952 -1.53511 -1.80270
augment 13.63073 15.33006 15.70121 0.52043 0.21455 0.41658
Kinetic 844.45737 857.93067 865.16978 1.31216 -0.95997 2.64823
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1478568 -3.0872908 -3.2949570 -0.0300398 -0.0765033 -0.0870653
in kB -0.4202854 -0.4121989 -0.4399254 -0.0040108 -0.0102143 -0.0116245
external PRESSURE = -0.4241366 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 -.310E+02 0.498E+02 0.107E+02 0.320E+02 -.519E+02 0.573E-01 -.962E+00 0.214E+01 -.814E-03 -.140E-02 0.280E-02
0.169E+02 -.436E+01 0.143E+03 -.176E+02 0.195E+01 -.141E+03 0.692E+00 0.236E+01 -.215E+01 -.795E-03 -.354E-02 0.603E-02
-.652E+02 -.185E+03 0.876E+02 0.654E+02 0.186E+03 -.877E+02 -.147E+00 -.407E+00 0.146E+00 0.164E-02 0.220E-02 0.647E-02
0.844E+02 0.214E+03 -.721E+02 -.862E+02 -.219E+03 0.758E+02 0.184E+01 0.508E+01 -.373E+01 -.443E-02 0.327E-03 0.374E-03
-.232E+03 0.667E+02 0.235E+02 0.238E+03 -.689E+02 -.258E+02 -.587E+01 0.213E+01 0.235E+01 -.687E-03 0.396E-02 0.146E-02
0.221E+03 -.966E+02 -.336E+02 -.227E+03 0.986E+02 0.328E+02 0.625E+01 -.195E+01 0.779E+00 0.544E-03 -.376E-02 -.197E-02
0.181E+02 0.180E+02 0.811E+02 -.197E+02 -.203E+02 -.859E+02 0.162E+01 0.237E+01 0.478E+01 0.191E-03 -.657E-03 0.475E-03
-.128E+02 -.502E+02 0.621E+02 0.133E+02 0.531E+02 -.670E+02 -.540E+00 -.287E+01 0.486E+01 0.199E-03 -.270E-04 0.175E-02
-.299E+02 -.616E+02 -.316E+02 0.317E+02 0.643E+02 0.363E+02 -.175E+01 -.268E+01 -.470E+01 -.633E-03 -.149E-02 0.127E-03
-.363E+02 0.748E+02 -.159E+02 0.406E+02 -.784E+02 0.167E+02 -.423E+01 0.358E+01 -.720E+00 -.158E-02 -.337E-03 -.444E-03
0.353E+02 0.197E+02 -.708E+02 -.370E+02 -.179E+02 0.758E+02 0.166E+01 -.176E+01 -.504E+01 -.514E-04 0.156E-03 -.877E-03
0.613E+02 0.596E+02 0.219E+02 -.655E+02 -.624E+02 -.243E+02 0.428E+01 0.277E+01 0.243E+01 -.571E-03 0.103E-02 0.505E-03
-.411E+02 0.740E+02 -.640E+01 0.415E+02 -.795E+02 0.697E+01 -.449E+00 0.552E+01 -.579E+00 0.812E-03 0.652E-03 0.973E-03
-.480E+02 -.273E+01 0.653E+02 0.485E+02 0.401E+01 -.707E+02 -.511E+00 -.127E+01 0.540E+01 -.445E-03 -.296E-03 0.446E-03
-.801E+02 -.203E+02 -.318E+02 0.843E+02 0.227E+02 0.346E+02 -.427E+01 -.242E+01 -.276E+01 -.830E-03 0.164E-02 -.102E-02
0.762E+02 0.342E+02 -.112E+02 -.797E+02 -.385E+02 0.113E+02 0.343E+01 0.437E+01 -.175E+00 0.113E-03 -.305E-03 0.382E-03
0.445E+02 -.543E+02 -.538E+02 -.460E+02 0.580E+02 0.579E+02 0.149E+01 -.362E+01 -.408E+01 0.769E-05 0.287E-03 -.864E-03
0.454E+02 -.474E+02 0.496E+02 -.461E+02 0.500E+02 -.545E+02 0.654E+00 -.256E+01 0.489E+01 0.519E-05 -.191E-02 -.478E-03
0.771E+02 0.144E+03 0.207E+03 -.799E+02 -.142E+03 -.241E+03 0.286E+01 -.127E+01 0.340E+02 -.185E-02 -.688E-02 -.143E-02
-.142E+03 -.255E+02 -.208E+03 0.137E+03 0.354E+02 0.241E+03 0.482E+01 -.986E+01 -.330E+02 -.843E-02 -.503E-02 0.724E-02
0.253E+02 -.116E+03 -.230E+03 -.669E+01 0.122E+03 0.260E+03 -.186E+02 -.520E+01 -.298E+02 -.377E-02 -.929E-02 0.608E-02
-----------------------------------------------------------------------------------------------
0.673E+01 0.867E+01 0.250E+02 0.128E-12 -.128E-12 0.114E-12 -.671E+01 -.864E+01 -.250E+02 -.214E-01 -.247E-01 0.280E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24024 10.42982 10.27533 0.007456 0.042928 0.009187
6.43635 11.40162 8.69846 -0.014901 -0.055395 0.006692
6.94383 12.64237 8.65771 0.023757 0.025505 0.017667
5.18188 7.93737 10.62639 -0.000663 -0.033162 0.022250
8.87277 9.77162 10.54168 -0.004256 -0.003621 -0.010659
3.95688 11.57216 11.17616 0.024500 0.004690 -0.003510
6.11984 10.93941 7.75509 0.000509 0.007916 0.022240
7.04923 13.19962 7.72175 0.001072 0.010147 -0.004642
7.28059 13.15943 9.56287 -0.009885 -0.005078 -0.019332
6.01931 7.23453 10.76734 0.005122 -0.004846 0.006563
4.85558 8.29515 11.61745 -0.001108 0.014589 -0.000258
4.34779 7.39906 10.15258 0.000235 -0.004488 -0.002258
8.95600 8.67742 10.65538 -0.009544 0.013179 -0.001485
8.96181 10.02319 9.47063 0.011667 0.006702 0.008750
9.70739 10.24513 11.08167 -0.025161 -0.015619 -0.007322
3.28171 10.70011 11.20996 -0.004823 0.005805 -0.000215
3.66619 12.27569 11.96976 -0.005321 -0.011000 0.000123
3.83471 12.07419 10.20024 0.006842 0.000554 0.012322
5.56842 9.00856 9.76711 0.012583 0.017664 -0.021259
7.65143 10.24421 11.10374 -0.011570 -0.011919 -0.017332
5.30987 11.18468 11.40968 -0.006511 -0.004550 -0.017521
-----------------------------------------------------------------------------------
total drift: -0.010058 0.001787 -0.005445
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5401958871 eV
energy without entropy= -116.5520923246 energy(sigma->0) = -116.54416137
d Force = 0.1879742E-03[ 0.438E-04, 0.332E-03] d Energy = 0.2076860E-03-0.197E-04
d Force =-0.1768929E+00[-0.175E+00,-0.178E+00] d Ewald =-0.1768931E+00 0.182E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000208 1 .order -0.000188 -0.000332 -0.000044
(g-gl).g = 0.983E-03 g.g = 0.102E-02 gl.gl = 0.117E-02
g(Force) = 0.102E-02 g(Stress)= 0.000E+00 ortho =-0.610E-04
gamma = 0.83731
trial = 0.34133
opt step = 0.39311 (harmonic = 0.39311) maximal distance =0.00304334
next E = -116.540179 (d E = -0.00019)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 235( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6139575E-05 (-0.1165426E-03)
number of electron 53.9999944 magnetization -0.0000000
augmentation part 2.4832658 magnetization 0.0000000
free energy = -0.116540203960E+03 energy without entropy= -0.116552103521E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 235( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1271110E-05 (-0.1397029E-05)
number of electron 53.9999944 magnetization -0.0000000
augmentation part 2.4832658 magnetization 0.0000000
free energy = -0.116540205231E+03 energy without entropy= -0.116552104014E+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 -93.7851 2 -58.4190 3 -58.8346 4 -59.5794 5 -59.5369
6 -59.5259 7 -41.8833 8 -42.0457 9 -42.0024 10 -41.8370
11 -41.8795 12 -41.8597 13 -41.7793 14 -41.8227 15 -41.7773
16 -41.7904 17 -41.7961 18 -41.7961 19 -80.3364 20 -80.2541
21 -80.2369
E-fermi : -6.0522 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 -25.4543 1.00000
2 -24.8134 1.00000
3 -24.7552 1.00000
4 -18.7792 1.00000
5 -17.1322 1.00000
6 -16.7148 1.00000
7 -16.4170 1.00000
8 -14.1482 1.00000
9 -12.9136 1.00000
10 -11.8580 1.00000
11 -11.5695 1.00000
12 -11.3779 1.00000
13 -10.8694 1.00000
14 -10.8195 1.00000
15 -10.6720 1.00000
16 -10.5002 1.00000
17 -10.4271 1.00000
18 -10.2243 1.00000
19 -9.6527 1.00000
20 -8.2779 1.00000
21 -7.7434 1.00000
22 -7.5256 1.00000
23 -6.9093 1.00000
24 -6.8047 1.00000
25 -6.7057 1.00002
26 -6.6042 1.00034
27 -6.2203 0.99964
28 -1.6120 -0.00000
29 -0.5437 0.00000
30 -0.1820 0.00000
31 -0.1514 0.00000
32 0.0452 0.00000
33 0.1046 0.00000
34 0.1052 0.00000
35 0.2378 0.00000
36 0.2901 0.00000
37 0.2965 0.00000
38 0.3641 0.00000
39 0.4585 0.00000
40 0.4629 0.00000
41 0.4658 0.00000
42 0.4761 0.00000
43 0.5033 0.00000
44 0.5157 0.00000
45 0.5456 0.00000
46 0.5885 0.00000
47 0.6419 0.00000
48 0.6629 0.00000
49 0.6914 0.00000
50 0.7134 0.00000
51 0.7387 0.00000
52 0.7909 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4543 1.00000
2 -24.8134 1.00000
3 -24.7552 1.00000
4 -18.7792 1.00000
5 -17.1322 1.00000
6 -16.7148 1.00000
7 -16.4170 1.00000
8 -14.1482 1.00000
9 -12.9136 1.00000
10 -11.8580 1.00000
11 -11.5695 1.00000
12 -11.3779 1.00000
13 -10.8694 1.00000
14 -10.8195 1.00000
15 -10.6720 1.00000
16 -10.5002 1.00000
17 -10.4271 1.00000
18 -10.2243 1.00000
19 -9.6527 1.00000
20 -8.2779 1.00000
21 -7.7434 1.00000
22 -7.5256 1.00000
23 -6.9093 1.00000
24 -6.8047 1.00000
25 -6.7057 1.00002
26 -6.6042 1.00034
27 -6.2203 0.99964
28 -1.6120 -0.00000
29 -0.5437 0.00000
30 -0.1820 0.00000
31 -0.1514 0.00000
32 0.0452 0.00000
33 0.1046 0.00000
34 0.1052 0.00000
35 0.2378 0.00000
36 0.2901 0.00000
37 0.2965 0.00000
38 0.3641 0.00000
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40 0.4629 0.00000
41 0.4658 0.00000
42 0.4761 0.00000
43 0.5033 0.00000
44 0.5157 0.00000
45 0.5456 0.00000
46 0.5885 0.00000
47 0.6419 0.00000
48 0.6629 0.00000
49 0.6914 0.00000
50 0.7134 0.00000
51 0.7387 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.000
27.406 38.252 -0.006 0.011 -0.000 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.000 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.000
27.406 38.252 -0.006 0.011 -0.000 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.000 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.537 -5.946 -0.683 1.200 -0.136 0.292 -0.506 0.059
-5.946 3.253 0.501 -0.885 0.095 -0.198 0.343 -0.039
-0.683 0.501 5.198 0.616 0.034 -1.628 -0.312 -0.013
1.200 -0.885 0.616 5.370 0.260 -0.312 -1.678 -0.127
-0.136 0.095 0.034 0.260 5.551 -0.014 -0.127 -1.788
0.292 -0.198 -1.628 -0.312 -0.014 0.534 0.136 0.004
-0.506 0.343 -0.312 -1.678 -0.127 0.136 0.546 0.054
0.059 -0.039 -0.013 -0.127 -1.788 0.004 0.054 0.602
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000
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-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
------------------------ 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 1158.84428 2157.19590 1303.98967 -20.56064 -207.78406 -225.84936
Hartree 1729.83799 2751.25186 2056.73294 -34.48528 -182.98365 -189.74653
E(xc) -215.72476 -215.44104 -215.60061 0.23465 -0.02095 0.01734
Local -3447.00253 -5476.53765 -3934.67084 55.06018 392.99374 414.22778
n-local -88.13624 -93.74589 -95.57877 -2.11098 -1.53167 -1.80305
augment 13.63133 15.33023 15.70216 0.52076 0.21435 0.41660
Kinetic 844.46994 857.94303 865.18831 1.31642 -0.96166 2.64546
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1358365 -3.0594079 -3.2929892 -0.0249019 -0.0739099 -0.0917725
in kB -0.4186805 -0.4084762 -0.4396627 -0.0033248 -0.0098681 -0.0122530
external PRESSURE = -0.4222731 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 -.310E+02 0.498E+02 0.107E+02 0.320E+02 -.519E+02 0.604E-01 -.962E+00 0.214E+01 -.134E-02 -.126E-02 0.112E-02
0.169E+02 -.431E+01 0.143E+03 -.176E+02 0.188E+01 -.141E+03 0.689E+00 0.236E+01 -.215E+01 -.132E-02 -.389E-02 0.303E-02
-.652E+02 -.185E+03 0.876E+02 0.654E+02 0.186E+03 -.877E+02 -.145E+00 -.403E+00 0.145E+00 0.336E-03 0.278E-03 0.258E-02
0.844E+02 0.214E+03 -.721E+02 -.862E+02 -.219E+03 0.758E+02 0.184E+01 0.508E+01 -.373E+01 -.134E-02 0.612E-03 0.180E-03
-.232E+03 0.668E+02 0.235E+02 0.238E+03 -.689E+02 -.258E+02 -.587E+01 0.213E+01 0.235E+01 -.907E-04 0.397E-03 0.476E-03
0.221E+03 -.966E+02 -.336E+02 -.227E+03 0.986E+02 0.328E+02 0.625E+01 -.195E+01 0.779E+00 -.249E-03 -.192E-02 -.483E-03
0.181E+02 0.180E+02 0.811E+02 -.197E+02 -.203E+02 -.859E+02 0.162E+01 0.237E+01 0.478E+01 -.819E-04 -.643E-03 0.355E-03
-.128E+02 -.502E+02 0.621E+02 0.133E+02 0.531E+02 -.670E+02 -.540E+00 -.287E+01 0.486E+01 0.112E-03 0.233E-03 0.410E-03
-.299E+02 -.616E+02 -.316E+02 0.317E+02 0.643E+02 0.363E+02 -.174E+01 -.268E+01 -.470E+01 -.190E-03 -.449E-03 0.470E-03
-.364E+02 0.748E+02 -.159E+02 0.406E+02 -.784E+02 0.167E+02 -.423E+01 0.358E+01 -.721E+00 -.383E-03 -.233E-03 -.162E-03
0.354E+02 0.197E+02 -.708E+02 -.370E+02 -.179E+02 0.758E+02 0.166E+01 -.176E+01 -.504E+01 -.612E-04 0.340E-03 -.447E-04
0.613E+02 0.597E+02 0.219E+02 -.655E+02 -.624E+02 -.243E+02 0.428E+01 0.277E+01 0.243E+01 -.452E-03 0.358E-03 0.311E-04
-.411E+02 0.740E+02 -.638E+01 0.415E+02 -.795E+02 0.696E+01 -.447E+00 0.552E+01 -.577E+00 0.283E-03 0.989E-04 0.444E-03
-.480E+02 -.275E+01 0.653E+02 0.485E+02 0.403E+01 -.707E+02 -.512E+00 -.127E+01 0.540E+01 -.273E-03 -.292E-03 0.154E-03
-.801E+02 -.202E+02 -.319E+02 0.843E+02 0.226E+02 0.346E+02 -.427E+01 -.242E+01 -.276E+01 -.257E-03 0.543E-03 -.331E-03
0.762E+02 0.342E+02 -.111E+02 -.797E+02 -.386E+02 0.113E+02 0.343E+01 0.437E+01 -.174E+00 0.613E-04 -.159E-03 0.206E-03
0.445E+02 -.543E+02 -.538E+02 -.460E+02 0.579E+02 0.579E+02 0.150E+01 -.362E+01 -.409E+01 -.719E-04 0.665E-05 -.315E-03
0.454E+02 -.475E+02 0.496E+02 -.461E+02 0.500E+02 -.545E+02 0.654E+00 -.256E+01 0.489E+01 -.927E-04 -.927E-03 -.138E-03
0.771E+02 0.144E+03 0.207E+03 -.799E+02 -.142E+03 -.241E+03 0.286E+01 -.128E+01 0.340E+02 -.182E-03 -.340E-03 -.130E-02
-.142E+03 -.256E+02 -.208E+03 0.137E+03 0.354E+02 0.241E+03 0.482E+01 -.987E+01 -.330E+02 -.558E-02 -.260E-02 0.223E-02
0.253E+02 -.116E+03 -.230E+03 -.668E+01 0.122E+03 0.260E+03 -.186E+02 -.520E+01 -.298E+02 -.127E-02 -.510E-02 0.152E-02
-----------------------------------------------------------------------------------------------
0.671E+01 0.868E+01 0.250E+02 -.284E-13 -.284E-13 -.114E-12 -.671E+01 -.866E+01 -.250E+02 -.125E-01 -.149E-01 0.104E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24022 10.42990 10.27544 0.009388 0.043560 0.003145
6.43637 11.40175 8.69831 -0.021208 -0.069078 0.011045
6.94371 12.64227 8.65751 0.030307 0.041428 0.018572
5.18203 7.93741 10.62637 -0.001229 -0.033146 0.025639
8.87268 9.77147 10.54172 -0.000922 -0.002670 -0.011065
3.95688 11.57224 11.17624 0.024371 0.004567 -0.004700
6.11962 10.93944 7.75507 0.000760 0.007967 0.021543
7.04912 13.19954 7.72149 0.000533 0.008856 -0.003022
7.28056 13.15957 9.56265 -0.011311 -0.007753 -0.023012
6.01956 7.23475 10.76745 0.005610 -0.005646 0.006802
4.85552 8.29511 11.61743 -0.000639 0.014056 -0.001301
4.34812 7.39894 10.15255 -0.000603 -0.005325 -0.002766
8.95563 8.67724 10.65515 -0.009542 0.011801 -0.001648
8.96195 10.02335 9.47078 0.011836 0.006383 0.008179
9.70739 10.24456 11.08197 -0.025690 -0.015885 -0.007850
3.28179 10.70014 11.20977 -0.005030 0.005373 -0.000357
3.66616 12.27543 11.97006 -0.005916 -0.009720 0.001074
3.83469 12.07459 10.20049 0.006929 0.000536 0.012228
5.56841 9.00860 9.76718 0.013361 0.019058 -0.019965
7.65151 10.24423 11.10371 -0.014339 -0.011575 -0.016064
5.30989 11.18480 11.40967 -0.006666 -0.002789 -0.016477
-----------------------------------------------------------------------------------
total drift: -0.010278 0.003266 -0.005960
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5402052308 eV
energy without entropy= -116.5521040138 energy(sigma->0) = -116.54417149
d Force = 0.3524742E-05[ 0.412E-06, 0.664E-05] d Energy = 0.9343753E-05-0.582E-05
d Force =-0.2657197E-01[-0.265E-01,-0.266E-01] d Ewald =-0.2657197E-01 0.720E-09
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 236( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1964894E-03 (-0.3740866E-02)
number of electron 53.9999944 magnetization -0.0000000
augmentation part 2.4836479 magnetization -0.0000000
free energy = -0.116540400449E+03 energy without entropy= -0.116552298036E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 236( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3671596E-04 (-0.6132674E-04)
number of electron 53.9999944 magnetization -0.0000000
augmentation part 2.4836748 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4192
1.4192
free energy = -0.116540437165E+03 energy without entropy= -0.116552330936E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 236( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.2035502E-05 (-0.3838712E-05)
number of electron 53.9999944 magnetization -0.0000000
augmentation part 2.4836748 magnetization -0.0000000
free energy = -0.116540435130E+03 energy without entropy= -0.116552329592E+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 -93.7851 2 -58.4182 3 -58.8349 4 -59.5770 5 -59.5349
6 -59.5272 7 -41.8900 8 -42.0425 9 -42.0074 10 -41.8411
11 -41.8791 12 -41.8615 13 -41.7826 14 -41.8244 15 -41.7778
16 -41.7888 17 -41.7991 18 -41.7995 19 -80.3317 20 -80.2552
21 -80.2423
E-fermi : -6.0527 XC(G=0): -0.2590 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4555 1.00000
2 -24.8100 1.00000
3 -24.7627 1.00000
4 -18.7763 1.00000
5 -17.1347 1.00000
6 -16.7147 1.00000
7 -16.4201 1.00000
8 -14.1494 1.00000
9 -12.9160 1.00000
10 -11.8550 1.00000
11 -11.5740 1.00000
12 -11.3790 1.00000
13 -10.8694 1.00000
14 -10.8195 1.00000
15 -10.6743 1.00000
16 -10.5018 1.00000
17 -10.4284 1.00000
18 -10.2294 1.00000
19 -9.6515 1.00000
20 -8.2787 1.00000
21 -7.7437 1.00000
22 -7.5253 1.00000
23 -6.9073 1.00000
24 -6.8044 1.00000
25 -6.7056 1.00002
26 -6.6055 1.00033
27 -6.2208 0.99965
28 -1.6128 -0.00000
29 -0.5443 0.00000
30 -0.1824 0.00000
31 -0.1517 0.00000
32 0.0458 0.00000
33 0.1018 0.00000
34 0.1061 0.00000
35 0.2369 0.00000
36 0.2904 0.00000
37 0.3003 0.00000
38 0.3645 0.00000
39 0.4567 0.00000
40 0.4627 0.00000
41 0.4635 0.00000
42 0.4767 0.00000
43 0.5031 0.00000
44 0.5160 0.00000
45 0.5478 0.00000
46 0.5894 0.00000
47 0.6433 0.00000
48 0.6668 0.00000
49 0.6928 0.00000
50 0.7108 0.00000
51 0.7387 0.00000
52 0.7925 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4555 1.00000
2 -24.8100 1.00000
3 -24.7627 1.00000
4 -18.7763 1.00000
5 -17.1347 1.00000
6 -16.7147 1.00000
7 -16.4201 1.00000
8 -14.1494 1.00000
9 -12.9160 1.00000
10 -11.8550 1.00000
11 -11.5740 1.00000
12 -11.3790 1.00000
13 -10.8694 1.00000
14 -10.8195 1.00000
15 -10.6743 1.00000
16 -10.5018 1.00000
17 -10.4284 1.00000
18 -10.2294 1.00000
19 -9.6515 1.00000
20 -8.2787 1.00000
21 -7.7437 1.00000
22 -7.5253 1.00000
23 -6.9073 1.00000
24 -6.8044 1.00000
25 -6.7056 1.00002
26 -6.6055 1.00033
27 -6.2208 0.99965
28 -1.6128 -0.00000
29 -0.5443 0.00000
30 -0.1824 0.00000
31 -0.1517 0.00000
32 0.0458 0.00000
33 0.1018 0.00000
34 0.1061 0.00000
35 0.2369 0.00000
36 0.2904 0.00000
37 0.3003 0.00000
38 0.3645 0.00000
39 0.4567 0.00000
40 0.4627 0.00000
41 0.4635 0.00000
42 0.4767 0.00000
43 0.5031 0.00000
44 0.5160 0.00000
45 0.5478 0.00000
46 0.5894 0.00000
47 0.6433 0.00000
48 0.6668 0.00000
49 0.6928 0.00000
50 0.7108 0.00000
51 0.7387 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.000
27.406 38.252 -0.006 0.011 -0.000 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.000 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.000
27.406 38.252 -0.006 0.011 -0.000 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.000 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.543 -5.950 -0.674 1.209 -0.134 0.288 -0.510 0.058
-5.950 3.255 0.494 -0.891 0.094 -0.195 0.345 -0.039
-0.674 0.494 5.192 0.617 0.025 -1.626 -0.312 -0.010
1.209 -0.891 0.617 5.375 0.256 -0.312 -1.680 -0.126
-0.134 0.094 0.025 0.256 5.558 -0.010 -0.126 -1.791
0.288 -0.195 -1.626 -0.312 -0.010 0.533 0.136 0.003
-0.510 0.345 -0.312 -1.680 -0.126 0.136 0.547 0.053
0.058 -0.039 -0.010 -0.126 -1.791 0.003 0.053 0.603
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1158.91881 2157.18145 1304.15877 -21.66357 -207.76985 -225.90146
Hartree 1729.64918 2751.47903 2056.90434 -35.01944 -183.08191 -189.77369
E(xc) -215.73264 -215.44899 -215.60971 0.23425 -0.02125 0.01789
Local -3446.83675 -5476.78403 -3935.00233 56.61316 393.10629 414.31764
n-local -88.14803 -93.77891 -95.59628 -2.13551 -1.52994 -1.81489
augment 13.63331 15.33171 15.70488 0.52461 0.21438 0.41724
Kinetic 844.49471 857.99942 865.25455 1.38183 -0.95367 2.65070
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0772651 -3.0761653 -3.2416330 -0.0646744 -0.0359619 -0.0865688
in kB -0.4108604 -0.4107135 -0.4328059 -0.0086350 -0.0048015 -0.0115582
external PRESSURE = -0.4181266 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 -.311E+02 0.498E+02 0.107E+02 0.321E+02 -.519E+02 0.637E-01 -.979E+00 0.211E+01 0.325E-03 0.436E-02 0.659E-02
0.168E+02 -.432E+01 0.143E+03 -.175E+02 0.191E+01 -.141E+03 0.694E+00 0.238E+01 -.214E+01 0.527E-03 0.136E-02 0.622E-02
-.652E+02 -.185E+03 0.876E+02 0.653E+02 0.186E+03 -.878E+02 -.148E+00 -.410E+00 0.131E+00 -.474E-03 -.115E-02 0.669E-02
0.843E+02 0.214E+03 -.721E+02 -.861E+02 -.219E+03 0.758E+02 0.183E+01 0.509E+01 -.373E+01 -.553E-02 -.208E-02 0.463E-02
-.232E+03 0.669E+02 0.235E+02 0.238E+03 -.690E+02 -.259E+02 -.587E+01 0.214E+01 0.235E+01 -.214E-03 0.574E-02 0.292E-02
0.221E+03 -.966E+02 -.336E+02 -.227E+03 0.986E+02 0.328E+02 0.626E+01 -.196E+01 0.783E+00 0.193E-02 -.240E-02 -.149E-04
0.182E+02 0.180E+02 0.812E+02 -.198E+02 -.204E+02 -.859E+02 0.163E+01 0.237E+01 0.479E+01 0.108E-03 -.247E-03 -.389E-03
-.128E+02 -.502E+02 0.621E+02 0.133E+02 0.530E+02 -.670E+02 -.536E+00 -.287E+01 0.486E+01 0.300E-03 0.828E-03 0.639E-03
-.299E+02 -.617E+02 -.316E+02 0.317E+02 0.644E+02 0.363E+02 -.175E+01 -.269E+01 -.471E+01 0.152E-04 -.237E-03 0.238E-02
-.364E+02 0.748E+02 -.160E+02 0.407E+02 -.784E+02 0.167E+02 -.424E+01 0.357E+01 -.724E+00 -.104E-02 -.123E-02 0.382E-03
0.354E+02 0.197E+02 -.707E+02 -.371E+02 -.179E+02 0.758E+02 0.167E+01 -.176E+01 -.504E+01 -.404E-03 0.219E-03 0.573E-03
0.612E+02 0.597E+02 0.219E+02 -.655E+02 -.625E+02 -.243E+02 0.428E+01 0.278E+01 0.243E+01 -.131E-02 0.138E-03 0.910E-03
-.410E+02 0.741E+02 -.630E+01 0.414E+02 -.796E+02 0.687E+01 -.440E+00 0.552E+01 -.572E+00 0.122E-02 0.774E-03 0.132E-02
-.481E+02 -.287E+01 0.653E+02 0.486E+02 0.416E+01 -.707E+02 -.520E+00 -.128E+01 0.540E+01 -.227E-03 0.143E-03 0.767E-03
-.801E+02 -.201E+02 -.320E+02 0.843E+02 0.225E+02 0.347E+02 -.428E+01 -.241E+01 -.277E+01 -.609E-03 0.188E-02 -.652E-03
0.762E+02 0.342E+02 -.111E+02 -.797E+02 -.386E+02 0.112E+02 0.343E+01 0.437E+01 -.167E+00 0.390E-03 0.371E-03 0.822E-03
0.446E+02 -.542E+02 -.539E+02 -.461E+02 0.578E+02 0.580E+02 0.150E+01 -.361E+01 -.410E+01 0.468E-03 0.336E-03 -.690E-03
0.454E+02 -.476E+02 0.495E+02 -.461E+02 0.502E+02 -.544E+02 0.657E+00 -.257E+01 0.489E+01 0.223E-03 -.146E-02 -.116E-03
0.772E+02 0.144E+03 0.207E+03 -.801E+02 -.142E+03 -.241E+03 0.286E+01 -.129E+01 0.340E+02 -.165E-02 -.281E-02 0.932E-02
-.142E+03 -.257E+02 -.208E+03 0.137E+03 0.356E+02 0.241E+03 0.481E+01 -.986E+01 -.330E+02 -.285E-02 0.257E-02 0.126E-01
0.252E+02 -.117E+03 -.230E+03 -.661E+01 0.122E+03 0.260E+03 -.186E+02 -.520E+01 -.298E+02 0.534E-03 -.274E-02 0.127E-01
-----------------------------------------------------------------------------------------------
0.669E+01 0.865E+01 0.249E+02 -.853E-13 0.284E-13 0.568E-13 -.669E+01 -.865E+01 -.250E+02 -.827E-02 0.437E-02 0.676E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24032 10.43106 10.27612 0.009020 0.012494 -0.031769
6.43612 11.40136 8.69767 -0.004970 -0.026618 0.041108
6.94359 12.64242 8.65667 0.014006 0.013686 -0.008849
5.18287 7.93707 10.62671 0.000352 -0.003516 0.018048
8.87213 9.77053 10.54175 0.006655 0.000413 -0.008641
3.95727 11.57279 11.17659 0.006864 -0.006293 -0.000058
6.11842 10.93978 7.75534 -0.003157 -0.004399 0.002258
7.04850 13.19924 7.71993 -0.000142 0.004869 0.006809
7.28019 13.16019 9.56097 -0.004782 -0.002305 -0.009000
6.02106 7.23590 10.76819 0.013018 -0.012662 0.009244
4.85515 8.29510 11.61730 0.000599 0.011378 -0.001672
4.34998 7.39814 10.15229 -0.006327 -0.010582 -0.005693
8.95338 8.67642 10.65377 -0.009046 -0.000553 -0.003920
8.96292 10.02442 9.47174 0.012593 0.006139 -0.002067
9.70698 10.24105 11.08355 -0.018946 -0.011026 -0.003819
3.28213 10.70043 11.20862 -0.001294 0.007681 -0.002517
3.66591 12.27375 11.97181 -0.006518 -0.002417 0.006281
3.83470 12.07689 10.20214 0.006851 0.004828 0.004471
5.56859 9.00912 9.76725 0.013076 0.018414 -0.007930
7.65173 10.24420 11.10327 -0.026640 -0.001102 -0.002520
5.30986 11.18545 11.40931 -0.001212 0.001571 0.000235
-----------------------------------------------------------------------------------
total drift: -0.011202 0.000581 -0.009423
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5404351296 eV
energy without entropy= -116.5523295919 energy(sigma->0) = -116.54439995
d Force = 0.2243361E-03[ 0.137E-03, 0.312E-03] d Energy = 0.2298988E-03-0.556E-05
d Force =-0.2291562E+00[-0.228E+00,-0.231E+00] d Ewald =-0.2291567E+00 0.490E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000230 1 .order -0.000224 -0.000312 -0.000137
(g-gl).g = 0.859E-03 g.g = 0.879E-03 gl.gl = 0.102E-02
g(Force) = 0.879E-03 g(Stress)= 0.000E+00 ortho = 0.796E-05
gamma = 0.83862
trial = 0.35169
opt step = 0.62838 (harmonic = 0.62838) maximal distance =0.00409590
next E = -116.540484 (d E = -0.00028)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 237( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3435875E-04 (-0.2288591E-02)
number of electron 53.9999945 magnetization -0.0000000
augmentation part 2.4839721 magnetization 0.0000000
free energy = -0.116540471524E+03 energy without entropy= -0.116552364540E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 237( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2227297E-04 (-0.3910570E-04)
number of electron 53.9999945 magnetization -0.0000000
augmentation part 2.4839735 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
1.2877
free energy = -0.116540493797E+03 energy without entropy= -0.116552382699E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 237( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1963999E-05 (-0.1586930E-05)
number of electron 53.9999945 magnetization -0.0000000
augmentation part 2.4839735 magnetization -0.0000000
free energy = -0.116540491833E+03 energy without entropy= -0.116552381056E+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 -93.7847 2 -58.4171 3 -58.8341 4 -59.5752 5 -59.5344
6 -59.5287 7 -41.8946 8 -42.0390 9 -42.0116 10 -41.8435
11 -41.8785 12 -41.8631 13 -41.7845 14 -41.8255 15 -41.7784
16 -41.7881 17 -41.8012 18 -41.8024 19 -80.3247 20 -80.2573
21 -80.2482
E-fermi : -6.0531 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 -25.4565 1.00000
2 -24.8065 1.00000
3 -24.7692 1.00000
4 -18.7737 1.00000
5 -17.1368 1.00000
6 -16.7140 1.00000
7 -16.4230 1.00000
8 -14.1498 1.00000
9 -12.9178 1.00000
10 -11.8519 1.00000
11 -11.5780 1.00000
12 -11.3798 1.00000
13 -10.8693 1.00000
14 -10.8190 1.00000
15 -10.6765 1.00000
16 -10.5029 1.00000
17 -10.4294 1.00000
18 -10.2341 1.00000
19 -9.6499 1.00000
20 -8.2791 1.00000
21 -7.7434 1.00000
22 -7.5250 1.00000
23 -6.9056 1.00000
24 -6.8041 1.00000
25 -6.7052 1.00002
26 -6.6067 1.00032
27 -6.2211 0.99966
28 -1.6130 -0.00000
29 -0.5443 0.00000
30 -0.1824 0.00000
31 -0.1520 0.00000
32 0.0465 0.00000
33 0.0991 0.00000
34 0.1073 0.00000
35 0.2369 0.00000
36 0.2911 0.00000
37 0.3026 0.00000
38 0.3643 0.00000
39 0.4538 0.00000
40 0.4610 0.00000
41 0.4634 0.00000
42 0.4783 0.00000
43 0.5035 0.00000
44 0.5164 0.00000
45 0.5519 0.00000
46 0.5901 0.00000
47 0.6453 0.00000
48 0.6711 0.00000
49 0.6936 0.00000
50 0.7082 0.00000
51 0.7405 0.00000
52 0.7948 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4565 1.00000
2 -24.8065 1.00000
3 -24.7692 1.00000
4 -18.7737 1.00000
5 -17.1368 1.00000
6 -16.7140 1.00000
7 -16.4230 1.00000
8 -14.1498 1.00000
9 -12.9178 1.00000
10 -11.8519 1.00000
11 -11.5780 1.00000
12 -11.3798 1.00000
13 -10.8693 1.00000
14 -10.8190 1.00000
15 -10.6765 1.00000
16 -10.5029 1.00000
17 -10.4294 1.00000
18 -10.2341 1.00000
19 -9.6499 1.00000
20 -8.2791 1.00000
21 -7.7434 1.00000
22 -7.5250 1.00000
23 -6.9056 1.00000
24 -6.8041 1.00000
25 -6.7052 1.00002
26 -6.6067 1.00032
27 -6.2211 0.99966
28 -1.6130 -0.00000
29 -0.5443 0.00000
30 -0.1824 0.00000
31 -0.1520 0.00000
32 0.0465 0.00000
33 0.0991 0.00000
34 0.1073 0.00000
35 0.2369 0.00000
36 0.2911 0.00000
37 0.3026 0.00000
38 0.3643 0.00000
39 0.4538 0.00000
40 0.4610 0.00000
41 0.4634 0.00000
42 0.4783 0.00000
43 0.5035 0.00000
44 0.5164 0.00000
45 0.5519 0.00000
46 0.5901 0.00000
47 0.6453 0.00000
48 0.6711 0.00000
49 0.6936 0.00000
50 0.7082 0.00000
51 0.7405 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.000
27.406 38.252 -0.006 0.011 -0.000 -0.011 0.022 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.022 0.004 8.123 0.002 0.008 15.163 0.003
-0.000 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.000
27.406 38.252 -0.006 0.011 -0.000 -0.011 0.022 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.022 0.004 8.123 0.002 0.008 15.163 0.003
-0.000 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.546 -5.952 -0.667 1.217 -0.133 0.285 -0.513 0.058
-5.952 3.256 0.490 -0.896 0.093 -0.194 0.347 -0.039
-0.667 0.490 5.188 0.618 0.018 -1.624 -0.313 -0.007
1.217 -0.896 0.618 5.378 0.252 -0.312 -1.681 -0.124
-0.133 0.093 0.018 0.252 5.563 -0.007 -0.124 -1.793
0.285 -0.194 -1.624 -0.312 -0.007 0.532 0.136 0.002
-0.513 0.347 -0.313 -1.681 -0.124 0.136 0.547 0.053
0.058 -0.039 -0.007 -0.124 -1.793 0.002 0.053 0.604
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
------------------------ 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 1158.97657 2157.17044 1304.29020 -22.53086 -207.75876 -225.94264
Hartree 1729.50568 2751.65345 2057.03696 -35.44518 -183.15776 -189.79559
E(xc) -215.73910 -215.45558 -215.61706 0.23394 -0.02149 0.01832
Local -3446.71119 -5476.97292 -3935.25787 57.84118 393.19313 414.38949
n-local -88.15923 -93.80258 -95.61091 -2.15418 -1.52782 -1.82359
augment 13.63468 15.33256 15.70690 0.52768 0.21444 0.41782
Kinetic 844.51316 858.04436 865.30821 1.43387 -0.94723 2.65524
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0352904 -3.0861281 -3.1994278 -0.0935543 -0.0054812 -0.0809615
in kB -0.4052561 -0.4120437 -0.4271709 -0.0124909 -0.0007318 -0.0108096
external PRESSURE = -0.4148236 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 -.312E+02 0.497E+02 0.106E+02 0.322E+02 -.519E+02 0.680E-01 -.991E+00 0.210E+01 -.303E-03 0.348E-02 0.495E-02
0.167E+02 -.432E+01 0.143E+03 -.174E+02 0.193E+01 -.141E+03 0.697E+00 0.240E+01 -.212E+01 0.126E-02 0.286E-02 0.651E-02
-.652E+02 -.185E+03 0.877E+02 0.653E+02 0.185E+03 -.878E+02 -.150E+00 -.414E+00 0.120E+00 -.207E-03 -.975E-03 0.700E-02
0.842E+02 0.214E+03 -.720E+02 -.860E+02 -.219E+03 0.758E+02 0.183E+01 0.510E+01 -.372E+01 -.505E-02 0.959E-03 0.222E-02
-.232E+03 0.670E+02 0.236E+02 0.238E+03 -.692E+02 -.259E+02 -.587E+01 0.215E+01 0.236E+01 0.149E-02 0.596E-02 0.230E-02
0.221E+03 -.967E+02 -.336E+02 -.227E+03 0.986E+02 0.328E+02 0.626E+01 -.197E+01 0.787E+00 -.279E-03 -.176E-02 -.275E-03
0.182E+02 0.180E+02 0.812E+02 -.199E+02 -.204E+02 -.860E+02 0.164E+01 0.238E+01 0.480E+01 0.147E-03 -.348E-04 -.231E-03
-.127E+02 -.501E+02 0.621E+02 0.133E+02 0.530E+02 -.670E+02 -.534E+00 -.286E+01 0.485E+01 0.275E-03 0.657E-03 0.920E-03
-.299E+02 -.617E+02 -.316E+02 0.317E+02 0.644E+02 0.363E+02 -.175E+01 -.270E+01 -.471E+01 -.634E-04 -.350E-03 0.203E-02
-.365E+02 0.747E+02 -.160E+02 0.407E+02 -.783E+02 0.167E+02 -.424E+01 0.357E+01 -.725E+00 -.774E-03 -.106E-02 0.278E-03
0.355E+02 0.197E+02 -.707E+02 -.371E+02 -.179E+02 0.757E+02 0.167E+01 -.176E+01 -.503E+01 -.523E-03 0.535E-03 0.634E-03
0.612E+02 0.597E+02 0.219E+02 -.655E+02 -.625E+02 -.244E+02 0.428E+01 0.278E+01 0.244E+01 -.136E-02 0.305E-03 0.615E-03
-.409E+02 0.741E+02 -.624E+01 0.414E+02 -.796E+02 0.680E+01 -.434E+00 0.553E+01 -.567E+00 0.133E-02 0.243E-03 0.127E-02
-.481E+02 -.296E+01 0.653E+02 0.487E+02 0.426E+01 -.707E+02 -.527E+00 -.129E+01 0.540E+01 0.258E-04 0.468E-03 0.238E-03
-.801E+02 -.200E+02 -.320E+02 0.844E+02 0.224E+02 0.348E+02 -.428E+01 -.240E+01 -.278E+01 -.103E-04 0.203E-02 -.344E-03
0.762E+02 0.342E+02 -.110E+02 -.797E+02 -.386E+02 0.111E+02 0.342E+01 0.437E+01 -.161E+00 0.116E-03 0.293E-03 0.748E-03
0.446E+02 -.541E+02 -.540E+02 -.461E+02 0.577E+02 0.581E+02 0.150E+01 -.361E+01 -.410E+01 0.205E-03 0.454E-03 -.462E-03
0.454E+02 -.477E+02 0.495E+02 -.461E+02 0.503E+02 -.544E+02 0.659E+00 -.258E+01 0.489E+01 0.206E-04 -.115E-02 -.209E-03
0.773E+02 0.144E+03 0.206E+03 -.802E+02 -.142E+03 -.240E+03 0.287E+01 -.130E+01 0.340E+02 -.288E-02 -.220E-02 0.761E-02
-.142E+03 -.258E+02 -.208E+03 0.137E+03 0.357E+02 0.241E+03 0.481E+01 -.986E+01 -.330E+02 -.501E-02 0.543E-02 0.124E-01
0.251E+02 -.117E+03 -.230E+03 -.656E+01 0.122E+03 0.260E+03 -.186E+02 -.519E+01 -.298E+02 0.166E-02 -.240E-02 0.115E-01
-----------------------------------------------------------------------------------------------
0.668E+01 0.863E+01 0.249E+02 -.568E-13 -.114E-12 0.000E+00 -.667E+01 -.864E+01 -.250E+02 -.994E-02 0.137E-01 0.597E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24040 10.43197 10.27665 0.008407 -0.013896 -0.060552
6.43593 11.40105 8.69717 0.006686 0.006420 0.065202
6.94349 12.64254 8.65600 0.000984 -0.007818 -0.030889
5.18354 7.93681 10.62698 0.002352 0.018351 0.013657
8.87170 9.76980 10.54177 0.011693 0.001811 -0.006140
3.95758 11.57322 11.17687 -0.006538 -0.013366 0.003978
6.11748 10.94004 7.75555 -0.006937 -0.014566 -0.013721
7.04802 13.19900 7.71871 -0.000881 0.002001 0.013991
7.27989 13.16069 9.55966 0.000265 0.002465 0.002257
6.02225 7.23680 10.76877 0.018649 -0.018446 0.011554
4.85486 8.29510 11.61720 0.001624 0.008619 -0.002033
4.35144 7.39751 10.15208 -0.010372 -0.014904 -0.007545
8.95160 8.67578 10.65269 -0.009104 -0.010146 -0.005871
8.96369 10.02527 9.47250 0.012780 0.005557 -0.009647
9.70665 10.23829 11.08479 -0.014518 -0.007788 -0.000924
3.28239 10.70066 11.20772 0.002005 0.009946 -0.004148
3.66571 12.27244 11.97318 -0.006903 0.003251 0.010235
3.83471 12.07869 10.20344 0.006920 0.008253 -0.001519
5.56874 9.00953 9.76730 0.014187 0.020148 0.003224
7.65191 10.24418 11.10292 -0.033961 0.005595 0.006657
5.30983 11.18597 11.40903 0.002661 0.008513 0.012233
-----------------------------------------------------------------------------------
total drift: -0.007734 -0.000947 -0.011389
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5404918329 eV
energy without entropy= -116.5523810559 energy(sigma->0) = -116.54445491
d Force = 0.5871903E-04[ 0.952E-05, 0.108E-03] d Energy = 0.5670323E-04 0.202E-05
d Force =-0.1781583E+00[-0.177E+00,-0.179E+00] d Ewald =-0.1781586E+00 0.253E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 238( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1666733E-03 (-0.4767493E-02)
number of electron 53.9999946 magnetization -0.0000000
augmentation part 2.4839803 magnetization -0.0000000
free energy = -0.116540660470E+03 energy without entropy= -0.116552549906E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 238( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5311921E-04 (-0.7699245E-04)
number of electron 53.9999946 magnetization 0.0000000
augmentation part 2.4838909 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2222
1.2222
free energy = -0.116540713589E+03 energy without entropy= -0.116552602002E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 238( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.4886620E-06 (-0.2257867E-05)
number of electron 53.9999946 magnetization 0.0000000
augmentation part 2.4838909 magnetization -0.0000000
free energy = -0.116540713101E+03 energy without entropy= -0.116552601890E+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 -93.7823 2 -58.4179 3 -58.8360 4 -59.5765 5 -59.5337
6 -59.5269 7 -41.8866 8 -42.0443 9 -42.0094 10 -41.8419
11 -41.8819 12 -41.8593 13 -41.7866 14 -41.8280 15 -41.7838
16 -41.7897 17 -41.7996 18 -41.8016 19 -80.3207 20 -80.2569
21 -80.2473
E-fermi : -6.0525 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 -25.4544 1.00000
2 -24.8009 1.00000
3 -24.7692 1.00000
4 -18.7737 1.00000
5 -17.1376 1.00000
6 -16.7141 1.00000
7 -16.4242 1.00000
8 -14.1517 1.00000
9 -12.9161 1.00000
10 -11.8493 1.00000
11 -11.5778 1.00000
12 -11.3802 1.00000
13 -10.8693 1.00000
14 -10.8178 1.00000
15 -10.6767 1.00000
16 -10.5014 1.00000
17 -10.4297 1.00000
18 -10.2344 1.00000
19 -9.6458 1.00000
20 -8.2816 1.00000
21 -7.7443 1.00000
22 -7.5260 1.00000
23 -6.9057 1.00000
24 -6.8047 1.00000
25 -6.7055 1.00002
26 -6.6061 1.00032
27 -6.2206 0.99966
28 -1.6165 -0.00000
29 -0.5445 0.00000
30 -0.1826 0.00000
31 -0.1536 0.00000
32 0.0461 0.00000
33 0.0996 0.00000
34 0.1079 0.00000
35 0.2382 0.00000
36 0.2932 0.00000
37 0.3022 0.00000
38 0.3641 0.00000
39 0.4528 0.00000
40 0.4608 0.00000
41 0.4642 0.00000
42 0.4795 0.00000
43 0.5023 0.00000
44 0.5173 0.00000
45 0.5560 0.00000
46 0.5913 0.00000
47 0.6506 0.00000
48 0.6726 0.00000
49 0.6954 0.00000
50 0.7084 0.00000
51 0.7444 0.00000
52 0.7962 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4544 1.00000
2 -24.8009 1.00000
3 -24.7692 1.00000
4 -18.7737 1.00000
5 -17.1376 1.00000
6 -16.7141 1.00000
7 -16.4242 1.00000
8 -14.1517 1.00000
9 -12.9161 1.00000
10 -11.8493 1.00000
11 -11.5778 1.00000
12 -11.3802 1.00000
13 -10.8693 1.00000
14 -10.8178 1.00000
15 -10.6767 1.00000
16 -10.5014 1.00000
17 -10.4297 1.00000
18 -10.2344 1.00000
19 -9.6458 1.00000
20 -8.2816 1.00000
21 -7.7443 1.00000
22 -7.5260 1.00000
23 -6.9057 1.00000
24 -6.8047 1.00000
25 -6.7055 1.00002
26 -6.6061 1.00032
27 -6.2206 0.99966
28 -1.6165 -0.00000
29 -0.5445 0.00000
30 -0.1826 0.00000
31 -0.1536 0.00000
32 0.0461 0.00000
33 0.0996 0.00000
34 0.1079 0.00000
35 0.2382 0.00000
36 0.2932 0.00000
37 0.3022 0.00000
38 0.3641 0.00000
39 0.4528 0.00000
40 0.4608 0.00000
41 0.4642 0.00000
42 0.4795 0.00000
43 0.5024 0.00000
44 0.5173 0.00000
45 0.5560 0.00000
46 0.5913 0.00000
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48 0.6726 0.00000
49 0.6954 0.00000
50 0.7084 0.00000
51 0.7445 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.000
27.406 38.252 -0.006 0.011 -0.000 -0.011 0.021 -0.001
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0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
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0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
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pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.000
27.406 38.252 -0.006 0.011 -0.000 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
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total augmentation occupancy for first ion, spin component: 1
11.559 -5.959 -0.671 1.211 -0.128 0.287 -0.510 0.056
-5.959 3.260 0.493 -0.892 0.091 -0.195 0.345 -0.038
-0.671 0.493 5.193 0.613 0.019 -1.626 -0.311 -0.007
1.211 -0.892 0.613 5.384 0.255 -0.310 -1.683 -0.125
-0.128 0.091 0.019 0.255 5.566 -0.008 -0.126 -1.794
0.287 -0.195 -1.626 -0.310 -0.008 0.533 0.135 0.002
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0.056 -0.038 -0.007 -0.125 -1.794 0.002 0.053 0.604
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
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0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1158.76618 2157.32278 1304.63232 -23.25155 -208.27062 -226.00078
Hartree 1729.35019 2751.86387 2057.31969 -35.98520 -183.33597 -189.91057
E(xc) -215.74140 -215.45862 -215.62020 0.23308 -0.02156 0.01815
Local -3446.34476 -5477.36070 -3935.88020 59.07372 393.83827 414.56695
n-local -88.15603 -93.78746 -95.59213 -2.15644 -1.54881 -1.82295
augment 13.63495 15.33151 15.70633 0.52934 0.21644 0.41785
Kinetic 844.52748 858.04389 865.31517 1.46299 -0.88308 2.67460
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0192235 -3.1005838 -3.1748663 -0.0940537 -0.0053347 -0.0567458
in kB -0.4031110 -0.4139738 -0.4238916 -0.0125576 -0.0007123 -0.0075764
external PRESSURE = -0.4136588 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 -.314E+02 0.497E+02 0.106E+02 0.323E+02 -.518E+02 0.385E-01 -.980E+00 0.213E+01 -.557E-04 0.895E-03 -.932E-04
0.167E+02 -.441E+01 0.143E+03 -.174E+02 0.203E+01 -.141E+03 0.695E+00 0.241E+01 -.216E+01 0.178E-02 0.142E-02 -.428E-02
-.652E+02 -.185E+03 0.878E+02 0.653E+02 0.185E+03 -.880E+02 -.150E+00 -.417E+00 0.137E+00 0.107E-02 -.105E-02 0.564E-02
0.841E+02 0.214E+03 -.720E+02 -.859E+02 -.219E+03 0.757E+02 0.182E+01 0.509E+01 -.373E+01 -.610E-02 -.299E-02 -.259E-02
-.232E+03 0.671E+02 0.235E+02 0.238E+03 -.692E+02 -.259E+02 -.588E+01 0.215E+01 0.236E+01 0.353E-02 0.602E-02 -.726E-03
0.221E+03 -.966E+02 -.336E+02 -.227E+03 0.986E+02 0.329E+02 0.625E+01 -.196E+01 0.790E+00 -.203E-02 -.150E-02 -.334E-02
0.183E+02 0.179E+02 0.811E+02 -.199E+02 -.203E+02 -.859E+02 0.164E+01 0.237E+01 0.479E+01 0.100E-02 0.493E-03 0.877E-04
-.127E+02 -.501E+02 0.622E+02 0.132E+02 0.530E+02 -.670E+02 -.532E+00 -.287E+01 0.486E+01 0.594E-03 0.915E-03 0.582E-03
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-.365E+02 0.747E+02 -.160E+02 0.408E+02 -.783E+02 0.168E+02 -.425E+01 0.356E+01 -.726E+00 -.191E-02 -.107E-02 -.574E-03
0.355E+02 0.196E+02 -.707E+02 -.372E+02 -.179E+02 0.757E+02 0.168E+01 -.176E+01 -.503E+01 -.803E-03 -.658E-03 0.399E-05
0.611E+02 0.598E+02 0.220E+02 -.653E+02 -.626E+02 -.244E+02 0.427E+01 0.278E+01 0.244E+01 -.687E-03 0.713E-03 0.832E-03
-.409E+02 0.742E+02 -.616E+01 0.413E+02 -.797E+02 0.671E+01 -.423E+00 0.553E+01 -.562E+00 0.221E-02 0.307E-03 0.110E-02
-.482E+02 -.309E+01 0.653E+02 0.488E+02 0.440E+01 -.707E+02 -.535E+00 -.130E+01 0.540E+01 0.238E-04 0.358E-03 -.150E-03
-.801E+02 -.198E+02 -.322E+02 0.844E+02 0.222E+02 0.350E+02 -.429E+01 -.239E+01 -.280E+01 0.837E-03 0.251E-02 -.924E-03
0.763E+02 0.342E+02 -.109E+02 -.797E+02 -.386E+02 0.110E+02 0.343E+01 0.437E+01 -.153E+00 -.550E-03 -.736E-03 0.483E-03
0.446E+02 -.540E+02 -.541E+02 -.461E+02 0.576E+02 0.582E+02 0.151E+01 -.360E+01 -.411E+01 -.183E-03 0.101E-02 -.674E-03
0.454E+02 -.478E+02 0.494E+02 -.460E+02 0.504E+02 -.543E+02 0.660E+00 -.259E+01 0.489E+01 -.870E-04 -.147E-02 -.136E-02
0.775E+02 0.144E+03 0.206E+03 -.804E+02 -.143E+03 -.240E+03 0.289E+01 -.127E+01 0.340E+02 -.101E-01 -.190E-01 0.145E-02
-.142E+03 -.259E+02 -.208E+03 0.138E+03 0.358E+02 0.241E+03 0.479E+01 -.984E+01 -.330E+02 0.143E-01 0.271E-03 0.600E-02
0.250E+02 -.117E+03 -.230E+03 -.639E+01 0.122E+03 0.260E+03 -.186E+02 -.518E+01 -.298E+02 0.345E-02 -.134E-01 0.107E-02
-----------------------------------------------------------------------------------------------
0.672E+01 0.860E+01 0.250E+02 0.142E-13 0.000E+00 -.171E-12 -.674E+01 -.857E+01 -.250E+02 0.661E-02 -.275E-01 0.393E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24066 10.43288 10.27616 -0.006488 -0.023589 -0.036036
6.43581 11.40078 8.69780 0.006791 0.032303 0.010197
6.94339 12.64255 8.65454 -0.004687 -0.022684 -0.005774
5.18444 7.93682 10.62760 0.007539 0.023386 -0.013256
8.87137 9.76888 10.54167 -0.008728 -0.000175 -0.002658
3.95785 11.57352 11.17731 -0.014033 -0.000465 0.007804
6.11612 10.94009 7.75556 0.000430 -0.011288 0.007150
7.04737 13.19873 7.71740 -0.001670 0.002286 0.004423
7.27952 13.16138 9.55799 0.003253 0.002896 -0.000011
6.02415 7.23762 10.76975 0.011744 -0.011237 0.011799
4.85451 8.29526 11.61703 0.000924 0.010179 0.004751
4.35314 7.39640 10.15167 -0.001527 -0.008250 -0.002406
8.94912 8.67475 10.65118 -0.008592 -0.015490 -0.009270
8.96494 10.02647 9.47330 0.012241 0.004874 -0.016394
9.70594 10.23456 11.08638 -0.000250 0.002068 0.008862
3.28278 10.70115 11.20647 -0.001241 0.001347 -0.006189
3.66532 12.27080 11.97517 -0.006461 0.004416 0.008567
3.83486 12.08119 10.20509 0.005755 0.008481 -0.003331
5.56920 9.01046 9.76743 0.002657 -0.005895 0.013657
7.65147 10.24426 11.10259 -0.016235 0.006243 0.009120
5.30985 11.18680 11.40891 0.018578 0.000592 0.008997
-----------------------------------------------------------------------------------
total drift: -0.009603 -0.001730 -0.009368
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5407131007 eV
energy without entropy= -116.5526018895 energy(sigma->0) = -116.54467603
d Force = 0.2247630E-03[ 0.134E-03, 0.315E-03] d Energy = 0.2212678E-03 0.350E-05
d Force =-0.2840819E+00[-0.282E+00,-0.286E+00] d Ewald =-0.2840821E+00 0.181E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000221 1 .order -0.000225 -0.000315 -0.000134
(g-gl).g = 0.775E-03 g.g = 0.745E-03 gl.gl = 0.879E-03
g(Force) = 0.745E-03 g(Stress)= 0.000E+00 ortho = 0.344E-04
gamma = 0.88147
trial = 0.40703
opt step = 0.70811 (harmonic = 0.70811) maximal distance =0.00435046
next E = -116.540766 (d E = -0.00027)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 239( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2405692E-04 (-0.2578363E-02)
number of electron 53.9999948 magnetization -0.0000000
augmentation part 2.4839253 magnetization 0.0000000
free energy = -0.116540737646E+03 energy without entropy= -0.116552627424E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 239( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2703450E-04 (-0.3949888E-04)
number of electron 53.9999948 magnetization -0.0000000
augmentation part 2.4838432 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2874
1.2874
free energy = -0.116540764681E+03 energy without entropy= -0.116552654099E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 239( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3234650E-06 (-0.8936278E-06)
number of electron 53.9999948 magnetization -0.0000000
augmentation part 2.4838432 magnetization 0.0000000
free energy = -0.116540765004E+03 energy without entropy= -0.116552655010E+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 -93.7796 2 -58.4184 3 -58.8374 4 -59.5775 5 -59.5331
6 -59.5247 7 -41.8825 8 -42.0478 9 -42.0092 10 -41.8412
11 -41.8847 12 -41.8583 13 -41.7879 14 -41.8303 15 -41.7885
16 -41.7897 17 -41.7966 18 -41.8000 19 -80.3190 20 -80.2558
21 -80.2451
E-fermi : -6.0517 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 -25.4524 1.00000
2 -24.7968 1.00000
3 -24.7682 1.00000
4 -18.7739 1.00000
5 -17.1378 1.00000
6 -16.7142 1.00000
7 -16.4243 1.00000
8 -14.1533 1.00000
9 -12.9146 1.00000
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13 -10.8691 1.00000
14 -10.8173 1.00000
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23 -6.9059 1.00000
24 -6.8048 1.00000
25 -6.7054 1.00002
26 -6.6050 1.00032
27 -6.2197 0.99966
28 -1.6192 -0.00000
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34 0.1078 0.00000
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38 0.3624 0.00000
39 0.4523 0.00000
40 0.4615 0.00000
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51 0.7505 0.00000
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spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4524 1.00000
2 -24.7968 1.00000
3 -24.7682 1.00000
4 -18.7739 1.00000
5 -17.1378 1.00000
6 -16.7142 1.00000
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8 -14.1533 1.00000
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19 -9.6432 1.00000
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24 -6.8048 1.00000
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29 -0.5451 0.00000
30 -0.1838 0.00000
31 -0.1559 0.00000
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51 0.7505 0.00000
52 0.7952 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.000
27.406 38.252 -0.006 0.011 -0.000 -0.010 0.021 -0.001
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0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.000 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.000
27.406 38.252 -0.006 0.011 -0.000 -0.010 0.021 -0.001
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0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
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total augmentation occupancy for first ion, spin component: 1
11.569 -5.964 -0.673 1.205 -0.124 0.288 -0.509 0.055
-5.964 3.263 0.494 -0.890 0.088 -0.196 0.345 -0.037
-0.673 0.494 5.198 0.608 0.019 -1.628 -0.309 -0.008
1.205 -0.890 0.608 5.390 0.257 -0.309 -1.685 -0.126
-0.124 0.088 0.019 0.257 5.569 -0.008 -0.126 -1.795
0.288 -0.196 -1.628 -0.309 -0.008 0.533 0.135 0.002
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0.055 -0.037 -0.008 -0.126 -1.795 0.002 0.053 0.605
total augmentation occupancy for first ion, spin component: 2
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-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
------------------------ 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 1158.60941 2157.43475 1304.88513 -23.78466 -208.64959 -226.04379
Hartree 1729.22537 2752.01663 2057.52387 -36.37743 -183.46952 -189.99461
E(xc) -215.74276 -215.46044 -215.62223 0.23255 -0.02164 0.01806
Local -3446.06272 -5477.64325 -3936.33625 59.97952 394.31571 414.69825
n-local -88.15325 -93.77422 -95.57554 -2.15711 -1.56365 -1.82138
augment 13.63546 15.33089 15.70592 0.53059 0.21793 0.41799
Kinetic 844.53976 858.04246 865.31810 1.48327 -0.83577 2.68970
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0045834 -3.1090369 -3.1568370 -0.0932758 -0.0065320 -0.0357848
in kB -0.4011563 -0.4151024 -0.4214844 -0.0124537 -0.0008721 -0.0047778
external PRESSURE = -0.4125810 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 -.315E+02 0.496E+02 0.105E+02 0.324E+02 -.518E+02 0.185E-01 -.975E+00 0.216E+01 0.701E-03 0.649E-03 -.573E-03
0.166E+02 -.448E+01 0.143E+03 -.173E+02 0.210E+01 -.141E+03 0.694E+00 0.243E+01 -.219E+01 0.176E-02 0.104E-02 -.280E-02
-.652E+02 -.185E+03 0.880E+02 0.653E+02 0.185E+03 -.881E+02 -.152E+00 -.419E+00 0.149E+00 0.105E-02 -.799E-03 0.332E-02
0.840E+02 0.214E+03 -.719E+02 -.858E+02 -.219E+03 0.756E+02 0.182E+01 0.509E+01 -.374E+01 -.427E-02 -.303E-02 -.121E-02
-.232E+03 0.672E+02 0.235E+02 0.238E+03 -.693E+02 -.259E+02 -.588E+01 0.216E+01 0.236E+01 0.302E-02 0.389E-02 -.907E-03
0.221E+03 -.966E+02 -.337E+02 -.227E+03 0.986E+02 0.329E+02 0.625E+01 -.195E+01 0.792E+00 -.763E-03 -.158E-02 -.265E-02
0.183E+02 0.179E+02 0.811E+02 -.200E+02 -.203E+02 -.859E+02 0.164E+01 0.236E+01 0.478E+01 0.796E-03 0.376E-03 0.149E-04
-.127E+02 -.501E+02 0.622E+02 0.132E+02 0.530E+02 -.670E+02 -.531E+00 -.287E+01 0.486E+01 0.482E-03 0.671E-03 0.323E-03
-.299E+02 -.617E+02 -.315E+02 0.317E+02 0.644E+02 0.362E+02 -.174E+01 -.270E+01 -.471E+01 0.292E-03 -.284E-03 0.844E-03
-.365E+02 0.746E+02 -.160E+02 0.408E+02 -.782E+02 0.168E+02 -.425E+01 0.356E+01 -.726E+00 -.128E-02 -.899E-03 -.365E-03
0.356E+02 0.196E+02 -.706E+02 -.373E+02 -.179E+02 0.757E+02 0.169E+01 -.177E+01 -.504E+01 -.524E-03 -.676E-03 0.528E-05
0.610E+02 0.598E+02 0.220E+02 -.653E+02 -.626E+02 -.244E+02 0.426E+01 0.278E+01 0.244E+01 -.517E-03 0.315E-03 0.621E-03
-.408E+02 0.742E+02 -.609E+01 0.412E+02 -.798E+02 0.664E+01 -.415E+00 0.554E+01 -.557E+00 0.163E-02 0.194E-03 0.730E-03
-.483E+02 -.318E+01 0.652E+02 0.488E+02 0.450E+01 -.707E+02 -.541E+00 -.131E+01 0.540E+01 0.778E-04 0.211E-03 -.171E-03
-.802E+02 -.197E+02 -.323E+02 0.845E+02 0.221E+02 0.351E+02 -.429E+01 -.238E+01 -.281E+01 0.690E-03 0.171E-02 -.734E-03
0.763E+02 0.342E+02 -.108E+02 -.797E+02 -.386E+02 0.110E+02 0.343E+01 0.437E+01 -.147E+00 -.386E-03 -.689E-03 0.307E-03
0.447E+02 -.539E+02 -.542E+02 -.462E+02 0.575E+02 0.583E+02 0.151E+01 -.359E+01 -.412E+01 -.103E-03 0.733E-03 -.435E-03
0.454E+02 -.479E+02 0.494E+02 -.460E+02 0.505E+02 -.543E+02 0.660E+00 -.260E+01 0.488E+01 0.294E-04 -.104E-02 -.118E-02
0.777E+02 0.144E+03 0.206E+03 -.806E+02 -.143E+03 -.240E+03 0.291E+01 -.124E+01 0.339E+02 -.535E-02 -.126E-01 0.944E-03
-.142E+03 -.260E+02 -.208E+03 0.138E+03 0.358E+02 0.241E+03 0.478E+01 -.983E+01 -.330E+02 0.946E-02 -.511E-03 0.316E-02
0.249E+02 -.117E+03 -.230E+03 -.626E+01 0.122E+03 0.260E+03 -.186E+02 -.517E+01 -.298E+02 0.292E-02 -.929E-02 0.762E-03
-----------------------------------------------------------------------------------------------
0.676E+01 0.855E+01 0.250E+02 -.426E-13 0.000E+00 0.114E-12 -.678E+01 -.853E+01 -.250E+02 0.970E-02 -.216E-01 -.247E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24085 10.43355 10.27579 -0.017661 -0.031206 -0.014343
6.43572 11.40058 8.69827 0.006245 0.050661 -0.031840
6.94331 12.64255 8.65346 -0.010779 -0.034622 0.011730
5.18511 7.93683 10.62805 0.013030 0.027695 -0.034356
8.87112 9.76820 10.54160 -0.024874 -0.003625 -0.000162
3.95805 11.57374 11.17764 -0.019081 0.009507 0.010409
6.11511 10.94013 7.75556 0.006292 -0.008209 0.023780
7.04689 13.19853 7.71643 -0.002193 0.002969 -0.003243
7.27924 13.16189 9.55676 0.005297 0.003072 -0.001868
6.02556 7.23822 10.77048 0.005975 -0.005089 0.011873
4.85426 8.29538 11.61690 0.000642 0.011231 0.009565
4.35439 7.39558 10.15136 0.006284 -0.002519 0.002020
8.94729 8.67399 10.65006 -0.008183 -0.019540 -0.011780
8.96587 10.02735 9.47388 0.011939 0.004481 -0.021138
9.70542 10.23180 11.08756 0.010303 0.009273 0.016271
3.28306 10.70152 11.20555 -0.004001 -0.005280 -0.007576
3.66503 12.26958 11.97664 -0.006211 0.005283 0.007544
3.83496 12.08304 10.20631 0.004908 0.008856 -0.004527
5.56955 9.01115 9.76752 -0.006073 -0.025605 0.020823
7.65114 10.24431 11.10235 -0.002304 0.006779 0.010896
5.30987 11.18741 11.40882 0.030445 -0.004113 0.005924
-----------------------------------------------------------------------------------
total drift: -0.010574 -0.002954 -0.009935
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5407650042 eV
energy without entropy= -116.5526550100 energy(sigma->0) = -116.54472834
d Force = 0.5131858E-04[ 0.343E-05, 0.992E-04] d Energy = 0.5190355E-04-0.585E-06
d Force =-0.2080132E+00[-0.207E+00,-0.209E+00] d Ewald =-0.2080133E+00 0.698E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 240( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1444389E-03 (-0.5671701E-02)
number of electron 53.9999950 magnetization -0.0000000
augmentation part 2.4837929 magnetization -0.0000000
free energy = -0.116540909120E+03 energy without entropy= -0.116552811244E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 240( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.5439272E-04 (-0.8528774E-04)
number of electron 53.9999950 magnetization 0.0000000
augmentation part 2.4839497 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3707
1.3707
free energy = -0.116540963512E+03 energy without entropy= -0.116552865508E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 240( 3) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.2040706E-05 (-0.4678657E-05)
number of electron 53.9999950 magnetization 0.0000000
augmentation part 2.4839497 magnetization -0.0000001
free energy = -0.116540961472E+03 energy without entropy= -0.116552861662E+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 -93.7781 2 -58.4172 3 -58.8365 4 -59.5804 5 -59.5334
6 -59.5237 7 -41.8802 8 -42.0453 9 -42.0048 10 -41.8352
11 -41.8796 12 -41.8533 13 -41.7871 14 -41.8283 15 -41.7857
16 -41.7912 17 -41.7971 18 -41.7974 19 -80.3218 20 -80.2542
21 -80.2417
E-fermi : -6.0514 XC(G=0): -0.2564 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4527 1.00000
2 -24.8000 1.00000
3 -24.7638 1.00000
4 -18.7815 1.00000
5 -17.1366 1.00000
6 -16.7125 1.00000
7 -16.4228 1.00000
8 -14.1518 1.00000
9 -12.9132 1.00000
10 -11.8500 1.00000
11 -11.5735 1.00000
12 -11.3799 1.00000
13 -10.8691 1.00000
14 -10.8182 1.00000
15 -10.6739 1.00000
16 -10.4991 1.00000
17 -10.4282 1.00000
18 -10.2300 1.00000
19 -9.6483 1.00000
20 -8.2807 1.00000
21 -7.7430 1.00000
22 -7.5273 1.00000
23 -6.9103 1.00000
24 -6.8034 1.00000
25 -6.7055 1.00002
26 -6.6032 1.00034
27 -6.2195 0.99964
28 -1.6145 -0.00000
29 -0.5450 0.00000
30 -0.1836 0.00000
31 -0.1567 0.00000
32 0.0448 0.00000
33 0.1051 0.00000
34 0.1068 0.00000
35 0.2400 0.00000
36 0.2982 0.00000
37 0.2990 0.00000
38 0.3624 0.00000
39 0.4566 0.00000
40 0.4621 0.00000
41 0.4641 0.00000
42 0.4789 0.00000
43 0.5004 0.00000
44 0.5166 0.00000
45 0.5608 0.00000
46 0.5943 0.00000
47 0.6583 0.00000
48 0.6719 0.00000
49 0.6981 0.00000
50 0.7098 0.00000
51 0.7542 0.00000
52 0.7939 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4527 1.00000
2 -24.8000 1.00000
3 -24.7638 1.00000
4 -18.7815 1.00000
5 -17.1366 1.00000
6 -16.7125 1.00000
7 -16.4228 1.00000
8 -14.1518 1.00000
9 -12.9132 1.00000
10 -11.8500 1.00000
11 -11.5735 1.00000
12 -11.3799 1.00000
13 -10.8691 1.00000
14 -10.8182 1.00000
15 -10.6739 1.00000
16 -10.4991 1.00000
17 -10.4282 1.00000
18 -10.2300 1.00000
19 -9.6483 1.00000
20 -8.2807 1.00000
21 -7.7430 1.00000
22 -7.5273 1.00000
23 -6.9103 1.00000
24 -6.8034 1.00000
25 -6.7055 1.00002
26 -6.6032 1.00034
27 -6.2195 0.99964
28 -1.6145 -0.00000
29 -0.5450 0.00000
30 -0.1836 0.00000
31 -0.1567 0.00000
32 0.0448 0.00000
33 0.1051 0.00000
34 0.1068 0.00000
35 0.2400 0.00000
36 0.2982 0.00000
37 0.2990 0.00000
38 0.3624 0.00000
39 0.4566 0.00000
40 0.4621 0.00000
41 0.4641 0.00000
42 0.4789 0.00000
43 0.5004 0.00000
44 0.5166 0.00000
45 0.5609 0.00000
46 0.5943 0.00000
47 0.6583 0.00000
48 0.6719 0.00000
49 0.6981 0.00000
50 0.7098 0.00000
51 0.7543 0.00000
52 0.7939 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.000
27.406 38.251 -0.006 0.011 -0.000 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.000 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.000
27.406 38.251 -0.006 0.011 -0.000 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.000 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.575 -5.968 -0.681 1.202 -0.124 0.291 -0.507 0.055
-5.968 3.265 0.499 -0.887 0.088 -0.197 0.344 -0.037
-0.681 0.499 5.206 0.606 0.024 -1.631 -0.309 -0.009
1.202 -0.887 0.606 5.392 0.260 -0.308 -1.686 -0.127
-0.124 0.088 0.024 0.260 5.566 -0.010 -0.127 -1.794
0.291 -0.197 -1.631 -0.308 -0.010 0.535 0.135 0.003
-0.507 0.344 -0.309 -1.686 -0.127 0.135 0.549 0.054
0.055 -0.037 -0.009 -0.127 -1.794 0.003 0.054 0.604
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1157.88050 2158.36984 1305.07010 -24.04711 -209.02668 -226.18964
Hartree 1728.87563 2752.39709 2057.85456 -36.83873 -183.61189 -190.08237
E(xc) -215.74490 -215.46101 -215.62417 0.23268 -0.02213 0.01752
Local -3445.04739 -5478.84664 -3936.91228 60.76344 394.80390 414.91412
n-local -88.15963 -93.74729 -95.56090 -2.15172 -1.56917 -1.81690
augment 13.63652 15.32626 15.70511 0.53079 0.21818 0.41821
Kinetic 844.58186 857.98219 865.33847 1.47640 -0.80800 2.70806
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0332591 -3.0354140 -3.1849499 -0.0342530 -0.0158094 -0.0309998
in kB -0.4049849 -0.4052726 -0.4252379 -0.0045733 -0.0021108 -0.0041389
external PRESSURE = -0.4118318 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
-----------------------------------------------------------------------------------------------
-.105E+02 -.316E+02 0.498E+02 0.105E+02 0.326E+02 -.519E+02 0.971E-02 -.956E+00 0.217E+01 -.161E-02 -.345E-02 -.666E-02
0.167E+02 -.433E+01 0.143E+03 -.174E+02 0.192E+01 -.141E+03 0.681E+00 0.239E+01 -.220E+01 -.779E-03 -.623E-02 0.355E-03
-.653E+02 -.185E+03 0.882E+02 0.655E+02 0.185E+03 -.883E+02 -.142E+00 -.388E+00 0.153E+00 0.122E-02 0.734E-03 0.381E-02
0.840E+02 0.214E+03 -.720E+02 -.858E+02 -.219E+03 0.757E+02 0.182E+01 0.509E+01 -.374E+01 -.507E-02 0.368E-03 -.496E-02
-.232E+03 0.673E+02 0.236E+02 0.238E+03 -.694E+02 -.259E+02 -.587E+01 0.216E+01 0.236E+01 0.448E-02 0.466E-02 -.296E-02
0.221E+03 -.966E+02 -.337E+02 -.227E+03 0.985E+02 0.330E+02 0.625E+01 -.195E+01 0.784E+00 -.336E-02 -.289E-02 -.614E-02
0.184E+02 0.179E+02 0.811E+02 -.201E+02 -.203E+02 -.858E+02 0.164E+01 0.236E+01 0.478E+01 0.555E-03 -.462E-03 0.675E-03
-.127E+02 -.501E+02 0.622E+02 0.132E+02 0.530E+02 -.670E+02 -.529E+00 -.287E+01 0.486E+01 0.316E-03 0.284E-03 0.953E-03
-.299E+02 -.618E+02 -.315E+02 0.316E+02 0.645E+02 0.362E+02 -.174E+01 -.270E+01 -.470E+01 -.143E-03 -.808E-03 0.346E-03
-.365E+02 0.746E+02 -.161E+02 0.407E+02 -.781E+02 0.168E+02 -.424E+01 0.355E+01 -.731E+00 -.188E-02 -.252E-03 -.135E-02
0.357E+02 0.196E+02 -.706E+02 -.373E+02 -.179E+02 0.756E+02 0.169E+01 -.176E+01 -.503E+01 -.660E-03 -.602E-03 -.123E-02
0.609E+02 0.599E+02 0.220E+02 -.651E+02 -.626E+02 -.244E+02 0.425E+01 0.279E+01 0.244E+01 -.581E-03 0.141E-02 0.160E-03
-.407E+02 0.742E+02 -.599E+01 0.411E+02 -.798E+02 0.652E+01 -.406E+00 0.554E+01 -.549E+00 0.201E-02 0.618E-03 0.684E-03
-.484E+02 -.331E+01 0.652E+02 0.490E+02 0.463E+01 -.706E+02 -.553E+00 -.132E+01 0.539E+01 -.376E-03 -.131E-04 -.193E-04
-.802E+02 -.195E+02 -.324E+02 0.845E+02 0.219E+02 0.352E+02 -.429E+01 -.237E+01 -.282E+01 0.455E-03 0.187E-02 -.163E-02
0.763E+02 0.342E+02 -.107E+02 -.797E+02 -.386E+02 0.108E+02 0.343E+01 0.438E+01 -.137E+00 -.579E-03 -.773E-03 -.239E-03
0.447E+02 -.538E+02 -.543E+02 -.462E+02 0.574E+02 0.584E+02 0.151E+01 -.358E+01 -.413E+01 -.608E-03 0.896E-03 -.106E-02
0.453E+02 -.480E+02 0.493E+02 -.460E+02 0.506E+02 -.541E+02 0.657E+00 -.261E+01 0.487E+01 -.350E-03 -.196E-02 -.169E-02
0.778E+02 0.144E+03 0.206E+03 -.808E+02 -.143E+03 -.240E+03 0.292E+01 -.125E+01 0.339E+02 -.658E-02 -.855E-02 -.142E-01
-.143E+03 -.261E+02 -.208E+03 0.138E+03 0.360E+02 0.241E+03 0.478E+01 -.986E+01 -.330E+02 0.835E-02 -.545E-02 -.379E-02
0.250E+02 -.117E+03 -.230E+03 -.628E+01 0.122E+03 0.260E+03 -.187E+02 -.519E+01 -.298E+02 -.127E-01 -.130E-01 -.607E-02
-----------------------------------------------------------------------------------------------
0.679E+01 0.858E+01 0.251E+02 0.000E+00 -.568E-13 0.568E-13 -.678E+01 -.856E+01 -.250E+02 -.179E-01 -.336E-01 -.450E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24077 10.43388 10.27498 -0.016962 -0.014229 0.014457
6.43572 11.40132 8.69828 -0.026621 -0.021528 -0.049697
6.94298 12.64185 8.65216 0.019896 0.048897 0.015105
5.18632 7.93741 10.62800 0.010121 -0.002829 -0.015708
8.87027 9.76717 10.54150 -0.017389 -0.000159 0.002757
3.95795 11.57425 11.17831 -0.001004 0.013505 0.003575
6.11381 10.94002 7.75605 0.010911 -0.003876 0.030005
7.04616 13.19830 7.71499 -0.004141 -0.005029 0.002424
7.27895 13.16268 9.55498 0.004781 -0.003163 -0.007285
6.02768 7.23896 10.77175 -0.009561 0.010631 0.008448
4.85391 8.29577 11.61691 0.004994 0.006476 -0.002077
4.35629 7.39437 10.15097 0.017153 0.006600 0.007127
8.94452 8.67251 10.64823 -0.009574 -0.015398 -0.015490
8.96742 10.02870 9.47429 0.007042 0.001463 -0.013983
9.70489 10.22807 11.08956 0.007605 0.008204 0.014551
3.28339 10.70192 11.20409 -0.006440 -0.012074 -0.008223
3.66450 12.26797 11.97887 -0.005775 0.007834 0.008869
3.83522 12.08584 10.20795 0.003429 0.006963 0.000391
5.56991 9.01161 9.76808 -0.010986 -0.031397 0.001829
7.65063 10.24453 11.10224 0.008000 0.004742 0.004057
5.31051 11.18820 11.40881 0.014521 -0.005633 -0.001132
-----------------------------------------------------------------------------------
total drift: -0.006707 -0.009208 -0.008996
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5409614716 eV
energy without entropy= -116.5528616624 energy(sigma->0) = -116.54492820
d Force = 0.1960828E-03[ 0.750E-04, 0.317E-03] d Energy = 0.1964674E-03-0.385E-06
d Force =-0.3911867E+00[-0.389E+00,-0.393E+00] d Ewald =-0.3911863E+00-0.402E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000196 1 .order -0.000196 -0.000317 -0.000075
(g-gl).g = 0.754E-03 g.g = 0.741E-03 gl.gl = 0.745E-03
g(Force) = 0.741E-03 g(Stress)= 0.000E+00 ortho = 0.114E-04
gamma = 1.01264
trial = 0.42146
opt step = 0.55200 (harmonic = 0.55200) maximal distance =0.00367003
next E = -116.540973 (d E = -0.00021)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 241( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9882350E-05 (-0.5289841E-03)
number of electron 53.9999950 magnetization 0.0000000
augmentation part 2.4838470 magnetization 0.0000000
free energy = -0.116540973395E+03 energy without entropy= -0.116552877992E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 241( 2) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.4755527E-05 (-0.7873459E-05)
number of electron 53.9999950 magnetization 0.0000000
augmentation part 2.4838470 magnetization 0.0000000
free energy = -0.116540978150E+03 energy without entropy= -0.116552883318E+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 -93.7778 2 -58.4187 3 -58.8371 4 -59.5808 5 -59.5332
6 -59.5231 7 -41.8795 8 -42.0441 9 -42.0035 10 -41.8331
11 -41.8783 12 -41.8521 13 -41.7866 14 -41.8277 15 -41.7852
16 -41.7919 17 -41.7970 18 -41.7968 19 -80.3267 20 -80.2532
21 -80.2385
E-fermi : -6.0515 XC(G=0): -0.2564 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4530 1.00000
2 -24.8021 1.00000
3 -24.7616 1.00000
4 -18.7845 1.00000
5 -17.1361 1.00000
6 -16.7123 1.00000
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9 -12.9129 1.00000
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12 -11.3800 1.00000
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14 -10.8188 1.00000
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17 -10.4278 1.00000
18 -10.2283 1.00000
19 -9.6506 1.00000
20 -8.2801 1.00000
21 -7.7430 1.00000
22 -7.5277 1.00000
23 -6.9122 1.00000
24 -6.8032 1.00000
25 -6.7059 1.00002
26 -6.6025 1.00034
27 -6.2196 0.99964
28 -1.6136 -0.00000
29 -0.5448 0.00000
30 -0.1835 0.00000
31 -0.1559 0.00000
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43 0.5004 0.00000
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46 0.5949 0.00000
47 0.6562 0.00000
48 0.6707 0.00000
49 0.6963 0.00000
50 0.7119 0.00000
51 0.7538 0.00000
52 0.7927 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4530 1.00000
2 -24.8021 1.00000
3 -24.7616 1.00000
4 -18.7845 1.00000
5 -17.1361 1.00000
6 -16.7123 1.00000
7 -16.4220 1.00000
8 -14.1519 1.00000
9 -12.9129 1.00000
10 -11.8515 1.00000
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12 -11.3800 1.00000
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15 -10.6730 1.00000
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17 -10.4278 1.00000
18 -10.2283 1.00000
19 -9.6506 1.00000
20 -8.2801 1.00000
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22 -7.5277 1.00000
23 -6.9122 1.00000
24 -6.8032 1.00000
25 -6.7059 1.00002
26 -6.6025 1.00034
27 -6.2196 0.99964
28 -1.6136 -0.00000
29 -0.5448 0.00000
30 -0.1835 0.00000
31 -0.1559 0.00000
32 0.0449 0.00000
33 0.1057 0.00000
34 0.1073 0.00000
35 0.2404 0.00000
36 0.2969 0.00000
37 0.2993 0.00000
38 0.3624 0.00000
39 0.4597 0.00000
40 0.4618 0.00000
41 0.4646 0.00000
42 0.4785 0.00000
43 0.5004 0.00000
44 0.5164 0.00000
45 0.5606 0.00000
46 0.5949 0.00000
47 0.6562 0.00000
48 0.6707 0.00000
49 0.6963 0.00000
50 0.7119 0.00000
51 0.7538 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.000
27.406 38.251 -0.006 0.011 -0.000 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.000 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.000
27.406 38.251 -0.006 0.011 -0.000 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.000 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.583 -5.972 -0.686 1.199 -0.123 0.293 -0.507 0.054
-5.972 3.267 0.503 -0.886 0.088 -0.199 0.343 -0.036
-0.686 0.503 5.213 0.606 0.026 -1.633 -0.309 -0.010
1.199 -0.886 0.606 5.393 0.262 -0.308 -1.686 -0.128
-0.123 0.088 0.026 0.262 5.567 -0.010 -0.128 -1.794
0.293 -0.199 -1.633 -0.308 -0.010 0.536 0.135 0.003
-0.507 0.343 -0.309 -1.686 -0.128 0.135 0.549 0.054
0.054 -0.036 -0.010 -0.128 -1.794 0.003 0.054 0.604
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
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0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
------------------------ 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 1157.65422 2158.65949 1305.12709 -24.12833 -209.14384 -226.23475
Hartree 1728.77432 2752.52331 2057.96460 -36.97694 -183.65739 -190.10734
E(xc) -215.74492 -215.46055 -215.62416 0.23275 -0.02230 0.01735
Local -3444.73746 -5479.22762 -3937.09896 61.00094 394.95795 414.97865
n-local -88.16104 -93.73854 -95.55632 -2.15073 -1.57054 -1.81539
augment 13.63720 15.32508 15.70504 0.53082 0.21824 0.41821
Kinetic 844.60017 857.96706 865.34798 1.47301 -0.79776 2.71386
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0333681 -3.0076308 -3.1905790 -0.0184848 -0.0156545 -0.0294052
in kB -0.4049995 -0.4015632 -0.4259894 -0.0024680 -0.0020901 -0.0039260
external PRESSURE = -0.4108507 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
-----------------------------------------------------------------------------------------------
-.105E+02 -.317E+02 0.498E+02 0.104E+02 0.326E+02 -.520E+02 0.694E-02 -.952E+00 0.217E+01 -.101E-02 -.525E-03 -.178E-02
0.167E+02 -.429E+01 0.143E+03 -.174E+02 0.187E+01 -.141E+03 0.676E+00 0.238E+01 -.220E+01 -.352E-03 -.517E-02 -.542E-03
-.654E+02 -.185E+03 0.882E+02 0.655E+02 0.185E+03 -.884E+02 -.141E+00 -.380E+00 0.155E+00 0.318E-02 0.491E-02 0.259E-02
0.839E+02 0.214E+03 -.720E+02 -.858E+02 -.219E+03 0.757E+02 0.183E+01 0.509E+01 -.374E+01 -.596E-02 -.431E-02 -.599E-03
-.232E+03 0.673E+02 0.236E+02 0.238E+03 -.695E+02 -.260E+02 -.587E+01 0.217E+01 0.236E+01 0.268E-02 0.379E-02 -.190E-02
0.221E+03 -.966E+02 -.338E+02 -.227E+03 0.985E+02 0.330E+02 0.625E+01 -.194E+01 0.781E+00 0.171E-03 -.328E-02 -.386E-02
0.184E+02 0.179E+02 0.811E+02 -.201E+02 -.203E+02 -.858E+02 0.164E+01 0.236E+01 0.477E+01 0.137E-03 -.862E-03 -.473E-03
-.127E+02 -.501E+02 0.622E+02 0.132E+02 0.530E+02 -.670E+02 -.528E+00 -.287E+01 0.485E+01 0.478E-03 0.662E-03 0.673E-03
-.299E+02 -.618E+02 -.314E+02 0.316E+02 0.645E+02 0.361E+02 -.174E+01 -.271E+01 -.469E+01 0.169E-03 -.834E-04 0.295E-03
-.365E+02 0.746E+02 -.161E+02 0.407E+02 -.781E+02 0.169E+02 -.424E+01 0.355E+01 -.733E+00 -.174E-02 -.529E-03 -.769E-03
0.357E+02 0.197E+02 -.706E+02 -.374E+02 -.179E+02 0.756E+02 0.169E+01 -.176E+01 -.503E+01 -.701E-03 -.831E-03 -.815E-03
0.609E+02 0.599E+02 0.220E+02 -.651E+02 -.627E+02 -.244E+02 0.424E+01 0.279E+01 0.244E+01 -.498E-03 0.712E-03 0.474E-03
-.407E+02 0.742E+02 -.595E+01 0.411E+02 -.798E+02 0.648E+01 -.403E+00 0.554E+01 -.546E+00 0.143E-02 0.497E-03 0.490E-03
-.484E+02 -.335E+01 0.651E+02 0.490E+02 0.468E+01 -.705E+02 -.557E+00 -.133E+01 0.539E+01 -.211E-03 0.304E-04 -.426E-04
-.802E+02 -.195E+02 -.324E+02 0.845E+02 0.218E+02 0.353E+02 -.429E+01 -.236E+01 -.282E+01 0.334E-03 0.141E-02 -.116E-02
0.763E+02 0.342E+02 -.107E+02 -.797E+02 -.386E+02 0.108E+02 0.343E+01 0.438E+01 -.133E+00 -.154E-03 -.552E-03 -.139E-03
0.447E+02 -.538E+02 -.543E+02 -.462E+02 0.573E+02 0.585E+02 0.151E+01 -.357E+01 -.413E+01 -.201E-03 0.423E-03 -.837E-03
0.453E+02 -.480E+02 0.492E+02 -.460E+02 0.507E+02 -.541E+02 0.656E+00 -.261E+01 0.487E+01 -.179E-03 -.153E-02 -.109E-02
0.779E+02 0.144E+03 0.206E+03 -.808E+02 -.143E+03 -.240E+03 0.293E+01 -.125E+01 0.339E+02 -.591E-02 -.690E-02 -.955E-02
-.143E+03 -.262E+02 -.208E+03 0.138E+03 0.361E+02 0.241E+03 0.478E+01 -.987E+01 -.330E+02 0.684E-02 -.392E-02 -.172E-02
0.250E+02 -.117E+03 -.230E+03 -.628E+01 0.122E+03 0.260E+03 -.187E+02 -.520E+01 -.298E+02 -.109E-01 -.918E-02 -.258E-02
-----------------------------------------------------------------------------------------------
0.679E+01 0.858E+01 0.251E+02 -.711E-13 -.142E-13 0.000E+00 -.678E+01 -.856E+01 -.251E+02 -.123E-01 -.252E-01 -.233E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24075 10.43397 10.27473 -0.016661 -0.008843 0.023885
6.43572 11.40155 8.69828 -0.037981 -0.044745 -0.055357
6.94287 12.64163 8.65176 0.028748 0.074560 0.017028
5.18670 7.93759 10.62798 0.010468 -0.010857 -0.008522
8.87001 9.76685 10.54147 -0.015028 0.001479 0.003603
3.95792 11.57440 11.17852 0.004119 0.015138 0.000920
6.11341 10.93999 7.75620 0.012574 -0.002350 0.031992
7.04594 13.19824 7.71455 -0.004896 -0.007994 0.003975
7.27886 13.16292 9.55443 0.004237 -0.006039 -0.009273
6.02834 7.23920 10.77215 -0.014657 0.015578 0.006921
4.85381 8.29590 11.61692 0.006643 0.004890 -0.006278
4.35688 7.39399 10.15085 0.020748 0.009591 0.008438
8.94366 8.67205 10.64766 -0.009580 -0.014203 -0.016380
8.96790 10.02912 9.47441 0.005227 -0.000153 -0.011212
9.70472 10.22692 11.09018 0.006096 0.007941 0.013150
3.28349 10.70205 11.20364 -0.007421 -0.014350 -0.008307
3.66433 12.26747 11.97956 -0.005728 0.008675 0.008813
3.83530 12.08671 10.20846 0.002770 0.005537 0.001935
5.57003 9.01175 9.76825 -0.012255 -0.032438 -0.003555
7.65048 10.24460 11.10220 0.010989 0.003831 0.002366
5.31071 11.18845 11.40880 0.011588 -0.005247 -0.004142
-----------------------------------------------------------------------------------
total drift: -0.003770 -0.003899 -0.006302
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5409781502 eV
energy without entropy= -116.5528833178 energy(sigma->0) = -116.54494654
d Force = 0.1061269E-04[-0.201E-05, 0.232E-04] d Energy = 0.1667858E-04-0.607E-05
d Force =-0.1203593E+00[-0.120E+00,-0.121E+00] d Ewald =-0.1203592E+00-0.115E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 242( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1691573E-03 (-0.3664396E-02)
number of electron 53.9999951 magnetization 0.0000000
augmentation part 2.4837970 magnetization 0.0000000
free energy = -0.116541142552E+03 energy without entropy= -0.116553048438E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 242( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2826285E-04 (-0.5385896E-04)
number of electron 53.9999951 magnetization -0.0000000
augmentation part 2.4839538 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6156
1.6156
free energy = -0.116541170815E+03 energy without entropy= -0.116553075673E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 242( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1509832E-05 (-0.2875445E-05)
number of electron 53.9999951 magnetization -0.0000000
augmentation part 2.4839538 magnetization 0.0000000
free energy = -0.116541172325E+03 energy without entropy= -0.116553075012E+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 -93.7773 2 -58.4181 3 -58.8373 4 -59.5816 5 -59.5341
6 -59.5251 7 -41.8897 8 -42.0455 9 -42.0104 10 -41.8312
11 -41.8731 12 -41.8511 13 -41.7832 14 -41.8237 15 -41.7804
16 -41.7915 17 -41.7980 18 -41.7971 19 -80.3270 20 -80.2524
21 -80.2390
E-fermi : -6.0513 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 -25.4547 1.00000
2 -24.8062 1.00000
3 -24.7599 1.00000
4 -18.7824 1.00000
5 -17.1351 1.00000
6 -16.7109 1.00000
7 -16.4205 1.00000
8 -14.1564 1.00000
9 -12.9140 1.00000
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11 -11.5706 1.00000
12 -11.3803 1.00000
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14 -10.8194 1.00000
15 -10.6714 1.00000
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17 -10.4274 1.00000
18 -10.2261 1.00000
19 -9.6541 1.00000
20 -8.2817 1.00000
21 -7.7421 1.00000
22 -7.5274 1.00000
23 -6.9105 1.00000
24 -6.8029 1.00000
25 -6.7054 1.00002
26 -6.6027 1.00034
27 -6.2194 0.99964
28 -1.6167 -0.00000
29 -0.5445 0.00000
30 -0.1826 0.00000
31 -0.1547 0.00000
32 0.0453 0.00000
33 0.1043 0.00000
34 0.1076 0.00000
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38 0.3637 0.00000
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48 0.6677 0.00000
49 0.6894 0.00000
50 0.7113 0.00000
51 0.7497 0.00000
52 0.7901 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 -24.8062 1.00000
3 -24.7599 1.00000
4 -18.7824 1.00000
5 -17.1351 1.00000
6 -16.7109 1.00000
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8 -14.1564 1.00000
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13 -10.8692 1.00000
14 -10.8194 1.00000
15 -10.6714 1.00000
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18 -10.2261 1.00000
19 -9.6541 1.00000
20 -8.2817 1.00000
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22 -7.5274 1.00000
23 -6.9105 1.00000
24 -6.8029 1.00000
25 -6.7054 1.00002
26 -6.6027 1.00034
27 -6.2194 0.99964
28 -1.6167 -0.00000
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48 0.6677 0.00000
49 0.6894 0.00000
50 0.7113 0.00000
51 0.7497 0.00000
52 0.7901 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.000
27.406 38.251 -0.006 0.011 -0.000 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.000 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.000
27.406 38.251 -0.006 0.011 -0.000 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.000 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.580 -5.971 -0.686 1.202 -0.126 0.293 -0.508 0.055
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-0.686 0.502 5.214 0.607 0.026 -1.634 -0.309 -0.010
1.202 -0.887 0.607 5.394 0.260 -0.309 -1.687 -0.128
-0.126 0.090 0.026 0.260 5.563 -0.010 -0.128 -1.792
0.293 -0.199 -1.634 -0.309 -0.010 0.536 0.135 0.003
-0.508 0.344 -0.309 -1.687 -0.128 0.135 0.549 0.054
0.055 -0.037 -0.010 -0.128 -1.792 0.003 0.054 0.604
total augmentation occupancy for first ion, spin component: 2
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0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
------------------------ 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 1156.88483 2159.17815 1305.40997 -24.49605 -209.11217 -226.26987
Hartree 1728.29493 2752.82595 2058.13555 -37.30249 -183.66962 -190.10828
E(xc) -215.74393 -215.45845 -215.62296 0.23277 -0.02259 0.01709
Local -3443.53127 -5480.03027 -3937.54114 61.69033 394.95578 415.01160
n-local -88.16412 -93.72828 -95.55725 -2.15584 -1.56457 -1.81572
augment 13.63925 15.32318 15.70464 0.53235 0.21706 0.41826
Kinetic 844.60876 857.91199 865.34870 1.48610 -0.81306 2.72126
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0674056 -3.0335822 -3.1783430 -0.0128249 -0.0091592 -0.0256726
in kB -0.4095440 -0.4050281 -0.4243558 -0.0017123 -0.0012229 -0.0034277
external PRESSURE = -0.4129759 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
-----------------------------------------------------------------------------------------------
-.104E+02 -.317E+02 0.500E+02 0.104E+02 0.327E+02 -.521E+02 0.144E-01 -.944E+00 0.215E+01 -.215E-02 -.294E-02 -.249E-02
0.167E+02 -.440E+01 0.143E+03 -.174E+02 0.200E+01 -.141E+03 0.685E+00 0.239E+01 -.218E+01 -.159E-03 -.254E-03 0.180E-02
-.654E+02 -.185E+03 0.882E+02 0.655E+02 0.185E+03 -.884E+02 -.153E+00 -.396E+00 0.146E+00 -.928E-03 -.908E-03 0.252E-02
0.839E+02 0.214E+03 -.721E+02 -.857E+02 -.219E+03 0.759E+02 0.182E+01 0.509E+01 -.373E+01 -.303E-02 0.241E-02 -.401E-02
-.232E+03 0.674E+02 0.237E+02 0.238E+03 -.696E+02 -.260E+02 -.585E+01 0.217E+01 0.236E+01 0.153E-02 0.255E-02 -.784E-03
0.221E+03 -.965E+02 -.339E+02 -.227E+03 0.985E+02 0.331E+02 0.625E+01 -.195E+01 0.777E+00 -.276E-02 -.164E-02 -.315E-02
0.185E+02 0.180E+02 0.811E+02 -.202E+02 -.204E+02 -.859E+02 0.165E+01 0.237E+01 0.478E+01 -.270E-03 -.780E-03 -.628E-03
-.126E+02 -.501E+02 0.622E+02 0.131E+02 0.529E+02 -.671E+02 -.524E+00 -.287E+01 0.486E+01 0.861E-04 0.458E-03 0.278E-03
-.299E+02 -.618E+02 -.314E+02 0.317E+02 0.645E+02 0.361E+02 -.174E+01 -.271E+01 -.470E+01 -.167E-03 -.695E-04 0.730E-03
-.365E+02 0.745E+02 -.162E+02 0.408E+02 -.781E+02 0.169E+02 -.423E+01 0.354E+01 -.739E+00 -.113E-02 0.166E-04 -.111E-02
0.357E+02 0.197E+02 -.706E+02 -.374E+02 -.179E+02 0.756E+02 0.170E+01 -.176E+01 -.502E+01 -.376E-03 -.234E-04 -.106E-02
0.608E+02 0.600E+02 0.220E+02 -.650E+02 -.627E+02 -.244E+02 0.424E+01 0.279E+01 0.244E+01 -.511E-03 0.119E-02 -.162E-03
-.406E+02 0.743E+02 -.586E+01 0.410E+02 -.798E+02 0.637E+01 -.396E+00 0.553E+01 -.538E+00 0.111E-02 0.278E-03 0.670E-03
-.485E+02 -.345E+01 0.651E+02 0.491E+02 0.478E+01 -.704E+02 -.568E+00 -.133E+01 0.538E+01 -.393E-03 -.130E-03 -.113E-03
-.802E+02 -.193E+02 -.325E+02 0.844E+02 0.217E+02 0.353E+02 -.429E+01 -.235E+01 -.282E+01 0.181E-03 0.129E-02 -.917E-03
0.763E+02 0.342E+02 -.106E+02 -.797E+02 -.386E+02 0.107E+02 0.343E+01 0.438E+01 -.124E+00 -.432E-03 -.276E-03 -.980E-04
0.447E+02 -.536E+02 -.544E+02 -.462E+02 0.572E+02 0.585E+02 0.152E+01 -.356E+01 -.414E+01 -.433E-03 0.630E-03 -.731E-03
0.453E+02 -.481E+02 0.492E+02 -.459E+02 0.507E+02 -.540E+02 0.655E+00 -.262E+01 0.487E+01 -.476E-03 -.125E-02 -.112E-02
0.780E+02 0.144E+03 0.206E+03 -.809E+02 -.143E+03 -.240E+03 0.293E+01 -.128E+01 0.339E+02 -.323E-02 -.152E-02 -.837E-02
-.143E+03 -.264E+02 -.208E+03 0.138E+03 0.363E+02 0.241E+03 0.479E+01 -.991E+01 -.330E+02 -.444E-03 -.389E-02 -.487E-03
0.250E+02 -.117E+03 -.230E+03 -.635E+01 0.122E+03 0.260E+03 -.187E+02 -.522E+01 -.298E+02 -.886E-02 -.604E-02 -.132E-02
-----------------------------------------------------------------------------------------------
0.677E+01 0.864E+01 0.251E+02 -.426E-13 0.284E-13 0.568E-13 -.676E+01 -.863E+01 -.251E+02 -.228E-01 -.109E-01 -.205E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24047 10.43412 10.27439 -0.008024 0.000726 0.025537
6.43525 11.40158 8.69760 -0.017523 -0.011004 -0.018930
6.94297 12.64201 8.65095 0.007085 0.036114 0.001895
5.18779 7.93791 10.62783 -0.001710 -0.025695 0.017933
8.86915 9.76605 10.54143 0.003595 0.001298 0.002774
3.95789 11.57499 11.17906 0.013168 0.007323 -0.000138
6.11255 10.93987 7.75699 0.005094 -0.012607 0.001051
7.04530 13.19796 7.71346 -0.002766 -0.004264 0.000457
7.27869 13.16346 9.55291 0.011006 0.000837 0.005435
6.02982 7.23998 10.77323 -0.016724 0.019400 0.005696
4.85362 8.29627 11.61685 0.010824 -0.000928 -0.017152
4.35864 7.39316 10.15065 0.022611 0.009868 0.009153
8.94136 8.67070 10.64602 -0.010935 -0.005831 -0.018933
8.96918 10.03018 9.47459 0.000571 -0.003078 0.000617
9.70438 10.22409 11.09192 -0.002350 0.001378 0.007258
3.28365 10.70219 11.20238 -0.002244 -0.010195 -0.008656
3.66384 12.26630 11.98143 -0.003370 0.008489 0.008693
3.83553 12.08899 10.20977 0.002794 0.005363 0.005293
5.57016 9.01170 9.76865 -0.007062 -0.020005 -0.020375
7.65021 10.24482 11.10214 0.008619 0.003840 -0.004242
5.31136 11.18900 11.40875 -0.012659 -0.001027 -0.003364
-----------------------------------------------------------------------------------
total drift: -0.007974 -0.006210 -0.006665
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5411723247 eV
energy without entropy= -116.5530750120 energy(sigma->0) = -116.54513989
d Force = 0.1872144E-03[ 0.121E-03, 0.254E-03] d Energy = 0.1941745E-03-0.696E-05
d Force =-0.3216585E-01[-0.309E-01,-0.334E-01] d Ewald =-0.3216551E-01-0.338E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000194 1 .order -0.000187 -0.000254 -0.000121
(g-gl).g = 0.945E-03 g.g = 0.995E-03 gl.gl = 0.741E-03
g(Force) = 0.995E-03 g(Stress)= 0.000E+00 ortho =-0.154E-04
gamma = 1.27504
trial = 0.26027
opt step = 0.49615 (harmonic = 0.49615) maximal distance =0.00433853
next E = -116.541220 (d E = -0.00024)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 243( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2970889E-04 (-0.2985374E-02)
number of electron 53.9999953 magnetization -0.0000000
augmentation part 2.4837683 magnetization 0.0000000
free energy = -0.116541200524E+03 energy without entropy= -0.116553105092E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 243( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2719211E-04 (-0.4398742E-04)
number of electron 53.9999953 magnetization -0.0000000
augmentation part 2.4839457 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4970
1.4970
free energy = -0.116541227716E+03 energy without entropy= -0.116553131938E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 243( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1059093E-06 (-0.1937066E-05)
number of electron 53.9999953 magnetization -0.0000000
augmentation part 2.4839457 magnetization -0.0000000
free energy = -0.116541227822E+03 energy without entropy= -0.116553129678E+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 -93.7771 2 -58.4182 3 -58.8377 4 -59.5822 5 -59.5338
6 -59.5261 7 -41.8986 8 -42.0468 9 -42.0160 10 -41.8293
11 -41.8681 12 -41.8494 13 -41.7802 14 -41.8196 15 -41.7756
16 -41.7914 17 -41.7997 18 -41.7977 19 -80.3306 20 -80.2521
21 -80.2388
E-fermi : -6.0515 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 -25.4568 1.00000
2 -24.8108 1.00000
3 -24.7582 1.00000
4 -18.7809 1.00000
5 -17.1342 1.00000
6 -16.7099 1.00000
7 -16.4190 1.00000
8 -14.1603 1.00000
9 -12.9150 1.00000
10 -11.8565 1.00000
11 -11.5691 1.00000
12 -11.3806 1.00000
13 -10.8693 1.00000
14 -10.8200 1.00000
15 -10.6700 1.00000
16 -10.4978 1.00000
17 -10.4271 1.00000
18 -10.2239 1.00000
19 -9.6576 1.00000
20 -8.2833 1.00000
21 -7.7416 1.00000
22 -7.5273 1.00000
23 -6.9091 1.00000
24 -6.8029 1.00000
25 -6.7054 1.00002
26 -6.6030 1.00034
27 -6.2196 0.99964
28 -1.6195 -0.00000
29 -0.5441 0.00000
30 -0.1818 0.00000
31 -0.1535 0.00000
32 0.0458 0.00000
33 0.1043 0.00000
34 0.1069 0.00000
35 0.2398 0.00000
36 0.2932 0.00000
37 0.2951 0.00000
38 0.3657 0.00000
39 0.4554 0.00000
40 0.4625 0.00000
41 0.4649 0.00000
42 0.4774 0.00000
43 0.5012 0.00000
44 0.5167 0.00000
45 0.5548 0.00000
46 0.5926 0.00000
47 0.6491 0.00000
48 0.6671 0.00000
49 0.6854 0.00000
50 0.7113 0.00000
51 0.7447 0.00000
52 0.7904 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 -24.8108 1.00000
3 -24.7582 1.00000
4 -18.7809 1.00000
5 -17.1342 1.00000
6 -16.7099 1.00000
7 -16.4190 1.00000
8 -14.1603 1.00000
9 -12.9150 1.00000
10 -11.8565 1.00000
11 -11.5691 1.00000
12 -11.3806 1.00000
13 -10.8693 1.00000
14 -10.8200 1.00000
15 -10.6700 1.00000
16 -10.4978 1.00000
17 -10.4271 1.00000
18 -10.2239 1.00000
19 -9.6576 1.00000
20 -8.2833 1.00000
21 -7.7416 1.00000
22 -7.5273 1.00000
23 -6.9091 1.00000
24 -6.8029 1.00000
25 -6.7054 1.00002
26 -6.6030 1.00034
27 -6.2196 0.99964
28 -1.6195 -0.00000
29 -0.5441 0.00000
30 -0.1818 0.00000
31 -0.1535 0.00000
32 0.0458 0.00000
33 0.1043 0.00000
34 0.1069 0.00000
35 0.2398 0.00000
36 0.2932 0.00000
37 0.2951 0.00000
38 0.3657 0.00000
39 0.4554 0.00000
40 0.4625 0.00000
41 0.4649 0.00000
42 0.4774 0.00000
43 0.5012 0.00000
44 0.5167 0.00000
45 0.5548 0.00000
46 0.5926 0.00000
47 0.6491 0.00000
48 0.6671 0.00000
49 0.6854 0.00000
50 0.7113 0.00000
51 0.7447 0.00000
52 0.7904 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.251 -0.006 0.011 -0.000 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.251 -0.006 0.011 -0.000 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.582 -5.972 -0.688 1.204 -0.128 0.294 -0.508 0.056
-5.972 3.267 0.504 -0.888 0.091 -0.199 0.344 -0.038
-0.688 0.504 5.217 0.609 0.026 -1.635 -0.310 -0.011
1.204 -0.888 0.609 5.395 0.260 -0.309 -1.687 -0.127
-0.128 0.091 0.026 0.260 5.561 -0.011 -0.127 -1.792
0.294 -0.199 -1.635 -0.309 -0.011 0.536 0.135 0.003
-0.508 0.344 -0.310 -1.687 -0.127 0.135 0.549 0.054
0.056 -0.038 -0.011 -0.127 -1.792 0.003 0.054 0.604
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
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0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
------------------------ 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 1156.18618 2159.64855 1305.66527 -24.82895 -209.08369 -226.30063
Hartree 1727.85845 2753.11033 2058.29636 -37.59703 -183.67912 -190.10591
E(xc) -215.74265 -215.45626 -215.62152 0.23275 -0.02285 0.01685
Local -3442.42984 -5480.77027 -3937.94244 62.31110 394.95359 415.03674
n-local -88.16621 -93.72103 -95.55784 -2.15967 -1.55849 -1.81589
augment 13.64184 15.32199 15.70491 0.53365 0.21605 0.41826
Kinetic 844.62091 857.86159 865.35295 1.49668 -0.82666 2.72772
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0871666 -3.0609520 -3.1581794 -0.0114602 -0.0011723 -0.0228562
in kB -0.4121824 -0.4086823 -0.4216636 -0.0015301 -0.0001565 -0.0030516
external PRESSURE = -0.4141761 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
-----------------------------------------------------------------------------------------------
-.104E+02 -.318E+02 0.501E+02 0.103E+02 0.328E+02 -.522E+02 0.215E-01 -.940E+00 0.214E+01 -.239E-02 -.178E-02 -.244E-02
0.167E+02 -.449E+01 0.143E+03 -.174E+02 0.212E+01 -.141E+03 0.691E+00 0.239E+01 -.216E+01 0.285E-03 0.221E-03 0.269E-02
-.654E+02 -.185E+03 0.882E+02 0.656E+02 0.185E+03 -.884E+02 -.163E+00 -.409E+00 0.136E+00 -.103E-02 -.165E-02 0.330E-02
0.839E+02 0.214E+03 -.722E+02 -.857E+02 -.219E+03 0.760E+02 0.181E+01 0.509E+01 -.373E+01 -.409E-02 0.186E-02 -.335E-02
-.232E+03 0.675E+02 0.237E+02 0.238E+03 -.697E+02 -.261E+02 -.584E+01 0.218E+01 0.236E+01 0.179E-02 0.344E-02 -.111E-02
0.221E+03 -.965E+02 -.339E+02 -.227E+03 0.984E+02 0.332E+02 0.625E+01 -.195E+01 0.773E+00 -.260E-02 -.197E-02 -.331E-02
0.186E+02 0.180E+02 0.811E+02 -.202E+02 -.204E+02 -.859E+02 0.166E+01 0.238E+01 0.479E+01 -.259E-03 -.745E-03 -.540E-03
-.126E+02 -.500E+02 0.622E+02 0.131E+02 0.529E+02 -.671E+02 -.520E+00 -.286E+01 0.486E+01 0.635E-04 0.379E-03 0.345E-03
-.299E+02 -.618E+02 -.314E+02 0.317E+02 0.646E+02 0.362E+02 -.174E+01 -.272E+01 -.471E+01 -.230E-03 -.190E-03 0.781E-03
-.366E+02 0.745E+02 -.163E+02 0.408E+02 -.780E+02 0.170E+02 -.423E+01 0.354E+01 -.745E+00 -.118E-02 -.726E-04 -.103E-02
0.358E+02 0.197E+02 -.705E+02 -.375E+02 -.179E+02 0.755E+02 0.170E+01 -.176E+01 -.501E+01 -.551E-03 0.429E-04 -.975E-03
0.608E+02 0.600E+02 0.220E+02 -.650E+02 -.628E+02 -.244E+02 0.423E+01 0.280E+01 0.244E+01 -.637E-03 0.116E-02 -.136E-03
-.405E+02 0.743E+02 -.577E+01 0.409E+02 -.798E+02 0.627E+01 -.389E+00 0.553E+01 -.530E+00 0.109E-02 0.601E-03 0.573E-03
-.486E+02 -.354E+01 0.650E+02 0.492E+02 0.487E+01 -.704E+02 -.578E+00 -.134E+01 0.537E+01 -.403E-03 -.263E-04 0.178E-03
-.801E+02 -.192E+02 -.326E+02 0.844E+02 0.215E+02 0.354E+02 -.428E+01 -.234E+01 -.283E+01 -.480E-04 0.124E-02 -.108E-02
0.762E+02 0.342E+02 -.105E+02 -.797E+02 -.386E+02 0.106E+02 0.343E+01 0.438E+01 -.116E+00 -.206E-03 0.763E-05 -.165E-03
0.447E+02 -.535E+02 -.545E+02 -.462E+02 0.571E+02 0.586E+02 0.152E+01 -.356E+01 -.414E+01 -.354E-03 0.393E-03 -.930E-03
0.453E+02 -.482E+02 0.491E+02 -.459E+02 0.508E+02 -.540E+02 0.653E+00 -.263E+01 0.486E+01 -.452E-03 -.139E-02 -.808E-03
0.780E+02 0.144E+03 0.206E+03 -.810E+02 -.142E+03 -.240E+03 0.293E+01 -.130E+01 0.339E+02 -.390E-02 0.765E-05 -.867E-02
-.143E+03 -.265E+02 -.208E+03 0.138E+03 0.365E+02 0.241E+03 0.479E+01 -.994E+01 -.330E+02 0.436E-03 -.299E-02 -.142E-02
0.251E+02 -.117E+03 -.230E+03 -.642E+01 0.122E+03 0.260E+03 -.187E+02 -.524E+01 -.297E+02 -.113E-01 -.500E-02 -.159E-02
-----------------------------------------------------------------------------------------------
0.676E+01 0.870E+01 0.251E+02 0.426E-13 0.284E-13 0.000E+00 -.674E+01 -.870E+01 -.250E+02 -.259E-01 -.647E-02 -.197E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24022 10.43424 10.27408 0.000541 0.007916 0.027177
6.43482 11.40160 8.69698 0.000097 0.020753 0.014459
6.94307 12.64236 8.65022 -0.012857 0.002042 -0.012377
5.18877 7.93820 10.62770 -0.012027 -0.038623 0.041306
8.86837 9.76533 10.54140 0.020236 -0.000995 0.002746
3.95786 11.57553 11.17955 0.021652 0.000141 -0.001934
6.11176 10.93977 7.75770 -0.002225 -0.022293 -0.027955
7.04473 13.19771 7.71248 -0.000920 -0.000590 -0.003250
7.27853 13.16395 9.55153 0.017029 0.007113 0.019051
6.03116 7.24069 10.77422 -0.018471 0.022755 0.004298
4.85344 8.29661 11.61679 0.014658 -0.005981 -0.027214
4.36023 7.39240 10.15046 0.024131 0.010224 0.009520
8.93928 8.66949 10.64452 -0.012156 0.001762 -0.020950
8.97035 10.03115 9.47475 -0.004165 -0.006196 0.011339
9.70407 10.22152 11.09349 -0.010525 -0.004278 0.001268
3.28379 10.70232 11.20124 0.002295 -0.006224 -0.008910
3.66339 12.26525 11.98313 -0.001295 0.008643 0.008277
3.83574 12.09105 10.21096 0.002494 0.004764 0.008364
5.57028 9.01165 9.76901 -0.002922 -0.009794 -0.033531
7.64998 10.24502 11.10208 0.005490 0.004340 -0.009100
5.31195 11.18951 11.40869 -0.031060 0.004520 -0.002583
-----------------------------------------------------------------------------------
total drift: -0.008252 -0.006933 -0.004517
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5412278217 eV
energy without entropy= -116.5531296780 energy(sigma->0) = -116.54519511
d Force = 0.5520759E-04[ 0.108E-05, 0.109E-03] d Energy = 0.5549708E-04-0.289E-06
d Force =-0.2704380E-01[-0.260E-01,-0.280E-01] d Ewald =-0.2704355E-01-0.251E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 244( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1625687E-03 (-0.2571493E-02)
number of electron 53.9999955 magnetization -0.0000000
augmentation part 2.4838566 magnetization -0.0000000
free energy = -0.116541390285E+03 energy without entropy= -0.116553300893E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 244( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2009348E-04 (-0.3346310E-04)
number of electron 53.9999955 magnetization -0.0000000
augmentation part 2.4838934 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5991
1.5991
free energy = -0.116541410378E+03 energy without entropy= -0.116553319652E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 244( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1604883E-05 (-0.2371219E-05)
number of electron 53.9999955 magnetization -0.0000000
augmentation part 2.4838934 magnetization -0.0000000
free energy = -0.116541411983E+03 energy without entropy= -0.116553321196E+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 -93.7775 2 -58.4185 3 -58.8367 4 -59.5793 5 -59.5341
6 -59.5278 7 -41.8990 8 -42.0484 9 -42.0157 10 -41.8346
11 -41.8727 12 -41.8537 13 -41.7787 14 -41.8175 15 -41.7757
16 -41.7886 17 -41.7979 18 -41.7981 19 -80.3314 20 -80.2524
21 -80.2399
E-fermi : -6.0524 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 -25.4570 1.00000
2 -24.8099 1.00000
3 -24.7604 1.00000
4 -18.7793 1.00000
5 -17.1344 1.00000
6 -16.7116 1.00000
7 -16.4181 1.00000
8 -14.1604 1.00000
9 -12.9150 1.00000
10 -11.8559 1.00000
11 -11.5700 1.00000
12 -11.3800 1.00000
13 -10.8704 1.00000
14 -10.8206 1.00000
15 -10.6701 1.00000
16 -10.4979 1.00000
17 -10.4281 1.00000
18 -10.2244 1.00000
19 -9.6577 1.00000
20 -8.2832 1.00000
21 -7.7427 1.00000
22 -7.5274 1.00000
23 -6.9081 1.00000
24 -6.8031 1.00000
25 -6.7056 1.00002
26 -6.6028 1.00035
27 -6.2204 0.99963
28 -1.6194 -0.00000
29 -0.5443 0.00000
30 -0.1815 0.00000
31 -0.1533 0.00000
32 0.0463 0.00000
33 0.1045 0.00000
34 0.1052 0.00000
35 0.2387 0.00000
36 0.2915 0.00000
37 0.2961 0.00000
38 0.3660 0.00000
39 0.4546 0.00000
40 0.4624 0.00000
41 0.4657 0.00000
42 0.4777 0.00000
43 0.5016 0.00000
44 0.5168 0.00000
45 0.5516 0.00000
46 0.5915 0.00000
47 0.6473 0.00000
48 0.6668 0.00000
49 0.6845 0.00000
50 0.7110 0.00000
51 0.7419 0.00000
52 0.7917 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4570 1.00000
2 -24.8099 1.00000
3 -24.7604 1.00000
4 -18.7793 1.00000
5 -17.1344 1.00000
6 -16.7116 1.00000
7 -16.4181 1.00000
8 -14.1604 1.00000
9 -12.9150 1.00000
10 -11.8559 1.00000
11 -11.5700 1.00000
12 -11.3800 1.00000
13 -10.8704 1.00000
14 -10.8206 1.00000
15 -10.6701 1.00000
16 -10.4979 1.00000
17 -10.4281 1.00000
18 -10.2244 1.00000
19 -9.6577 1.00000
20 -8.2832 1.00000
21 -7.7427 1.00000
22 -7.5274 1.00000
23 -6.9081 1.00000
24 -6.8031 1.00000
25 -6.7056 1.00002
26 -6.6028 1.00035
27 -6.2204 0.99963
28 -1.6194 -0.00000
29 -0.5443 0.00000
30 -0.1815 0.00000
31 -0.1533 0.00000
32 0.0463 0.00000
33 0.1045 0.00000
34 0.1052 0.00000
35 0.2387 0.00000
36 0.2915 0.00000
37 0.2961 0.00000
38 0.3660 0.00000
39 0.4546 0.00000
40 0.4625 0.00000
41 0.4657 0.00000
42 0.4777 0.00000
43 0.5016 0.00000
44 0.5168 0.00000
45 0.5516 0.00000
46 0.5915 0.00000
47 0.6473 0.00000
48 0.6668 0.00000
49 0.6846 0.00000
50 0.7110 0.00000
51 0.7419 0.00000
52 0.7917 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.251 -0.006 0.011 -0.000 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.251 -0.006 0.011 -0.000 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.580 -5.971 -0.685 1.208 -0.126 0.293 -0.510 0.055
-5.971 3.267 0.502 -0.890 0.090 -0.198 0.345 -0.037
-0.685 0.502 5.216 0.610 0.024 -1.635 -0.310 -0.009
1.208 -0.890 0.610 5.393 0.259 -0.310 -1.686 -0.127
-0.126 0.090 0.024 0.259 5.561 -0.010 -0.127 -1.792
0.293 -0.198 -1.635 -0.310 -0.010 0.536 0.135 0.003
-0.510 0.345 -0.310 -1.686 -0.127 0.135 0.549 0.054
0.055 -0.037 -0.009 -0.127 -1.792 0.003 0.054 0.604
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
------------------------ 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 1155.68904 2159.82893 1305.80107 -25.41414 -209.00624 -226.28054
Hartree 1727.36762 2753.30528 2058.41704 -37.92706 -183.70372 -190.11810
E(xc) -215.74248 -215.45574 -215.62120 0.23248 -0.02251 0.01705
Local -3441.42688 -5481.15530 -3938.19350 63.18406 394.92549 415.03766
n-local -88.17351 -93.72057 -95.56287 -2.16690 -1.55429 -1.81728
augment 13.64345 15.32128 15.70515 0.53584 0.21504 0.41809
Kinetic 844.64064 857.84315 865.35970 1.52090 -0.85510 2.72483
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0579800 -3.0888261 -3.1504671 -0.0348334 -0.0013265 -0.0182879
in kB -0.4082855 -0.4124039 -0.4206339 -0.0046508 -0.0001771 -0.0024417
external PRESSURE = -0.4137745 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
-----------------------------------------------------------------------------------------------
-.103E+02 -.318E+02 0.501E+02 0.103E+02 0.327E+02 -.522E+02 0.157E-01 -.947E+00 0.213E+01 -.818E-03 0.604E-03 0.358E-02
0.167E+02 -.452E+01 0.143E+03 -.174E+02 0.215E+01 -.140E+03 0.691E+00 0.238E+01 -.216E+01 0.856E-03 0.223E-02 0.101E-02
-.654E+02 -.185E+03 0.882E+02 0.656E+02 0.185E+03 -.884E+02 -.168E+00 -.417E+00 0.138E+00 0.671E-03 0.216E-02 0.289E-02
0.838E+02 0.214E+03 -.723E+02 -.856E+02 -.219E+03 0.760E+02 0.181E+01 0.510E+01 -.374E+01 -.255E-02 -.145E-02 0.115E-02
-.232E+03 0.676E+02 0.237E+02 0.238E+03 -.698E+02 -.261E+02 -.584E+01 0.218E+01 0.236E+01 0.855E-03 0.192E-02 0.112E-02
0.221E+03 -.965E+02 -.340E+02 -.227E+03 0.984E+02 0.332E+02 0.625E+01 -.196E+01 0.774E+00 0.573E-03 -.133E-02 0.240E-03
0.186E+02 0.181E+02 0.811E+02 -.202E+02 -.205E+02 -.859E+02 0.166E+01 0.239E+01 0.479E+01 -.386E-04 -.589E-04 -.702E-03
-.126E+02 -.500E+02 0.623E+02 0.131E+02 0.529E+02 -.671E+02 -.518E+00 -.286E+01 0.487E+01 0.153E-03 0.342E-03 0.672E-03
-.299E+02 -.618E+02 -.314E+02 0.317E+02 0.645E+02 0.361E+02 -.175E+01 -.272E+01 -.471E+01 -.358E-03 -.271E-03 0.257E-03
-.366E+02 0.745E+02 -.163E+02 0.408E+02 -.780E+02 0.171E+02 -.424E+01 0.354E+01 -.749E+00 -.121E-02 -.101E-03 -.350E-03
0.358E+02 0.196E+02 -.705E+02 -.375E+02 -.179E+02 0.755E+02 0.171E+01 -.176E+01 -.501E+01 -.464E-04 -.342E-03 -.501E-03
0.608E+02 0.601E+02 0.220E+02 -.650E+02 -.629E+02 -.245E+02 0.424E+01 0.280E+01 0.244E+01 -.114E-03 0.617E-03 0.621E-03
-.405E+02 0.743E+02 -.566E+01 0.408E+02 -.798E+02 0.616E+01 -.380E+00 0.553E+01 -.521E+00 0.905E-03 0.401E-03 0.908E-03
-.486E+02 -.362E+01 0.649E+02 0.492E+02 0.496E+01 -.703E+02 -.585E+00 -.135E+01 0.537E+01 -.127E-03 -.104E-03 0.319E-03
-.801E+02 -.191E+02 -.327E+02 0.844E+02 0.214E+02 0.355E+02 -.428E+01 -.233E+01 -.284E+01 -.103E-04 0.961E-03 -.577E-03
0.762E+02 0.342E+02 -.104E+02 -.796E+02 -.386E+02 0.105E+02 0.342E+01 0.437E+01 -.108E+00 0.599E-04 -.751E-04 0.443E-03
0.447E+02 -.534E+02 -.545E+02 -.463E+02 0.570E+02 0.587E+02 0.152E+01 -.355E+01 -.414E+01 0.252E-03 0.228E-03 -.468E-03
0.452E+02 -.483E+02 0.491E+02 -.459E+02 0.509E+02 -.539E+02 0.653E+00 -.263E+01 0.486E+01 -.967E-04 -.861E-03 -.428E-03
0.781E+02 0.144E+03 0.206E+03 -.810E+02 -.142E+03 -.240E+03 0.295E+01 -.128E+01 0.339E+02 -.218E-02 -.369E-02 0.847E-02
-.143E+03 -.267E+02 -.208E+03 0.138E+03 0.367E+02 0.241E+03 0.478E+01 -.997E+01 -.330E+02 -.646E-04 -.350E-02 0.412E-02
0.250E+02 -.117E+03 -.230E+03 -.633E+01 0.122E+03 0.259E+03 -.187E+02 -.525E+01 -.297E+02 0.350E-03 -.339E-02 0.457E-02
-----------------------------------------------------------------------------------------------
0.677E+01 0.872E+01 0.250E+02 -.142E-13 -.284E-13 -.114E-12 -.678E+01 -.872E+01 -.250E+02 -.293E-02 -.572E-02 0.273E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24000 10.43448 10.27419 0.002660 0.004168 0.012701
6.43442 11.40193 8.69661 0.004160 0.022588 0.027329
6.94296 12.64272 8.64935 -0.020057 -0.013421 -0.005664
5.18952 7.93790 10.62818 -0.012435 -0.018489 0.025770
8.86794 9.76464 10.54141 0.021470 -0.001915 -0.001046
3.95816 11.57603 11.17998 0.004408 -0.004658 0.001943
6.11100 10.93934 7.75795 -0.002566 -0.021104 -0.032908
7.04418 13.19747 7.71151 0.001086 0.004608 -0.009823
7.27864 13.16452 9.55052 0.016964 0.006509 0.017720
6.03215 7.24170 10.77521 -0.005763 0.011720 0.007064
4.85350 8.29684 11.61633 0.010005 -0.003519 -0.014452
4.36209 7.39184 10.15043 0.012808 0.000953 0.006297
8.93714 8.66837 10.64281 -0.011154 0.006927 -0.020706
8.97139 10.03196 9.47507 -0.006092 -0.006942 0.017484
9.70362 10.21904 11.09499 -0.009823 -0.006189 0.000590
3.28397 10.70235 11.20004 0.009623 0.003443 -0.008918
3.66295 12.26439 11.98484 0.002083 0.003768 0.002182
3.83598 12.09306 10.21221 0.002428 0.005086 0.008687
5.57035 9.01146 9.76884 0.001426 0.000130 -0.027708
7.64983 10.24528 11.10189 0.006777 0.004331 -0.008077
5.31204 11.19005 11.40860 -0.028009 0.002004 0.001534
-----------------------------------------------------------------------------------
total drift: -0.010264 -0.008407 -0.006997
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5414119829 eV
energy without entropy= -116.5533211956 energy(sigma->0) = -116.54538172
d Force = 0.1787444E-03[ 0.145E-03, 0.213E-03] d Energy = 0.1841612E-03-0.542E-05
d Force = 0.1809732E+00[ 0.182E+00, 0.180E+00] d Ewald = 0.1809733E+00-0.817E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000184 1 .order -0.000179 -0.000213 -0.000145
(g-gl).g = 0.717E-03 g.g = 0.688E-03 gl.gl = 0.995E-03
g(Force) = 0.688E-03 g(Stress)= 0.000E+00 ortho = 0.456E-05
gamma = 0.72067
trial = 0.30745
opt step = 0.96508 (harmonic = 0.96508) maximal distance =0.00630354
next E = -116.541562 (d E = -0.00033)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 245( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9705809E-04 (-0.1187021E-01)
number of electron 53.9999961 magnetization -0.0000000
augmentation part 2.4838599 magnetization -0.0000000
free energy = -0.116541507436E+03 energy without entropy= -0.116553435562E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 245( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.9452083E-04 (-0.1589077E-03)
number of electron 53.9999961 magnetization -0.0000000
augmentation part 2.4839027 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5529
1.5529
free energy = -0.116541601957E+03 energy without entropy= -0.116553525029E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 245( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1416609E-05 (-0.9871263E-05)
number of electron 53.9999961 magnetization -0.0000000
augmentation part 2.4839027 magnetization 0.0000000
free energy = -0.116541600540E+03 energy without entropy= -0.116553523584E+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 -93.7783 2 -58.4187 3 -58.8350 4 -59.5743 5 -59.5357
6 -59.5312 7 -41.9002 8 -42.0531 9 -42.0141 10 -41.8471
11 -41.8825 12 -41.8617 13 -41.7774 14 -41.8132 15 -41.7751
16 -41.7805 17 -41.7939 18 -41.7976 19 -80.3277 20 -80.2530
21 -80.2445
E-fermi : -6.0536 XC(G=0): -0.2598 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4570 1.00000
2 -24.8062 1.00000
3 -24.7658 1.00000
4 -18.7756 1.00000
5 -17.1348 1.00000
6 -16.7146 1.00000
7 -16.4164 1.00000
8 -14.1608 1.00000
9 -12.9150 1.00000
10 -11.8536 1.00000
11 -11.5721 1.00000
12 -11.3786 1.00000
13 -10.8722 1.00000
14 -10.8216 1.00000
15 -10.6706 1.00000
16 -10.4982 1.00000
17 -10.4300 1.00000
18 -10.2257 1.00000
19 -9.6574 1.00000
20 -8.2830 1.00000
21 -7.7442 1.00000
22 -7.5272 1.00000
23 -6.9055 1.00000
24 -6.8032 1.00000
25 -6.7054 1.00002
26 -6.6022 1.00037
27 -6.2217 0.99961
28 -1.6188 -0.00000
29 -0.5444 0.00000
30 -0.1803 0.00000
31 -0.1540 0.00000
32 0.0475 0.00000
33 0.1029 0.00000
34 0.1055 0.00000
35 0.2361 0.00000
36 0.2893 0.00000
37 0.2976 0.00000
38 0.3653 0.00000
39 0.4549 0.00000
40 0.4607 0.00000
41 0.4661 0.00000
42 0.4782 0.00000
43 0.5017 0.00000
44 0.5158 0.00000
45 0.5481 0.00000
46 0.5907 0.00000
47 0.6427 0.00000
48 0.6659 0.00000
49 0.6876 0.00000
50 0.7085 0.00000
51 0.7410 0.00000
52 0.7923 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4570 1.00000
2 -24.8062 1.00000
3 -24.7658 1.00000
4 -18.7756 1.00000
5 -17.1348 1.00000
6 -16.7146 1.00000
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9 -12.9150 1.00000
10 -11.8536 1.00000
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12 -11.3786 1.00000
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14 -10.8216 1.00000
15 -10.6706 1.00000
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17 -10.4300 1.00000
18 -10.2257 1.00000
19 -9.6574 1.00000
20 -8.2830 1.00000
21 -7.7442 1.00000
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24 -6.8032 1.00000
25 -6.7054 1.00002
26 -6.6022 1.00037
27 -6.2217 0.99961
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32 0.0475 0.00000
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42 0.4782 0.00000
43 0.5017 0.00000
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45 0.5481 0.00000
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47 0.6427 0.00000
48 0.6659 0.00000
49 0.6875 0.00000
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51 0.7410 0.00000
52 0.7923 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.251 -0.006 0.011 -0.000 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.251 -0.006 0.011 -0.000 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
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total augmentation occupancy for first ion, spin component: 1
11.575 -5.968 -0.677 1.216 -0.122 0.290 -0.513 0.054
-5.968 3.265 0.497 -0.895 0.087 -0.196 0.347 -0.036
-0.677 0.497 5.211 0.613 0.018 -1.633 -0.311 -0.007
1.216 -0.895 0.613 5.391 0.258 -0.311 -1.686 -0.126
-0.122 0.087 0.018 0.258 5.561 -0.007 -0.127 -1.792
0.290 -0.196 -1.633 -0.311 -0.007 0.535 0.135 0.002
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0.054 -0.036 -0.007 -0.126 -1.792 0.002 0.053 0.604
total augmentation occupancy for first ion, spin component: 2
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0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
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0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
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0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
------------------------ 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 1154.62293 2160.21255 1306.08922 -26.66425 -208.84083 -226.23605
Hartree 1726.29561 2753.72039 2058.66946 -38.64354 -183.76324 -190.14874
E(xc) -215.74272 -215.45503 -215.62108 0.23193 -0.02182 0.01748
Local -3439.25879 -5481.97584 -3938.72743 65.06103 394.87118 415.04234
n-local -88.19046 -93.72148 -95.57705 -2.18240 -1.54662 -1.82054
augment 13.64596 15.31881 15.70473 0.54061 0.21290 0.41791
Kinetic 844.67999 857.79792 865.36836 1.57654 -0.91506 2.72027
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0033382 -3.1585424 -3.1496265 -0.0800710 -0.0034971 -0.0073310
in kB -0.4009900 -0.4217121 -0.4205217 -0.0106907 -0.0004669 -0.0009788
external PRESSURE = -0.4144079 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 -.318E+02 0.502E+02 0.101E+02 0.327E+02 -.523E+02 0.129E-02 -.956E+00 0.209E+01 -.710E-03 0.691E-04 0.793E-02
0.168E+02 -.458E+01 0.142E+03 -.175E+02 0.224E+01 -.140E+03 0.693E+00 0.237E+01 -.215E+01 0.361E-02 0.437E-02 0.398E-02
-.654E+02 -.184E+03 0.883E+02 0.656E+02 0.185E+03 -.884E+02 -.175E+00 -.431E+00 0.143E+00 0.263E-02 0.381E-02 0.785E-02
0.836E+02 0.214E+03 -.724E+02 -.854E+02 -.219E+03 0.761E+02 0.180E+01 0.511E+01 -.375E+01 -.548E-02 -.176E-02 0.180E-02
-.232E+03 0.679E+02 0.237E+02 0.238E+03 -.701E+02 -.261E+02 -.584E+01 0.219E+01 0.235E+01 0.296E-02 0.513E-02 0.307E-02
0.221E+03 -.965E+02 -.341E+02 -.227E+03 0.985E+02 0.334E+02 0.624E+01 -.197E+01 0.779E+00 0.871E-03 -.356E-02 0.580E-03
0.186E+02 0.181E+02 0.811E+02 -.203E+02 -.205E+02 -.859E+02 0.167E+01 0.240E+01 0.479E+01 0.206E-03 -.252E-03 -.145E-02
-.125E+02 -.500E+02 0.623E+02 0.130E+02 0.529E+02 -.672E+02 -.514E+00 -.286E+01 0.488E+01 0.610E-03 0.818E-03 0.146E-02
-.299E+02 -.618E+02 -.314E+02 0.317E+02 0.645E+02 0.361E+02 -.175E+01 -.272E+01 -.470E+01 -.513E-03 -.733E-03 0.960E-03
-.367E+02 0.745E+02 -.164E+02 0.410E+02 -.780E+02 0.172E+02 -.427E+01 0.354E+01 -.757E+00 -.218E-02 -.621E-03 -.634E-03
0.359E+02 0.195E+02 -.705E+02 -.377E+02 -.178E+02 0.756E+02 0.172E+01 -.178E+01 -.502E+01 -.248E-03 -.589E-03 -.551E-03
0.607E+02 0.602E+02 0.221E+02 -.649E+02 -.630E+02 -.246E+02 0.424E+01 0.282E+01 0.246E+01 -.664E-03 0.114E-02 0.130E-02
-.403E+02 0.744E+02 -.544E+01 0.406E+02 -.799E+02 0.592E+01 -.361E+00 0.553E+01 -.502E+00 0.225E-02 0.905E-03 0.219E-02
-.488E+02 -.380E+01 0.648E+02 0.494E+02 0.515E+01 -.702E+02 -.600E+00 -.136E+01 0.536E+01 -.648E-04 -.127E-03 0.861E-03
-.801E+02 -.188E+02 -.328E+02 0.844E+02 0.211E+02 0.357E+02 -.428E+01 -.231E+01 -.285E+01 0.108E-03 0.229E-02 -.122E-02
0.762E+02 0.342E+02 -.102E+02 -.796E+02 -.386E+02 0.103E+02 0.341E+01 0.436E+01 -.899E-01 0.161E-03 -.377E-03 0.109E-02
0.448E+02 -.532E+02 -.546E+02 -.463E+02 0.567E+02 0.588E+02 0.153E+01 -.352E+01 -.415E+01 0.589E-03 0.568E-03 -.840E-03
0.452E+02 -.485E+02 0.489E+02 -.459E+02 0.511E+02 -.538E+02 0.654E+00 -.265E+01 0.485E+01 -.193E-03 -.197E-02 -.983E-03
0.782E+02 0.144E+03 0.206E+03 -.812E+02 -.142E+03 -.240E+03 0.298E+01 -.124E+01 0.339E+02 -.292E-02 -.587E-02 0.175E-01
-.143E+03 -.270E+02 -.208E+03 0.138E+03 0.370E+02 0.241E+03 0.474E+01 -.100E+02 -.330E+02 0.894E-03 -.754E-02 0.109E-01
0.249E+02 -.117E+03 -.230E+03 -.614E+01 0.123E+03 0.259E+03 -.187E+02 -.526E+01 -.297E+02 0.239E-02 -.957E-02 0.111E-01
-----------------------------------------------------------------------------------------------
0.683E+01 0.877E+01 0.249E+02 -.426E-13 0.284E-13 -.171E-12 -.685E+01 -.877E+01 -.250E+02 0.431E-02 -.139E-01 0.670E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23951 10.43499 10.27444 0.003651 -0.002175 -0.017389
6.43355 11.40263 8.69582 0.011891 0.026383 0.052918
6.94274 12.64348 8.64749 -0.031181 -0.041280 0.008241
5.19112 7.93725 10.62922 -0.008331 0.024317 -0.005175
8.86701 9.76316 10.54143 0.023154 -0.006755 -0.010143
3.95879 11.57710 11.18091 -0.033224 -0.013147 0.012873
6.10935 10.93842 7.75850 -0.002891 -0.017821 -0.042011
7.04300 13.19695 7.70943 0.005006 0.015214 -0.023208
7.27887 13.16574 9.54835 0.016503 0.004932 0.013837
6.03427 7.24385 10.77733 0.020919 -0.011398 0.013085
4.85362 8.29733 11.61534 0.000155 0.001091 0.012804
4.36605 7.39064 10.15036 -0.011313 -0.019482 -0.000553
8.93257 8.66598 10.63915 -0.009209 0.018285 -0.020370
8.97360 10.03369 9.47575 -0.010431 -0.008908 0.029714
9.70266 10.21375 11.09820 -0.008023 -0.010327 -0.000844
3.28433 10.70241 11.19747 0.025049 0.023815 -0.009078
3.66201 12.26255 11.98851 0.009595 -0.007165 -0.011535
3.83649 12.09735 10.21487 0.002472 0.005939 0.008927
5.57050 9.01106 9.76850 0.009855 0.017565 -0.015672
7.64953 10.24582 11.10149 0.009808 0.003848 -0.007075
5.31224 11.19120 11.40841 -0.023457 -0.002931 0.010653
-----------------------------------------------------------------------------------
total drift: -0.011463 -0.008466 -0.007169
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5416005404 eV
energy without entropy= -116.5535235835 energy(sigma->0) = -116.54557489
d Force = 0.1694157E-03[ 0.289E-04, 0.310E-03] d Energy = 0.1885574E-03-0.191E-04
d Force = 0.3943657E+00[ 0.399E+00, 0.389E+00] d Ewald = 0.3943666E+00-0.817E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 246( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1934494E-03 (-0.3453555E-02)
number of electron 53.9999965 magnetization -0.0000000
augmentation part 2.4838357 magnetization 0.0000000
free energy = -0.116541795406E+03 energy without entropy= -0.116553735652E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 246( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2850495E-04 (-0.4926310E-04)
number of electron 53.9999964 magnetization -0.0000000
augmentation part 2.4837726 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6602
1.6602
free energy = -0.116541823911E+03 energy without entropy= -0.116553762348E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 246( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1506018E-05 (-0.2446788E-05)
number of electron 53.9999964 magnetization -0.0000000
augmentation part 2.4837726 magnetization -0.0000000
free energy = -0.116541825417E+03 energy without entropy= -0.116553764157E+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 -93.7785 2 -58.4170 3 -58.8345 4 -59.5772 5 -59.5338
6 -59.5286 7 -41.8872 8 -42.0467 9 -42.0076 10 -41.8470
11 -41.8878 12 -41.8654 13 -41.7793 14 -41.8165 15 -41.7792
16 -41.7851 17 -41.7939 18 -41.7956 19 -80.3272 20 -80.2524
21 -80.2453
E-fermi : -6.0545 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 -25.4557 1.00000
2 -24.8040 1.00000
3 -24.7660 1.00000
4 -18.7772 1.00000
5 -17.1355 1.00000
6 -16.7166 1.00000
7 -16.4170 1.00000
8 -14.1554 1.00000
9 -12.9130 1.00000
10 -11.8528 1.00000
11 -11.5725 1.00000
12 -11.3759 1.00000
13 -10.8728 1.00000
14 -10.8222 1.00000
15 -10.6715 1.00000
16 -10.4985 1.00000
17 -10.4318 1.00000
18 -10.2258 1.00000
19 -9.6566 1.00000
20 -8.2802 1.00000
21 -7.7451 1.00000
22 -7.5281 1.00000
23 -6.9072 1.00000
24 -6.8031 1.00000
25 -6.7051 1.00002
26 -6.6010 1.00039
27 -6.2225 0.99959
28 -1.6139 -0.00000
29 -0.5448 0.00000
30 -0.1809 0.00000
31 -0.1542 0.00000
32 0.0476 0.00000
33 0.1023 0.00000
34 0.1060 0.00000
35 0.2361 0.00000
36 0.2897 0.00000
37 0.2980 0.00000
38 0.3641 0.00000
39 0.4560 0.00000
40 0.4604 0.00000
41 0.4664 0.00000
42 0.4787 0.00000
43 0.5019 0.00000
44 0.5158 0.00000
45 0.5478 0.00000
46 0.5912 0.00000
47 0.6419 0.00000
48 0.6664 0.00000
49 0.6930 0.00000
50 0.7083 0.00000
51 0.7416 0.00000
52 0.7940 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4557 1.00000
2 -24.8040 1.00000
3 -24.7660 1.00000
4 -18.7772 1.00000
5 -17.1355 1.00000
6 -16.7166 1.00000
7 -16.4170 1.00000
8 -14.1554 1.00000
9 -12.9130 1.00000
10 -11.8528 1.00000
11 -11.5725 1.00000
12 -11.3759 1.00000
13 -10.8728 1.00000
14 -10.8222 1.00000
15 -10.6715 1.00000
16 -10.4985 1.00000
17 -10.4318 1.00000
18 -10.2258 1.00000
19 -9.6566 1.00000
20 -8.2802 1.00000
21 -7.7451 1.00000
22 -7.5281 1.00000
23 -6.9072 1.00000
24 -6.8031 1.00000
25 -6.7051 1.00002
26 -6.6010 1.00039
27 -6.2225 0.99959
28 -1.6139 -0.00000
29 -0.5448 0.00000
30 -0.1809 0.00000
31 -0.1542 0.00000
32 0.0476 0.00000
33 0.1023 0.00000
34 0.1060 0.00000
35 0.2361 0.00000
36 0.2897 0.00000
37 0.2980 0.00000
38 0.3641 0.00000
39 0.4560 0.00000
40 0.4604 0.00000
41 0.4664 0.00000
42 0.4787 0.00000
43 0.5019 0.00000
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45 0.5478 0.00000
46 0.5912 0.00000
47 0.6419 0.00000
48 0.6664 0.00000
49 0.6930 0.00000
50 0.7083 0.00000
51 0.7416 0.00000
52 0.7940 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.251 -0.006 0.011 -0.001 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.251 -0.006 0.011 -0.001 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.569 -5.965 -0.677 1.214 -0.120 0.290 -0.512 0.053
-5.965 3.263 0.497 -0.894 0.086 -0.196 0.346 -0.036
-0.677 0.497 5.210 0.612 0.017 -1.632 -0.311 -0.007
1.214 -0.894 0.612 5.388 0.258 -0.310 -1.684 -0.127
-0.120 0.086 0.017 0.258 5.559 -0.007 -0.127 -1.791
0.290 -0.196 -1.632 -0.310 -0.007 0.535 0.135 0.002
-0.512 0.346 -0.311 -1.684 -0.127 0.135 0.549 0.054
0.053 -0.036 -0.007 -0.127 -1.791 0.002 0.054 0.603
total augmentation occupancy for first ion, spin component: 2
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0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
------------------------ 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 1154.09688 2160.54722 1306.12624 -27.14230 -208.88604 -226.31541
Hartree 1725.88473 2753.84456 2058.81856 -39.07162 -183.79004 -190.22444
E(xc) -215.74305 -215.45462 -215.62067 0.23180 -0.02125 0.01768
Local -3438.33532 -5482.37541 -3938.95168 65.98135 394.94799 415.19367
n-local -88.19813 -93.71436 -95.57410 -2.18456 -1.54897 -1.82030
augment 13.64656 15.31595 15.70391 0.54184 0.21237 0.41805
Kinetic 844.72705 857.76552 865.36455 1.57974 -0.93537 2.71721
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9771322 -3.1269888 -3.1890463 -0.0637570 -0.0213104 -0.0135449
in kB -0.3974911 -0.4174992 -0.4257848 -0.0085125 -0.0028452 -0.0018084
external PRESSURE = -0.4135917 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
-----------------------------------------------------------------------------------------------
-.100E+02 -.318E+02 0.502E+02 0.100E+02 0.327E+02 -.523E+02 -.108E-01 -.957E+00 0.211E+01 -.129E-03 -.986E-03 0.157E-02
0.169E+02 -.450E+01 0.142E+03 -.176E+02 0.212E+01 -.140E+03 0.678E+00 0.234E+01 -.218E+01 0.508E-03 -.109E-02 -.305E-04
-.655E+02 -.185E+03 0.884E+02 0.656E+02 0.185E+03 -.885E+02 -.165E+00 -.407E+00 0.146E+00 0.133E-02 0.128E-02 0.260E-02
0.835E+02 0.214E+03 -.724E+02 -.853E+02 -.219E+03 0.761E+02 0.181E+01 0.511E+01 -.375E+01 -.253E-02 -.259E-02 0.140E-02
-.232E+03 0.680E+02 0.237E+02 0.238E+03 -.702E+02 -.261E+02 -.585E+01 0.219E+01 0.236E+01 0.958E-03 0.954E-03 0.975E-03
0.221E+03 -.965E+02 -.342E+02 -.227E+03 0.985E+02 0.334E+02 0.624E+01 -.196E+01 0.771E+00 0.787E-04 -.191E-02 -.318E-03
0.186E+02 0.181E+02 0.810E+02 -.203E+02 -.205E+02 -.858E+02 0.167E+01 0.239E+01 0.477E+01 0.435E-03 0.253E-03 0.443E-03
-.125E+02 -.499E+02 0.623E+02 0.130E+02 0.528E+02 -.672E+02 -.513E+00 -.286E+01 0.487E+01 0.227E-03 -.623E-05 0.974E-03
-.300E+02 -.618E+02 -.313E+02 0.317E+02 0.645E+02 0.360E+02 -.175E+01 -.272E+01 -.469E+01 -.352E-03 -.684E-03 0.154E-03
-.368E+02 0.744E+02 -.165E+02 0.411E+02 -.780E+02 0.173E+02 -.427E+01 0.353E+01 -.761E+00 -.866E-03 -.659E-03 -.222E-03
0.360E+02 0.195E+02 -.705E+02 -.377E+02 -.177E+02 0.756E+02 0.173E+01 -.178E+01 -.502E+01 -.326E-03 -.448E-03 0.252E-03
0.606E+02 0.603E+02 0.221E+02 -.649E+02 -.631E+02 -.246E+02 0.424E+01 0.282E+01 0.247E+01 -.607E-03 0.211E-03 0.525E-03
-.402E+02 0.744E+02 -.532E+01 0.405E+02 -.799E+02 0.579E+01 -.349E+00 0.553E+01 -.491E+00 0.966E-03 0.646E-03 0.951E-03
-.488E+02 -.390E+01 0.648E+02 0.494E+02 0.526E+01 -.702E+02 -.606E+00 -.137E+01 0.536E+01 -.237E-03 -.375E-03 0.538E-03
-.801E+02 -.187E+02 -.330E+02 0.844E+02 0.210E+02 0.358E+02 -.428E+01 -.230E+01 -.286E+01 -.248E-03 0.696E-03 -.872E-03
0.762E+02 0.343E+02 -.101E+02 -.796E+02 -.386E+02 0.101E+02 0.341E+01 0.437E+01 -.789E-01 0.121E-03 -.348E-03 0.570E-03
0.448E+02 -.531E+02 -.547E+02 -.463E+02 0.566E+02 0.589E+02 0.153E+01 -.352E+01 -.416E+01 0.237E-03 -.355E-04 -.573E-03
0.452E+02 -.486E+02 0.489E+02 -.458E+02 0.512E+02 -.537E+02 0.651E+00 -.266E+01 0.484E+01 0.819E-05 -.137E-02 -.141E-03
0.783E+02 0.144E+03 0.206E+03 -.813E+02 -.142E+03 -.240E+03 0.299E+01 -.121E+01 0.340E+02 -.197E-02 -.281E-02 0.708E-02
-.143E+03 -.272E+02 -.208E+03 0.138E+03 0.372E+02 0.241E+03 0.472E+01 -.101E+02 -.330E+02 0.267E-02 -.697E-02 0.174E-02
0.248E+02 -.117E+03 -.229E+03 -.600E+01 0.122E+03 0.259E+03 -.188E+02 -.527E+01 -.297E+02 -.599E-03 -.546E-02 0.117E-02
-----------------------------------------------------------------------------------------------
0.689E+01 0.878E+01 0.250E+02 0.142E-13 0.000E+00 0.568E-13 -.690E+01 -.877E+01 -.250E+02 -.335E-03 -.217E-01 0.188E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23931 10.43523 10.27432 0.003602 0.001718 -0.009703
6.43327 11.40337 8.69615 -0.019571 -0.035503 0.010601
6.94218 12.64330 8.64663 -0.004537 0.021325 0.011189
5.19184 7.93726 10.62969 0.005433 0.027462 -0.020586
8.86685 9.76229 10.54130 0.008388 -0.003609 -0.001363
3.95865 11.57748 11.18157 -0.026949 0.001282 0.003638
6.10845 10.93769 7.75819 0.008029 0.000239 -0.008371
7.04245 13.19689 7.70802 0.002432 0.005517 -0.010486
7.27922 13.16644 9.54741 0.009303 -0.004016 -0.002466
6.03568 7.24482 10.77863 0.020779 -0.010618 0.013150
4.85368 8.29760 11.61501 -0.004457 0.005061 0.023006
4.36798 7.38974 10.15032 -0.016785 -0.023150 -0.001086
8.93004 8.66498 10.63694 -0.006369 0.013171 -0.018386
8.97461 10.03448 9.47653 -0.008857 -0.005696 0.020206
9.70205 10.21082 11.09988 -0.000516 -0.010256 0.001412
3.28488 10.70278 11.19599 0.015724 0.015217 -0.008025
3.66165 12.26148 11.99027 0.007683 -0.007774 -0.010402
3.83679 12.09969 10.21639 0.000302 0.004666 0.011879
5.57072 9.01110 9.76810 0.006604 0.010731 -0.005362
7.64951 10.24615 11.10118 0.007541 0.002448 -0.007165
5.31201 11.19176 11.40847 -0.007781 -0.008215 0.008318
-----------------------------------------------------------------------------------
total drift: -0.006334 -0.005838 -0.004857
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5418254174 eV
energy without entropy= -116.5537641572 energy(sigma->0) = -116.54580500
d Force = 0.2105335E-03[ 0.130E-03, 0.291E-03] d Energy = 0.2248770E-03-0.143E-04
d Force = 0.1543437E+00[ 0.156E+00, 0.153E+00] d Ewald = 0.1543434E+00 0.295E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000225 1 .order -0.000211 -0.000291 -0.000130
(g-gl).g = 0.812E-03 g.g = 0.943E-03 gl.gl = 0.688E-03
g(Force) = 0.943E-03 g(Stress)= 0.000E+00 ortho = 0.440E-04
gamma = 1.18032
trial = 0.29263
opt step = 0.52896 (harmonic = 0.52896) maximal distance =0.00422951
next E = -116.541864 (d E = -0.00026)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 247( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3554264E-04 (-0.2258009E-02)
number of electron 53.9999968 magnetization -0.0000000
augmentation part 2.4837902 magnetization -0.0000000
free energy = -0.116541859454E+03 energy without entropy= -0.116553812946E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 247( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1938687E-04 (-0.3196198E-04)
number of electron 53.9999968 magnetization -0.0000000
augmentation part 2.4837123 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6239
1.6239
free energy = -0.116541878841E+03 energy without entropy= -0.116553831297E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 247( 3) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8424709E-06 (-0.1311080E-05)
number of electron 53.9999968 magnetization -0.0000000
augmentation part 2.4837123 magnetization 0.0000000
free energy = -0.116541879683E+03 energy without entropy= -0.116553832625E+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 -93.7787 2 -58.4167 3 -58.8343 4 -59.5772 5 -59.5339
6 -59.5283 7 -41.8775 8 -42.0424 9 -42.0021 10 -41.8480
11 -41.8924 12 -41.8681 13 -41.7814 14 -41.8191 15 -41.7818
16 -41.7879 17 -41.7938 18 -41.7935 19 -80.3273 20 -80.2514
21 -80.2444
E-fermi : -6.0550 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 -25.4544 1.00000
2 -24.8022 1.00000
3 -24.7656 1.00000
4 -18.7789 1.00000
5 -17.1360 1.00000
6 -16.7180 1.00000
7 -16.4176 1.00000
8 -14.1516 1.00000
9 -12.9113 1.00000
10 -11.8521 1.00000
11 -11.5727 1.00000
12 -11.3738 1.00000
13 -10.8733 1.00000
14 -10.8227 1.00000
15 -10.6723 1.00000
16 -10.4988 1.00000
17 -10.4330 1.00000
18 -10.2258 1.00000
19 -9.6563 1.00000
20 -8.2780 1.00000
21 -7.7458 1.00000
22 -7.5288 1.00000
23 -6.9088 1.00000
24 -6.8028 1.00000
25 -6.7048 1.00002
26 -6.5996 1.00040
27 -6.2230 0.99957
28 -1.6103 -0.00000
29 -0.5452 0.00000
30 -0.1818 0.00000
31 -0.1539 0.00000
32 0.0476 0.00000
33 0.1029 0.00000
34 0.1062 0.00000
35 0.2363 0.00000
36 0.2909 0.00000
37 0.2974 0.00000
38 0.3629 0.00000
39 0.4558 0.00000
40 0.4614 0.00000
41 0.4673 0.00000
42 0.4786 0.00000
43 0.5022 0.00000
44 0.5162 0.00000
45 0.5486 0.00000
46 0.5914 0.00000
47 0.6421 0.00000
48 0.6662 0.00000
49 0.6948 0.00000
50 0.7093 0.00000
51 0.7429 0.00000
52 0.7949 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4544 1.00000
2 -24.8022 1.00000
3 -24.7656 1.00000
4 -18.7789 1.00000
5 -17.1360 1.00000
6 -16.7180 1.00000
7 -16.4176 1.00000
8 -14.1516 1.00000
9 -12.9113 1.00000
10 -11.8521 1.00000
11 -11.5727 1.00000
12 -11.3738 1.00000
13 -10.8733 1.00000
14 -10.8227 1.00000
15 -10.6723 1.00000
16 -10.4988 1.00000
17 -10.4330 1.00000
18 -10.2258 1.00000
19 -9.6563 1.00000
20 -8.2780 1.00000
21 -7.7458 1.00000
22 -7.5288 1.00000
23 -6.9088 1.00000
24 -6.8028 1.00000
25 -6.7048 1.00002
26 -6.5996 1.00040
27 -6.2230 0.99957
28 -1.6103 -0.00000
29 -0.5452 0.00000
30 -0.1818 0.00000
31 -0.1539 0.00000
32 0.0475 0.00000
33 0.1029 0.00000
34 0.1062 0.00000
35 0.2363 0.00000
36 0.2909 0.00000
37 0.2974 0.00000
38 0.3629 0.00000
39 0.4558 0.00000
40 0.4614 0.00000
41 0.4673 0.00000
42 0.4786 0.00000
43 0.5022 0.00000
44 0.5162 0.00000
45 0.5486 0.00000
46 0.5914 0.00000
47 0.6421 0.00000
48 0.6662 0.00000
49 0.6948 0.00000
50 0.7093 0.00000
51 0.7429 0.00000
52 0.7949 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.251 -0.006 0.011 -0.001 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.251 -0.006 0.011 -0.001 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.566 -5.963 -0.677 1.211 -0.117 0.290 -0.511 0.052
-5.963 3.262 0.497 -0.892 0.085 -0.196 0.346 -0.035
-0.677 0.497 5.210 0.611 0.017 -1.632 -0.311 -0.007
1.211 -0.892 0.611 5.386 0.259 -0.310 -1.684 -0.127
-0.117 0.085 0.017 0.259 5.557 -0.007 -0.127 -1.790
0.290 -0.196 -1.632 -0.310 -0.007 0.535 0.135 0.002
-0.511 0.346 -0.311 -1.684 -0.127 0.135 0.548 0.054
0.052 -0.035 -0.007 -0.127 -1.790 0.002 0.054 0.603
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
------------------------ 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 1153.67088 2160.81635 1306.15639 -27.52797 -208.92278 -226.37939
Hartree 1725.55055 2753.94313 2058.94245 -39.42346 -183.81442 -190.28825
E(xc) -215.74326 -215.45404 -215.62021 0.23174 -0.02084 0.01782
Local -3437.58820 -5482.69461 -3939.13970 66.73189 395.01255 415.31770
n-local -88.20430 -93.70555 -95.57106 -2.18659 -1.55098 -1.81880
augment 13.64639 15.31326 15.70276 0.54289 0.21184 0.41817
Kinetic 844.76545 857.73998 865.36142 1.58405 -0.95079 2.71619
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9583555 -3.0973322 -3.2238018 -0.0474440 -0.0354135 -0.0165636
in kB -0.3949842 -0.4135396 -0.4304252 -0.0063345 -0.0047282 -0.0022115
external PRESSURE = -0.4129830 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
-----------------------------------------------------------------------------------------------
-.996E+01 -.318E+02 0.501E+02 0.998E+01 0.327E+02 -.522E+02 -.203E-01 -.956E+00 0.212E+01 -.781E-04 -.102E-02 0.143E-02
0.170E+02 -.444E+01 0.142E+03 -.177E+02 0.203E+01 -.140E+03 0.667E+00 0.232E+01 -.220E+01 0.680E-03 -.203E-02 0.152E-04
-.655E+02 -.185E+03 0.885E+02 0.657E+02 0.185E+03 -.886E+02 -.157E+00 -.390E+00 0.150E+00 0.179E-02 0.102E-02 0.250E-02
0.834E+02 0.214E+03 -.724E+02 -.852E+02 -.219E+03 0.761E+02 0.181E+01 0.510E+01 -.376E+01 -.278E-02 -.232E-02 0.802E-03
-.232E+03 0.680E+02 0.237E+02 0.238E+03 -.702E+02 -.260E+02 -.586E+01 0.220E+01 0.236E+01 0.126E-02 0.170E-02 0.759E-03
0.221E+03 -.965E+02 -.342E+02 -.227E+03 0.985E+02 0.335E+02 0.625E+01 -.195E+01 0.766E+00 0.277E-03 -.241E-02 -.939E-03
0.186E+02 0.182E+02 0.809E+02 -.203E+02 -.205E+02 -.857E+02 0.166E+01 0.239E+01 0.475E+01 0.405E-03 0.351E-04 0.354E-03
-.125E+02 -.499E+02 0.623E+02 0.130E+02 0.528E+02 -.672E+02 -.512E+00 -.285E+01 0.487E+01 0.313E-03 0.738E-04 0.697E-03
-.300E+02 -.618E+02 -.313E+02 0.317E+02 0.645E+02 0.360E+02 -.175E+01 -.272E+01 -.468E+01 -.137E-03 -.532E-03 0.220E-03
-.368E+02 0.744E+02 -.165E+02 0.411E+02 -.779E+02 0.173E+02 -.427E+01 0.353E+01 -.765E+00 -.877E-03 -.522E-03 -.249E-03
0.360E+02 0.195E+02 -.705E+02 -.378E+02 -.177E+02 0.756E+02 0.173E+01 -.178E+01 -.503E+01 -.317E-03 -.467E-03 0.290E-04
0.606E+02 0.603E+02 0.222E+02 -.648E+02 -.632E+02 -.246E+02 0.424E+01 0.283E+01 0.247E+01 -.434E-03 0.246E-03 0.476E-03
-.401E+02 0.745E+02 -.522E+01 0.404E+02 -.800E+02 0.569E+01 -.339E+00 0.554E+01 -.483E+00 0.898E-03 0.172E-03 0.821E-03
-.489E+02 -.398E+01 0.648E+02 0.495E+02 0.536E+01 -.701E+02 -.611E+00 -.138E+01 0.536E+01 -.832E-04 -.101E-03 0.598E-04
-.801E+02 -.186E+02 -.331E+02 0.844E+02 0.209E+02 0.359E+02 -.429E+01 -.230E+01 -.288E+01 0.134E-03 0.822E-03 -.584E-03
0.762E+02 0.343E+02 -.998E+01 -.796E+02 -.387E+02 0.100E+02 0.341E+01 0.437E+01 -.701E-01 -.735E-04 -.691E-03 0.358E-03
0.448E+02 -.531E+02 -.548E+02 -.463E+02 0.566E+02 0.589E+02 0.153E+01 -.351E+01 -.416E+01 0.843E-04 0.128E-03 -.264E-03
0.451E+02 -.487E+02 0.488E+02 -.458E+02 0.513E+02 -.536E+02 0.648E+00 -.266E+01 0.484E+01 -.347E-04 -.113E-02 -.476E-03
0.784E+02 0.144E+03 0.206E+03 -.813E+02 -.142E+03 -.240E+03 0.300E+01 -.119E+01 0.340E+02 -.218E-02 -.295E-02 0.605E-02
-.143E+03 -.273E+02 -.208E+03 0.138E+03 0.374E+02 0.241E+03 0.470E+01 -.101E+02 -.329E+02 0.566E-03 -.507E-02 0.235E-02
0.247E+02 -.117E+03 -.229E+03 -.589E+01 0.122E+03 0.259E+03 -.188E+02 -.528E+01 -.297E+02 0.202E-02 -.663E-02 0.661E-03
-----------------------------------------------------------------------------------------------
0.693E+01 0.878E+01 0.250E+02 0.142E-13 0.000E+00 0.568E-13 -.693E+01 -.876E+01 -.250E+02 0.143E-02 -.217E-01 0.151E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23915 10.43542 10.27422 0.003496 0.004960 -0.003845
6.43304 11.40397 8.69642 -0.044679 -0.085425 -0.022370
6.94173 12.64315 8.64593 0.017130 0.071177 0.013730
5.19242 7.93726 10.63008 0.015831 0.030345 -0.033470
8.86672 9.76158 10.54119 -0.003791 -0.002543 0.004426
3.95854 11.57779 11.18211 -0.022688 0.012962 -0.002059
6.10772 10.93709 7.75794 0.017564 0.015664 0.020038
7.04200 13.19684 7.70687 0.000471 -0.002948 0.000460
7.27950 13.16701 9.54665 0.003703 -0.011431 -0.015398
6.03681 7.24560 10.77967 0.020276 -0.009627 0.012885
4.85374 8.29782 11.61473 -0.008103 0.008421 0.031251
4.36953 7.38901 10.15028 -0.020952 -0.025981 -0.001605
8.92799 8.66418 10.63516 -0.004074 0.009294 -0.017124
8.97543 10.03511 9.47716 -0.007278 -0.003308 0.012491
9.70155 10.20846 11.10123 0.005604 -0.010629 0.002936
3.28532 10.70307 11.19480 0.007997 0.008165 -0.007140
3.66136 12.26061 11.99170 0.006289 -0.008320 -0.009514
3.83703 12.10158 10.21762 -0.001321 0.003529 0.014461
5.57090 9.01113 9.76777 0.005605 0.008381 0.001268
7.64949 10.24643 11.10093 0.007882 0.001224 -0.008762
5.31183 11.19222 11.40851 0.001038 -0.013910 0.007340
-----------------------------------------------------------------------------------
total drift: -0.007385 -0.004118 -0.002470
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5418796833 eV
energy without entropy= -116.5538326246 energy(sigma->0) = -116.54586400
d Force = 0.5337562E-04[ 0.174E-05, 0.105E-03] d Energy = 0.5426596E-04-0.890E-06
d Force = 0.1267242E+00[ 0.128E+00, 0.126E+00] d Ewald = 0.1267240E+00 0.134E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 248( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1491600E-03 (-0.2169861E-02)
number of electron 53.9999971 magnetization -0.0000000
augmentation part 2.4836770 magnetization 0.0000000
free energy = -0.116542028001E+03 energy without entropy= -0.116553983486E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 248( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1452011E-04 (-0.2822070E-04)
number of electron 53.9999971 magnetization -0.0000000
augmentation part 2.4836046 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5948
1.5948
free energy = -0.116542042521E+03 energy without entropy= -0.116553997964E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 248( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1333973E-05 (-0.1759134E-05)
number of electron 53.9999971 magnetization -0.0000000
augmentation part 2.4836046 magnetization -0.0000000
free energy = -0.116542043855E+03 energy without entropy= -0.116553998539E+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 -93.7785 2 -58.4181 3 -58.8369 4 -59.5790 5 -59.5329
6 -59.5269 7 -41.8752 8 -42.0414 9 -42.0029 10 -41.8459
11 -41.8920 12 -41.8673 13 -41.7841 14 -41.8216 15 -41.7837
16 -41.7918 17 -41.7960 18 -41.7931 19 -80.3272 20 -80.2500
21 -80.2434
E-fermi : -6.0548 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 -25.4533 1.00000
2 -24.8017 1.00000
3 -24.7643 1.00000
4 -18.7759 1.00000
5 -17.1363 1.00000
6 -16.7178 1.00000
7 -16.4188 1.00000
8 -14.1526 1.00000
9 -12.9107 1.00000
10 -11.8518 1.00000
11 -11.5726 1.00000
12 -11.3727 1.00000
13 -10.8727 1.00000
14 -10.8224 1.00000
15 -10.6732 1.00000
16 -10.4989 1.00000
17 -10.4334 1.00000
18 -10.2256 1.00000
19 -9.6550 1.00000
20 -8.2795 1.00000
21 -7.7464 1.00000
22 -7.5290 1.00000
23 -6.9073 1.00000
24 -6.8032 1.00000
25 -6.7038 1.00002
26 -6.5993 1.00041
27 -6.2228 0.99957
28 -1.6134 -0.00000
29 -0.5453 0.00000
30 -0.1824 0.00000
31 -0.1534 0.00000
32 0.0469 0.00000
33 0.1032 0.00000
34 0.1069 0.00000
35 0.2363 0.00000
36 0.2912 0.00000
37 0.2970 0.00000
38 0.3623 0.00000
39 0.4555 0.00000
40 0.4615 0.00000
41 0.4673 0.00000
42 0.4784 0.00000
43 0.5013 0.00000
44 0.5165 0.00000
45 0.5489 0.00000
46 0.5914 0.00000
47 0.6435 0.00000
48 0.6662 0.00000
49 0.6948 0.00000
50 0.7090 0.00000
51 0.7446 0.00000
52 0.7939 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4533 1.00000
2 -24.8017 1.00000
3 -24.7643 1.00000
4 -18.7759 1.00000
5 -17.1363 1.00000
6 -16.7178 1.00000
7 -16.4188 1.00000
8 -14.1526 1.00000
9 -12.9107 1.00000
10 -11.8518 1.00000
11 -11.5726 1.00000
12 -11.3727 1.00000
13 -10.8727 1.00000
14 -10.8224 1.00000
15 -10.6732 1.00000
16 -10.4989 1.00000
17 -10.4334 1.00000
18 -10.2256 1.00000
19 -9.6550 1.00000
20 -8.2795 1.00000
21 -7.7464 1.00000
22 -7.5290 1.00000
23 -6.9073 1.00000
24 -6.8032 1.00000
25 -6.7038 1.00002
26 -6.5993 1.00041
27 -6.2228 0.99957
28 -1.6134 -0.00000
29 -0.5453 0.00000
30 -0.1824 0.00000
31 -0.1534 0.00000
32 0.0469 0.00000
33 0.1032 0.00000
34 0.1069 0.00000
35 0.2363 0.00000
36 0.2912 0.00000
37 0.2970 0.00000
38 0.3623 0.00000
39 0.4555 0.00000
40 0.4615 0.00000
41 0.4673 0.00000
42 0.4784 0.00000
43 0.5013 0.00000
44 0.5165 0.00000
45 0.5489 0.00000
46 0.5914 0.00000
47 0.6435 0.00000
48 0.6662 0.00000
49 0.6948 0.00000
50 0.7090 0.00000
51 0.7446 0.00000
52 0.7939 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.251 -0.006 0.011 -0.001 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.251 -0.006 0.011 -0.001 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.564 -5.961 -0.678 1.207 -0.115 0.290 -0.509 0.051
-5.961 3.261 0.497 -0.890 0.083 -0.197 0.345 -0.035
-0.678 0.497 5.210 0.610 0.017 -1.632 -0.310 -0.007
1.207 -0.890 0.610 5.385 0.260 -0.310 -1.683 -0.127
-0.115 0.083 0.017 0.260 5.555 -0.007 -0.127 -1.789
0.290 -0.197 -1.632 -0.310 -0.007 0.535 0.135 0.002
-0.509 0.345 -0.310 -1.683 -0.127 0.135 0.548 0.054
0.051 -0.035 -0.007 -0.127 -1.789 0.002 0.054 0.603
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
------------------------ 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 1153.18279 2160.91796 1306.35309 -27.98230 -208.89635 -226.38682
Hartree 1725.21816 2754.00101 2059.04160 -39.78335 -183.78093 -190.31535
E(xc) -215.74141 -215.45141 -215.61766 0.23155 -0.02056 0.01792
Local -3436.79361 -5482.85038 -3939.42483 67.53621 394.95721 415.35425
n-local -88.20369 -93.69908 -95.56444 -2.19104 -1.55310 -1.81766
augment 13.64766 15.31249 15.70241 0.54440 0.21146 0.41809
Kinetic 844.78208 857.70215 865.33885 1.59457 -0.96432 2.71143
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9638764 -3.1231167 -3.2268269 -0.0499571 -0.0466052 -0.0181325
in kB -0.3957213 -0.4169822 -0.4308291 -0.0066700 -0.0062225 -0.0024210
external PRESSURE = -0.4145109 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
-----------------------------------------------------------------------------------------------
-.990E+01 -.318E+02 0.500E+02 0.993E+01 0.328E+02 -.522E+02 -.256E-01 -.955E+00 0.214E+01 0.919E-05 -.153E-02 0.889E-03
0.170E+02 -.456E+01 0.142E+03 -.177E+02 0.217E+01 -.140E+03 0.671E+00 0.233E+01 -.221E+01 0.724E-03 -.196E-02 0.313E-04
-.654E+02 -.185E+03 0.885E+02 0.656E+02 0.185E+03 -.886E+02 -.160E+00 -.402E+00 0.148E+00 0.112E-02 -.562E-03 0.189E-02
0.834E+02 0.214E+03 -.725E+02 -.852E+02 -.219E+03 0.762E+02 0.181E+01 0.510E+01 -.376E+01 -.289E-02 -.155E-02 -.773E-04
-.232E+03 0.681E+02 0.237E+02 0.238E+03 -.703E+02 -.260E+02 -.586E+01 0.220E+01 0.235E+01 0.545E-03 0.215E-02 0.772E-03
0.221E+03 -.965E+02 -.343E+02 -.227E+03 0.985E+02 0.335E+02 0.626E+01 -.195E+01 0.761E+00 0.141E-03 -.214E-02 -.145E-02
0.186E+02 0.182E+02 0.809E+02 -.203E+02 -.205E+02 -.856E+02 0.166E+01 0.239E+01 0.475E+01 0.140E-03 -.378E-03 -.150E-03
-.125E+02 -.499E+02 0.623E+02 0.130E+02 0.527E+02 -.672E+02 -.511E+00 -.285E+01 0.487E+01 0.413E-03 0.537E-03 -.785E-04
-.300E+02 -.618E+02 -.313E+02 0.318E+02 0.645E+02 0.359E+02 -.175E+01 -.272E+01 -.468E+01 0.185E-03 0.829E-04 0.977E-03
-.368E+02 0.743E+02 -.166E+02 0.411E+02 -.779E+02 0.174E+02 -.427E+01 0.352E+01 -.769E+00 -.781E-03 -.489E-03 -.415E-03
0.361E+02 0.195E+02 -.705E+02 -.378E+02 -.177E+02 0.756E+02 0.173E+01 -.178E+01 -.502E+01 -.358E-03 -.376E-03 -.126E-03
0.605E+02 0.604E+02 0.222E+02 -.648E+02 -.632E+02 -.246E+02 0.423E+01 0.283E+01 0.247E+01 -.481E-03 0.416E-03 0.291E-03
-.400E+02 0.745E+02 -.512E+01 0.404E+02 -.800E+02 0.558E+01 -.329E+00 0.554E+01 -.474E+00 0.853E-03 0.237E-03 0.792E-03
-.489E+02 -.406E+01 0.648E+02 0.495E+02 0.545E+01 -.701E+02 -.616E+00 -.139E+01 0.536E+01 -.163E-03 -.105E-03 0.519E-04
-.801E+02 -.185E+02 -.332E+02 0.844E+02 0.208E+02 0.360E+02 -.429E+01 -.229E+01 -.288E+01 -.101E-04 0.919E-03 -.680E-03
0.762E+02 0.343E+02 -.989E+01 -.796E+02 -.387E+02 0.994E+01 0.342E+01 0.438E+01 -.613E-01 -.122E-03 -.567E-03 0.262E-03
0.448E+02 -.530E+02 -.549E+02 -.463E+02 0.565E+02 0.590E+02 0.153E+01 -.351E+01 -.417E+01 -.123E-04 0.244E-03 -.318E-03
0.451E+02 -.487E+02 0.487E+02 -.458E+02 0.514E+02 -.536E+02 0.645E+00 -.267E+01 0.483E+01 -.651E-04 -.115E-02 -.558E-03
0.784E+02 0.144E+03 0.206E+03 -.814E+02 -.142E+03 -.240E+03 0.301E+01 -.119E+01 0.340E+02 -.190E-02 -.113E-02 0.330E-02
-.143E+03 -.275E+02 -.208E+03 0.138E+03 0.376E+02 0.241E+03 0.468E+01 -.101E+02 -.329E+02 0.322E-03 -.504E-02 0.204E-02
0.246E+02 -.117E+03 -.229E+03 -.584E+01 0.122E+03 0.259E+03 -.188E+02 -.528E+01 -.297E+02 0.884E-03 -.499E-02 -.168E-02
-----------------------------------------------------------------------------------------------
0.695E+01 0.879E+01 0.249E+02 -.568E-13 0.142E-13 0.568E-13 -.695E+01 -.877E+01 -.250E+02 -.145E-02 -.174E-01 0.576E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23902 10.43564 10.27410 0.002122 0.006625 0.005079
6.43247 11.40388 8.69651 -0.033901 -0.057736 -0.038439
6.94142 12.64357 8.64536 0.008419 0.044569 0.009665
5.19311 7.93750 10.63019 0.017934 0.022141 -0.031703
8.86657 9.76088 10.54112 -0.013790 0.002942 0.009008
3.95826 11.57819 11.18262 -0.008146 0.016910 -0.008221
6.10714 10.93664 7.75786 0.019773 0.020924 0.028826
7.04158 13.19677 7.70576 -0.000462 -0.006537 0.007572
7.27981 13.16748 9.54579 0.002285 -0.011131 -0.015915
6.03807 7.24628 10.78079 0.014628 -0.003610 0.010465
4.85372 8.29810 11.61471 -0.008127 0.008780 0.027761
4.37088 7.38810 10.15024 -0.018081 -0.023100 0.000250
8.92598 8.66347 10.63329 -0.001832 0.002312 -0.014803
8.97617 10.03570 9.47787 -0.005105 0.000232 0.002643
9.70111 10.20608 11.10256 0.011110 -0.010744 0.004366
3.28581 10.70343 11.19358 -0.002253 -0.000743 -0.006250
3.66113 12.25971 11.99301 0.002916 -0.005201 -0.004515
3.83726 12.10345 10.21893 -0.003467 0.004396 0.012850
5.57111 9.01122 9.76747 0.004116 0.006076 0.005147
7.64954 10.24670 11.10062 0.004324 0.001332 -0.008258
5.31166 11.19256 11.40860 0.007539 -0.018437 0.004472
-----------------------------------------------------------------------------------
total drift: -0.005277 -0.004982 -0.001269
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5420438549 eV
energy without entropy= -116.5539985392 energy(sigma->0) = -116.54602875
d Force = 0.1632658E-03[ 0.134E-03, 0.193E-03] d Energy = 0.1641716E-03-0.906E-06
d Force = 0.1897804E+00[ 0.191E+00, 0.189E+00] d Ewald = 0.1897803E+00 0.134E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000164 1 .order -0.000163 -0.000193 -0.000134
(g-gl).g = 0.134E-02 g.g = 0.118E-02 gl.gl = 0.943E-03
g(Force) = 0.118E-02 g(Stress)= 0.000E+00 ortho = 0.738E-05
gamma = 1.42223
trial = 0.16149
opt step = 0.52780 (harmonic = 0.52780) maximal distance =0.00609199
next E = -116.542195 (d E = -0.00031)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 249( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.8109881E-04 (-0.1122786E-01)
number of electron 53.9999977 magnetization -0.0000000
augmentation part 2.4834244 magnetization -0.0000001
free energy = -0.116542123620E+03 energy without entropy= -0.116554084743E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 249( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7795523E-04 (-0.1473566E-03)
number of electron 53.9999977 magnetization -0.0000000
augmentation part 2.4833063 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5736
1.5736
free energy = -0.116542201575E+03 energy without entropy= -0.116554163760E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 249( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2624228E-05 (-0.8763104E-05)
number of electron 53.9999977 magnetization -0.0000000
augmentation part 2.4833063 magnetization 0.0000001
free energy = -0.116542204199E+03 energy without entropy= -0.116554164660E+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 -93.7783 2 -58.4208 3 -58.8414 4 -59.5807 5 -59.5302
6 -59.5239 7 -41.8702 8 -42.0401 9 -42.0045 10 -41.8407
11 -41.8902 12 -41.8636 13 -41.7904 14 -41.8270 15 -41.7872
16 -41.8007 17 -41.8017 18 -41.7925 19 -80.3293 20 -80.2478
21 -80.2406
E-fermi : -6.0547 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 -25.4511 1.00000
2 -24.8012 1.00000
3 -24.7612 1.00000
4 -18.7691 1.00000
5 -17.1366 1.00000
6 -16.7166 1.00000
7 -16.4212 1.00000
8 -14.1545 1.00000
9 -12.9091 1.00000
10 -11.8512 1.00000
11 -11.5724 1.00000
12 -11.3699 1.00000
13 -10.8713 1.00000
14 -10.8213 1.00000
15 -10.6753 1.00000
16 -10.4987 1.00000
17 -10.4341 1.00000
18 -10.2251 1.00000
19 -9.6520 1.00000
20 -8.2828 1.00000
21 -7.7478 1.00000
22 -7.5295 1.00000
23 -6.9038 1.00000
24 -6.8040 1.00000
25 -6.7019 1.00002
26 -6.5986 1.00041
27 -6.2227 0.99956
28 -1.6203 -0.00000
29 -0.5452 0.00000
30 -0.1820 0.00000
31 -0.1538 0.00000
32 0.0454 0.00000
33 0.1034 0.00000
34 0.1075 0.00000
35 0.2356 0.00000
36 0.2919 0.00000
37 0.2960 0.00000
38 0.3628 0.00000
39 0.4567 0.00000
40 0.4612 0.00000
41 0.4664 0.00000
42 0.4791 0.00000
43 0.4998 0.00000
44 0.5168 0.00000
45 0.5497 0.00000
46 0.5915 0.00000
47 0.6445 0.00000
48 0.6654 0.00000
49 0.6935 0.00000
50 0.7083 0.00000
51 0.7476 0.00000
52 0.7921 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4511 1.00000
2 -24.8012 1.00000
3 -24.7612 1.00000
4 -18.7691 1.00000
5 -17.1366 1.00000
6 -16.7166 1.00000
7 -16.4212 1.00000
8 -14.1545 1.00000
9 -12.9091 1.00000
10 -11.8512 1.00000
11 -11.5724 1.00000
12 -11.3699 1.00000
13 -10.8713 1.00000
14 -10.8213 1.00000
15 -10.6753 1.00000
16 -10.4987 1.00000
17 -10.4341 1.00000
18 -10.2251 1.00000
19 -9.6520 1.00000
20 -8.2828 1.00000
21 -7.7478 1.00000
22 -7.5295 1.00000
23 -6.9038 1.00000
24 -6.8040 1.00000
25 -6.7019 1.00002
26 -6.5986 1.00041
27 -6.2227 0.99956
28 -1.6203 -0.00000
29 -0.5452 0.00000
30 -0.1820 0.00000
31 -0.1538 0.00000
32 0.0454 0.00000
33 0.1034 0.00000
34 0.1075 0.00000
35 0.2356 0.00000
36 0.2919 0.00000
37 0.2960 0.00000
38 0.3628 0.00000
39 0.4567 0.00000
40 0.4612 0.00000
41 0.4664 0.00000
42 0.4790 0.00000
43 0.4998 0.00000
44 0.5168 0.00000
45 0.5497 0.00000
46 0.5915 0.00000
47 0.6445 0.00000
48 0.6654 0.00000
49 0.6935 0.00000
50 0.7083 0.00000
51 0.7476 0.00000
52 0.7921 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.251 -0.006 0.011 -0.001 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
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pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.251 -0.006 0.011 -0.001 -0.011 0.021 -0.001
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total augmentation occupancy for first ion, spin component: 1
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1.198 -0.885 0.607 5.385 0.261 -0.309 -1.683 -0.127
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total augmentation occupancy for first ion, spin component: 2
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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 1152.07157 2161.14577 1306.79907 -29.01178 -208.83557 -226.40190
Hartree 1724.45567 2754.13396 2059.27294 -40.60530 -183.70433 -190.37480
E(xc) -215.73685 -215.44501 -215.61145 0.23108 -0.01988 0.01814
Local -3434.97602 -5483.20434 -3940.07156 69.36338 394.83134 415.43297
n-local -88.20032 -93.68566 -95.55443 -2.19972 -1.55596 -1.81399
augment 13.65086 15.31094 15.70203 0.54772 0.21055 0.41781
Kinetic 844.82041 857.61326 865.29048 1.61790 -0.99466 2.70108
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9705179 -3.1869309 -3.2287751 -0.0567316 -0.0685087 -0.0206820
in kB -0.3966080 -0.4255024 -0.4310892 -0.0075745 -0.0091469 -0.0027613
external PRESSURE = -0.4177332 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
-----------------------------------------------------------------------------------------------
-.976E+01 -.319E+02 0.499E+02 0.980E+01 0.329E+02 -.520E+02 -.399E-01 -.952E+00 0.219E+01 0.142E-04 -.199E-02 0.121E-02
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0.448E+02 -.529E+02 -.550E+02 -.464E+02 0.564E+02 0.592E+02 0.153E+01 -.350E+01 -.418E+01 0.413E-04 0.632E-03 -.957E-03
0.450E+02 -.489E+02 0.486E+02 -.457E+02 0.516E+02 -.535E+02 0.638E+00 -.269E+01 0.483E+01 -.938E-04 -.260E-02 -.133E-02
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0.245E+02 -.117E+03 -.229E+03 -.571E+01 0.122E+03 0.259E+03 -.188E+02 -.528E+01 -.296E+02 0.186E-02 -.102E-01 -.481E-02
-----------------------------------------------------------------------------------------------
0.700E+01 0.882E+01 0.249E+02 0.142E-13 0.142E-12 0.000E+00 -.699E+01 -.879E+01 -.249E+02 -.160E-02 -.314E-01 0.529E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23872 10.43615 10.27383 -0.001070 0.010030 0.025600
6.43117 11.40369 8.69671 -0.009974 0.006460 -0.072890
6.94073 12.64450 8.64407 -0.013480 -0.018623 -0.000964
5.19468 7.93805 10.63044 0.024879 0.003007 -0.026460
8.86622 9.75928 10.54097 -0.034018 0.012996 0.021824
3.95762 11.57909 11.18377 0.024604 0.026421 -0.024447
6.10584 10.93561 7.75767 0.024073 0.032191 0.047141
7.04061 13.19661 7.70324 -0.002634 -0.014596 0.022929
7.28050 13.16854 9.54385 -0.000504 -0.009452 -0.016160
6.04094 7.24784 10.78333 0.001332 0.010600 0.004622
4.85370 8.29874 11.61467 -0.007770 0.009653 0.018869
4.37393 7.38603 10.15013 -0.011366 -0.015880 0.004580
8.92140 8.66185 10.62905 0.003332 -0.012662 -0.009747
8.97785 10.03704 9.47947 -0.000261 0.008387 -0.019693
9.70011 10.20068 11.10559 0.023251 -0.011067 0.007280
3.28692 10.70423 11.19083 -0.025390 -0.020324 -0.004313
3.66060 12.25766 11.99598 -0.004788 0.001966 0.006715
3.83777 12.10767 10.22189 -0.008518 0.006504 0.009229
5.57160 9.01144 9.76677 0.000510 0.001183 0.015262
7.64964 10.24733 11.09991 -0.004455 0.002433 -0.006617
5.31128 11.19332 11.40882 0.022244 -0.029227 -0.002759
-----------------------------------------------------------------------------------
total drift: 0.000613 -0.008868 0.004628
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5422041992 eV
energy without entropy= -116.5541646601 energy(sigma->0) = -116.54619102
d Force = 0.1542362E-03[ 0.503E-05, 0.303E-03] d Energy = 0.1603443E-03-0.611E-05
d Force = 0.4374535E+00[ 0.442E+00, 0.433E+00] d Ewald = 0.4374517E+00 0.178E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 250( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1974140E-03 (-0.2543645E-02)
number of electron 53.9999978 magnetization -0.0000001
augmentation part 2.4833714 magnetization 0.0000001
free energy = -0.116542398989E+03 energy without entropy= -0.116554357521E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 250( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1730117E-04 (-0.3279117E-04)
number of electron 53.9999978 magnetization -0.0000001
augmentation part 2.4835160 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7204
1.7204
free energy = -0.116542416290E+03 energy without entropy= -0.116554375185E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 250( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2697702E-05 (-0.2300891E-05)
number of electron 53.9999978 magnetization -0.0000001
augmentation part 2.4835160 magnetization 0.0000000
free energy = -0.116542418988E+03 energy without entropy= -0.116554376434E+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 -93.7788 2 -58.4177 3 -58.8394 4 -59.5814 5 -59.5320
6 -59.5262 7 -41.8793 8 -42.0383 9 -42.0067 10 -41.8390
11 -41.8833 12 -41.8608 13 -41.7888 14 -41.8247 15 -41.7868
16 -41.7986 17 -41.8020 18 -41.7974 19 -80.3295 20 -80.2485
21 -80.2417
E-fermi : -6.0551 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
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2 -24.8038 1.00000
3 -24.7627 1.00000
4 -18.7665 1.00000
5 -17.1369 1.00000
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23 -6.9017 1.00000
24 -6.8036 1.00000
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26 -6.5995 1.00041
27 -6.2231 0.99957
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49 0.6928 0.00000
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51 0.7473 0.00000
52 0.7912 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.8038 1.00000
3 -24.7627 1.00000
4 -18.7665 1.00000
5 -17.1369 1.00000
6 -16.7145 1.00000
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48 0.6663 0.00000
49 0.6929 0.00000
50 0.7078 0.00000
51 0.7473 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
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pseudopotential strength for first ion, spin component: 2
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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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 1151.64004 2161.38231 1307.03864 -29.62938 -208.74343 -226.32402
Hartree 1724.10038 2754.30007 2059.45587 -40.98200 -183.69628 -190.32757
E(xc) -215.73775 -215.44452 -215.61212 0.23106 -0.02010 0.01832
Local -3434.20912 -5483.59633 -3940.49069 70.32450 394.74110 415.31990
n-local -88.19745 -93.68974 -95.55773 -2.21112 -1.54545 -1.81392
augment 13.65205 15.30966 15.70227 0.55038 0.21022 0.41726
Kinetic 844.82063 857.57831 865.30001 1.64745 -1.01595 2.68719
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9870569 -3.2161024 -3.2195889 -0.0690965 -0.0698852 -0.0228544
in kB -0.3988162 -0.4293972 -0.4298627 -0.0092254 -0.0093307 -0.0030514
external PRESSURE = -0.4193587 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
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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
-----------------------------------------------------------------------------------------------
-.973E+01 -.320E+02 0.499E+02 0.977E+01 0.330E+02 -.521E+02 -.354E-01 -.951E+00 0.217E+01 0.762E-03 -.992E-04 0.147E-02
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0.603E+02 0.605E+02 0.221E+02 -.645E+02 -.634E+02 -.246E+02 0.421E+01 0.285E+01 0.246E+01 -.337E-03 0.565E-03 0.109E-03
-.398E+02 0.746E+02 -.476E+01 0.401E+02 -.802E+02 0.519E+01 -.300E+00 0.555E+01 -.441E+00 0.478E-03 0.330E-03 0.903E-03
-.491E+02 -.432E+01 0.647E+02 0.497E+02 0.574E+01 -.701E+02 -.633E+00 -.141E+01 0.536E+01 -.404E-03 -.155E-03 0.183E-03
-.801E+02 -.181E+02 -.334E+02 0.844E+02 0.204E+02 0.364E+02 -.429E+01 -.226E+01 -.291E+01 -.323E-03 0.958E-03 -.347E-03
0.762E+02 0.344E+02 -.958E+01 -.797E+02 -.388E+02 0.961E+01 0.341E+01 0.440E+01 -.339E-01 -.664E-04 -.124E-03 0.306E-03
0.449E+02 -.528E+02 -.551E+02 -.464E+02 0.563E+02 0.593E+02 0.153E+01 -.349E+01 -.419E+01 -.841E-05 0.454E-03 -.188E-03
0.450E+02 -.490E+02 0.486E+02 -.456E+02 0.518E+02 -.534E+02 0.638E+00 -.270E+01 0.483E+01 -.117E-03 -.739E-03 -.720E-03
0.786E+02 0.144E+03 0.207E+03 -.816E+02 -.142E+03 -.241E+03 0.302E+01 -.120E+01 0.340E+02 -.327E-03 -.372E-04 0.109E-02
-.143E+03 -.281E+02 -.207E+03 0.138E+03 0.383E+02 0.240E+03 0.464E+01 -.102E+02 -.329E+02 -.914E-03 -.341E-02 0.608E-02
0.246E+02 -.117E+03 -.229E+03 -.581E+01 0.122E+03 0.259E+03 -.188E+02 -.526E+01 -.296E+02 0.893E-03 0.358E-03 0.106E-02
-----------------------------------------------------------------------------------------------
0.698E+01 0.882E+01 0.248E+02 0.284E-13 -.284E-13 0.000E+00 -.698E+01 -.882E+01 -.248E+02 -.504E-02 -.721E-02 0.174E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23857 10.43649 10.27399 0.000814 0.009136 0.006533
6.43048 11.40368 8.69597 0.005731 0.029320 -0.029413
6.94027 12.64470 8.64348 -0.018304 -0.031880 -0.009191
5.19565 7.93832 10.63025 0.006012 -0.004812 -0.004068
8.86568 9.75871 10.54115 -0.022567 0.011589 0.012321
3.95761 11.57979 11.18401 0.024998 0.005953 -0.011248
6.10554 10.93551 7.75811 0.013835 0.020293 0.018596
7.04014 13.19638 7.70238 -0.002401 -0.013097 0.023116
7.28080 13.16890 9.54280 -0.002098 -0.009975 -0.013236
6.04223 7.24865 10.78451 0.000687 0.013155 0.001864
4.85360 8.29913 11.61486 -0.001790 0.003397 0.000425
4.37516 7.38493 10.15014 -0.000735 -0.008564 0.008564
8.91939 8.66099 10.62705 0.003200 -0.012444 -0.007010
8.97859 10.03774 9.47996 0.000325 0.009030 -0.016113
9.69993 10.19815 11.10702 0.020285 -0.013511 0.005448
3.28713 10.70435 11.18955 -0.021863 -0.011889 -0.004567
3.66031 12.25677 11.99738 -0.004346 0.002641 0.008032
3.83790 12.10963 10.22332 -0.007833 0.012441 -0.001842
5.57182 9.01155 9.76664 0.003473 0.005495 0.011546
7.64963 10.24763 11.09952 -0.007703 0.003698 -0.000776
5.31136 11.19332 11.40889 0.010281 -0.019975 0.001018
-----------------------------------------------------------------------------------
total drift: -0.002111 -0.006004 0.001764
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5424189879 eV
energy without entropy= -116.5543764340 energy(sigma->0) = -116.54640480
d Force = 0.2023842E-03[ 0.151E-03, 0.254E-03] d Energy = 0.2147886E-03-0.124E-04
d Force =-0.4457958E-01[-0.436E-01,-0.456E-01] d Ewald =-0.4457951E-01-0.713E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000215 1 .order -0.000202 -0.000254 -0.000151
(g-gl).g = 0.822E-03 g.g = 0.107E-02 gl.gl = 0.118E-02
g(Force) = 0.107E-02 g(Stress)= 0.000E+00 ortho = 0.137E-04
gamma = 0.69497
trial = 0.23475
opt step = 0.58030 (harmonic = 0.58030) maximal distance =0.00483697
next E = -116.542518 (d E = -0.00031)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 251( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7218842E-04 (-0.5571992E-02)
number of electron 53.9999980 magnetization -0.0000000
augmentation part 2.4834221 magnetization -0.0000001
free energy = -0.116542488479E+03 energy without entropy= -0.116554443434E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 251( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4084748E-04 (-0.7267995E-04)
number of electron 53.9999980 magnetization -0.0000000
augmentation part 2.4836876 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6897
1.6897
free energy = -0.116542529326E+03 energy without entropy= -0.116554484335E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 251( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1502073E-05 (-0.4178501E-05)
number of electron 53.9999980 magnetization -0.0000000
augmentation part 2.4836876 magnetization -0.0000001
free energy = -0.116542530828E+03 energy without entropy= -0.116554483195E+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 -93.7794 2 -58.4165 3 -58.8395 4 -59.5825 5 -59.5318
6 -59.5278 7 -41.8925 8 -42.0368 9 -42.0081 10 -41.8370
11 -41.8724 12 -41.8540 13 -41.7878 14 -41.8209 15 -41.7846
16 -41.7957 17 -41.8049 18 -41.8052 19 -80.3295 20 -80.2511
21 -80.2445
E-fermi : -6.0563 XC(G=0): -0.2599 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4564 1.00000
2 -24.8076 1.00000
3 -24.7653 1.00000
4 -18.7642 1.00000
5 -17.1373 1.00000
6 -16.7111 1.00000
7 -16.4235 1.00000
8 -14.1572 1.00000
9 -12.9137 1.00000
10 -11.8532 1.00000
11 -11.5760 1.00000
12 -11.3696 1.00000
13 -10.8701 1.00000
14 -10.8198 1.00000
15 -10.6781 1.00000
16 -10.4971 1.00000
17 -10.4317 1.00000
18 -10.2285 1.00000
19 -9.6546 1.00000
20 -8.2833 1.00000
21 -7.7454 1.00000
22 -7.5295 1.00000
23 -6.8997 1.00000
24 -6.8036 1.00000
25 -6.7004 1.00003
26 -6.6015 1.00040
27 -6.2243 0.99958
28 -1.6201 -0.00000
29 -0.5445 0.00000
30 -0.1806 0.00000
31 -0.1527 0.00000
32 0.0465 0.00000
33 0.1014 0.00000
34 0.1067 0.00000
35 0.2345 0.00000
36 0.2911 0.00000
37 0.2964 0.00000
38 0.3666 0.00000
39 0.4540 0.00000
40 0.4590 0.00000
41 0.4668 0.00000
42 0.4798 0.00000
43 0.5006 0.00000
44 0.5165 0.00000
45 0.5486 0.00000
46 0.5918 0.00000
47 0.6426 0.00000
48 0.6681 0.00000
49 0.6880 0.00000
50 0.7079 0.00000
51 0.7441 0.00000
52 0.7922 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4564 1.00000
2 -24.8076 1.00000
3 -24.7653 1.00000
4 -18.7642 1.00000
5 -17.1373 1.00000
6 -16.7111 1.00000
7 -16.4235 1.00000
8 -14.1572 1.00000
9 -12.9137 1.00000
10 -11.8532 1.00000
11 -11.5760 1.00000
12 -11.3696 1.00000
13 -10.8701 1.00000
14 -10.8198 1.00000
15 -10.6781 1.00000
16 -10.4971 1.00000
17 -10.4317 1.00000
18 -10.2285 1.00000
19 -9.6546 1.00000
20 -8.2833 1.00000
21 -7.7454 1.00000
22 -7.5295 1.00000
23 -6.8997 1.00000
24 -6.8036 1.00000
25 -6.7004 1.00003
26 -6.6015 1.00040
27 -6.2243 0.99958
28 -1.6201 -0.00000
29 -0.5445 0.00000
30 -0.1806 0.00000
31 -0.1527 0.00000
32 0.0465 0.00000
33 0.1014 0.00000
34 0.1067 0.00000
35 0.2345 0.00000
36 0.2911 0.00000
37 0.2964 0.00000
38 0.3666 0.00000
39 0.4541 0.00000
40 0.4591 0.00000
41 0.4668 0.00000
42 0.4798 0.00000
43 0.5006 0.00000
44 0.5165 0.00000
45 0.5486 0.00000
46 0.5918 0.00000
47 0.6426 0.00000
48 0.6681 0.00000
49 0.6880 0.00000
50 0.7079 0.00000
51 0.7441 0.00000
52 0.7923 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.251 -0.006 0.011 -0.001 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.251 -0.006 0.011 -0.001 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.564 -5.962 -0.676 1.210 -0.110 0.289 -0.510 0.049
-5.962 3.261 0.496 -0.892 0.080 -0.196 0.345 -0.033
-0.676 0.496 5.206 0.613 0.011 -1.631 -0.311 -0.005
1.210 -0.892 0.613 5.388 0.259 -0.311 -1.684 -0.127
-0.110 0.080 0.011 0.259 5.557 -0.005 -0.127 -1.790
0.289 -0.196 -1.631 -0.311 -0.005 0.535 0.135 0.001
-0.510 0.345 -0.311 -1.684 -0.127 0.135 0.548 0.054
0.049 -0.033 -0.005 -0.127 -1.790 0.001 0.054 0.603
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1151.00239 2161.72994 1307.39056 -30.53804 -208.60822 -226.20851
Hartree 1723.57227 2754.55577 2059.74437 -41.54714 -183.68848 -190.25683
E(xc) -215.73792 -215.44261 -215.61193 0.23093 -0.02036 0.01860
Local -3433.06568 -5484.18127 -3941.12540 71.74755 394.61517 415.14951
n-local -88.19343 -93.69584 -95.56304 -2.22937 -1.53154 -1.81128
augment 13.65527 15.30902 15.70404 0.55425 0.20967 0.41637
Kinetic 844.82724 857.52946 865.31901 1.69388 -1.04543 2.66716
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9957258 -3.2513801 -3.1982393 -0.0879461 -0.0691876 -0.0249873
in kB -0.3999737 -0.4341073 -0.4270122 -0.0117421 -0.0092376 -0.0033362
external PRESSURE = -0.4203644 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
-----------------------------------------------------------------------------------------------
-.968E+01 -.321E+02 0.499E+02 0.971E+01 0.331E+02 -.521E+02 -.286E-01 -.948E+00 0.214E+01 -.131E-03 -.203E-03 0.157E-02
0.171E+02 -.497E+01 0.142E+03 -.178E+02 0.266E+01 -.140E+03 0.694E+00 0.238E+01 -.217E+01 -.699E-03 -.396E-02 0.454E-02
-.651E+02 -.184E+03 0.885E+02 0.653E+02 0.185E+03 -.887E+02 -.164E+00 -.430E+00 0.127E+00 -.585E-03 -.304E-02 0.453E-02
0.832E+02 0.214E+03 -.726E+02 -.850E+02 -.219E+03 0.764E+02 0.178E+01 0.508E+01 -.373E+01 -.293E-02 0.119E-02 -.140E-02
-.232E+03 0.685E+02 0.235E+02 0.238E+03 -.708E+02 -.258E+02 -.587E+01 0.223E+01 0.234E+01 -.130E-02 0.371E-02 0.243E-02
0.221E+03 -.966E+02 -.345E+02 -.227E+03 0.986E+02 0.338E+02 0.627E+01 -.198E+01 0.761E+00 0.160E-03 -.164E-02 -.116E-02
0.187E+02 0.183E+02 0.809E+02 -.203E+02 -.207E+02 -.857E+02 0.167E+01 0.242E+01 0.477E+01 -.201E-03 -.668E-03 0.396E-04
-.125E+02 -.497E+02 0.624E+02 0.130E+02 0.525E+02 -.672E+02 -.509E+00 -.283E+01 0.487E+01 0.258E-03 0.621E-03 -.273E-03
-.301E+02 -.618E+02 -.312E+02 0.319E+02 0.645E+02 0.358E+02 -.177E+01 -.272E+01 -.468E+01 -.102E-03 0.378E-04 0.188E-02
-.369E+02 0.742E+02 -.169E+02 0.411E+02 -.777E+02 0.177E+02 -.426E+01 0.350E+01 -.798E+00 -.600E-03 -.395E-03 -.690E-03
0.362E+02 0.195E+02 -.704E+02 -.379E+02 -.177E+02 0.753E+02 0.174E+01 -.177E+01 -.499E+01 -.184E-03 0.158E-03 -.333E-03
0.602E+02 0.606E+02 0.221E+02 -.644E+02 -.634E+02 -.245E+02 0.420E+01 0.285E+01 0.246E+01 -.595E-03 0.101E-02 0.287E-05
-.397E+02 0.747E+02 -.458E+01 0.400E+02 -.802E+02 0.499E+01 -.290E+00 0.555E+01 -.424E+00 0.844E-03 0.889E-03 0.127E-02
-.492E+02 -.443E+01 0.647E+02 0.498E+02 0.585E+01 -.700E+02 -.641E+00 -.142E+01 0.536E+01 -.529E-03 -.196E-03 0.604E-03
-.801E+02 -.180E+02 -.335E+02 0.844E+02 0.202E+02 0.365E+02 -.429E+01 -.225E+01 -.292E+01 -.658E-03 0.141E-02 -.791E-03
0.762E+02 0.344E+02 -.945E+01 -.796E+02 -.388E+02 0.947E+01 0.341E+01 0.440E+01 -.229E-01 0.153E-03 0.331E-03 0.361E-03
0.449E+02 -.527E+02 -.552E+02 -.464E+02 0.561E+02 0.594E+02 0.154E+01 -.348E+01 -.420E+01 0.829E-04 0.439E-03 -.698E-03
0.450E+02 -.492E+02 0.485E+02 -.456E+02 0.519E+02 -.534E+02 0.639E+00 -.272E+01 0.483E+01 -.167E-03 -.131E-02 -.714E-03
0.787E+02 0.144E+03 0.207E+03 -.817E+02 -.142E+03 -.241E+03 0.302E+01 -.124E+01 0.341E+02 -.117E-02 0.139E-02 0.682E-03
-.143E+03 -.283E+02 -.207E+03 0.138E+03 0.386E+02 0.240E+03 0.464E+01 -.102E+02 -.329E+02 -.101E-03 -.502E-02 0.811E-02
0.247E+02 -.117E+03 -.229E+03 -.596E+01 0.122E+03 0.259E+03 -.187E+02 -.523E+01 -.296E+02 -.180E-02 0.236E-02 0.702E-03
-----------------------------------------------------------------------------------------------
0.696E+01 0.885E+01 0.247E+02 0.284E-13 -.114E-12 0.000E+00 -.695E+01 -.886E+01 -.247E+02 -.103E-01 -.289E-02 0.207E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23836 10.43699 10.27424 0.003942 0.008300 -0.021168
6.42946 11.40366 8.69488 0.030569 0.064703 0.034384
6.93959 12.64501 8.64262 -0.024669 -0.052760 -0.021649
5.19709 7.93873 10.62997 -0.021239 -0.015924 0.028724
8.86489 9.75788 10.54141 -0.007539 0.009561 -0.000522
3.95760 11.58083 11.18435 0.024968 -0.024428 0.006686
6.10509 10.93537 7.75877 -0.001552 0.002623 -0.024931
7.03946 13.19603 7.70112 -0.002300 -0.011619 0.023851
7.28125 13.16944 9.54125 -0.004789 -0.011250 -0.009403
6.04412 7.24984 10.78625 -0.000012 0.016616 -0.002639
4.85345 8.29971 11.61514 0.006821 -0.005555 -0.026688
4.37698 7.38331 10.15014 0.013740 0.001778 0.013809
8.91645 8.65973 10.62411 0.003057 -0.010770 -0.002913
8.97969 10.03875 9.48069 0.000498 0.010101 -0.010918
9.69966 10.19443 11.10913 0.015618 -0.016974 0.002619
3.28744 10.70454 11.18767 -0.016068 0.001531 -0.005083
3.65988 12.25546 11.99944 -0.003320 0.003428 0.008904
3.83810 12.11251 10.22542 -0.006961 0.021345 -0.018275
5.57215 9.01171 9.76644 0.006704 0.011115 0.009783
7.64963 10.24808 11.09894 -0.014669 0.006989 0.009461
5.31148 11.19333 11.40899 -0.002797 -0.008810 0.005965
-----------------------------------------------------------------------------------
total drift: -0.002203 -0.004398 0.003748
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5425308281 eV
energy without entropy= -116.5544831947 energy(sigma->0) = -116.54651495
d Force = 0.1069744E-03[-0.842E-05, 0.222E-03] d Energy = 0.1118403E-03-0.487E-05
d Force =-0.6188410E-01[-0.597E-01,-0.641E-01] d Ewald =-0.6188386E-01-0.245E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 252( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1663364E-03 (-0.4056961E-02)
number of electron 53.9999981 magnetization -0.0000000
augmentation part 2.4836068 magnetization 0.0000000
free energy = -0.116542695662E+03 energy without entropy= -0.116554657312E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 252( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2805046E-04 (-0.5595444E-04)
number of electron 53.9999981 magnetization 0.0000000
augmentation part 2.4838557 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5352
1.5352
free energy = -0.116542723713E+03 energy without entropy= -0.116554684915E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 252( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3281243E-06 (-0.4382445E-05)
number of electron 53.9999981 magnetization 0.0000000
augmentation part 2.4838557 magnetization -0.0000000
free energy = -0.116542724041E+03 energy without entropy= -0.116554685011E+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 -93.7800 2 -58.4140 3 -58.8344 4 -59.5819 5 -59.5338
6 -59.5302 7 -41.8921 8 -42.0365 9 -42.0018 10 -41.8369
11 -41.8712 12 -41.8534 13 -41.7842 14 -41.8170 15 -41.7820
16 -41.7923 17 -41.8028 18 -41.8050 19 -80.3308 20 -80.2540
21 -80.2465
E-fermi : -6.0578 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 -25.4590 1.00000
2 -24.8090 1.00000
3 -24.7686 1.00000
4 -18.7706 1.00000
5 -17.1373 1.00000
6 -16.7108 1.00000
7 -16.4223 1.00000
8 -14.1542 1.00000
9 -12.9149 1.00000
10 -11.8542 1.00000
11 -11.5776 1.00000
12 -11.3701 1.00000
13 -10.8706 1.00000
14 -10.8204 1.00000
15 -10.6784 1.00000
16 -10.4957 1.00000
17 -10.4306 1.00000
18 -10.2297 1.00000
19 -9.6572 1.00000
20 -8.2798 1.00000
21 -7.7450 1.00000
22 -7.5304 1.00000
23 -6.9030 1.00000
24 -6.8034 1.00000
25 -6.7010 1.00003
26 -6.6020 1.00041
27 -6.2258 0.99956
28 -1.6123 -0.00000
29 -0.5442 0.00000
30 -0.1800 0.00000
31 -0.1525 0.00000
32 0.0474 0.00000
33 0.1012 0.00000
34 0.1063 0.00000
35 0.2352 0.00000
36 0.2906 0.00000
37 0.2964 0.00000
38 0.3674 0.00000
39 0.4541 0.00000
40 0.4584 0.00000
41 0.4671 0.00000
42 0.4803 0.00000
43 0.5024 0.00000
44 0.5162 0.00000
45 0.5484 0.00000
46 0.5917 0.00000
47 0.6438 0.00000
48 0.6689 0.00000
49 0.6856 0.00000
50 0.7089 0.00000
51 0.7410 0.00000
52 0.7928 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4590 1.00000
2 -24.8090 1.00000
3 -24.7686 1.00000
4 -18.7706 1.00000
5 -17.1373 1.00000
6 -16.7108 1.00000
7 -16.4223 1.00000
8 -14.1542 1.00000
9 -12.9149 1.00000
10 -11.8542 1.00000
11 -11.5776 1.00000
12 -11.3701 1.00000
13 -10.8706 1.00000
14 -10.8204 1.00000
15 -10.6784 1.00000
16 -10.4957 1.00000
17 -10.4306 1.00000
18 -10.2297 1.00000
19 -9.6572 1.00000
20 -8.2798 1.00000
21 -7.7450 1.00000
22 -7.5304 1.00000
23 -6.9030 1.00000
24 -6.8034 1.00000
25 -6.7010 1.00003
26 -6.6020 1.00041
27 -6.2258 0.99956
28 -1.6123 -0.00000
29 -0.5442 0.00000
30 -0.1800 0.00000
31 -0.1525 0.00000
32 0.0474 0.00000
33 0.1012 0.00000
34 0.1063 0.00000
35 0.2352 0.00000
36 0.2906 0.00000
37 0.2964 0.00000
38 0.3674 0.00000
39 0.4541 0.00000
40 0.4584 0.00000
41 0.4671 0.00000
42 0.4803 0.00000
43 0.5024 0.00000
44 0.5162 0.00000
45 0.5484 0.00000
46 0.5917 0.00000
47 0.6438 0.00000
48 0.6689 0.00000
49 0.6856 0.00000
50 0.7089 0.00000
51 0.7410 0.00000
52 0.7928 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.567 -5.964 -0.677 1.215 -0.109 0.290 -0.512 0.048
-5.964 3.263 0.496 -0.895 0.079 -0.196 0.347 -0.033
-0.677 0.496 5.206 0.614 0.010 -1.631 -0.312 -0.004
1.215 -0.895 0.614 5.388 0.259 -0.311 -1.685 -0.127
-0.109 0.079 0.010 0.259 5.559 -0.005 -0.127 -1.791
0.290 -0.196 -1.631 -0.311 -0.005 0.535 0.136 0.001
-0.512 0.347 -0.312 -1.685 -0.127 0.136 0.549 0.054
0.048 -0.033 -0.004 -0.127 -1.791 0.001 0.054 0.603
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
------------------------ 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 1150.62289 2162.23599 1307.58111 -31.13010 -208.76608 -226.24808
Hartree 1723.22308 2754.82517 2060.11468 -41.99206 -183.81324 -190.27876
E(xc) -215.74060 -215.44439 -215.61519 0.23065 -0.02037 0.01881
Local -3432.33725 -5484.88890 -3941.73981 72.77949 394.89324 415.20960
n-local -88.20096 -93.69374 -95.56439 -2.23532 -1.52897 -1.80949
augment 13.65664 15.30708 15.70474 0.55638 0.21009 0.41604
Kinetic 844.85134 857.51539 865.35921 1.72296 -1.04636 2.65879
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9807099 -3.1992478 -3.2155007 -0.0680086 -0.0716964 -0.0330801
in kB -0.3979688 -0.4271469 -0.4293169 -0.0090802 -0.0095725 -0.0044167
external PRESSURE = -0.4181442 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
-----------------------------------------------------------------------------------------------
-.962E+01 -.322E+02 0.500E+02 0.966E+01 0.332E+02 -.522E+02 -.297E-01 -.943E+00 0.212E+01 0.275E-03 0.194E-02 0.146E-02
0.172E+02 -.479E+01 0.142E+03 -.179E+02 0.243E+01 -.140E+03 0.679E+00 0.234E+01 -.216E+01 0.168E-02 -.374E-03 0.347E-02
-.651E+02 -.184E+03 0.886E+02 0.653E+02 0.185E+03 -.887E+02 -.146E+00 -.399E+00 0.136E+00 0.134E-02 -.332E-03 0.504E-02
0.832E+02 0.214E+03 -.726E+02 -.850E+02 -.219E+03 0.764E+02 0.178E+01 0.508E+01 -.373E+01 -.384E-02 -.962E-03 -.330E-03
-.232E+03 0.687E+02 0.234E+02 0.238E+03 -.709E+02 -.258E+02 -.586E+01 0.223E+01 0.233E+01 0.129E-02 0.367E-02 0.144E-02
0.221E+03 -.967E+02 -.345E+02 -.227E+03 0.986E+02 0.338E+02 0.626E+01 -.198E+01 0.763E+00 0.309E-03 -.109E-02 -.114E-02
0.187E+02 0.183E+02 0.809E+02 -.204E+02 -.207E+02 -.857E+02 0.167E+01 0.242E+01 0.477E+01 0.477E-03 0.320E-03 0.686E-03
-.125E+02 -.497E+02 0.624E+02 0.130E+02 0.526E+02 -.672E+02 -.511E+00 -.283E+01 0.487E+01 0.233E-03 -.230E-03 0.128E-02
-.302E+02 -.618E+02 -.311E+02 0.320E+02 0.645E+02 0.357E+02 -.178E+01 -.272E+01 -.466E+01 -.717E-03 -.113E-02 0.360E-04
-.369E+02 0.741E+02 -.170E+02 0.412E+02 -.776E+02 0.178E+02 -.427E+01 0.350E+01 -.805E+00 -.109E-02 -.573E-03 -.480E-03
0.363E+02 0.195E+02 -.703E+02 -.380E+02 -.177E+02 0.753E+02 0.175E+01 -.177E+01 -.499E+01 -.305E-03 -.229E-03 -.174E-03
0.602E+02 0.606E+02 0.221E+02 -.643E+02 -.635E+02 -.245E+02 0.419E+01 0.286E+01 0.245E+01 -.545E-03 0.836E-03 0.326E-03
-.396E+02 0.747E+02 -.442E+01 0.399E+02 -.802E+02 0.483E+01 -.282E+00 0.555E+01 -.409E+00 0.114E-02 0.715E-03 0.126E-02
-.493E+02 -.451E+01 0.646E+02 0.499E+02 0.594E+01 -.700E+02 -.649E+00 -.142E+01 0.535E+01 -.239E-03 0.365E-04 0.272E-03
-.801E+02 -.178E+02 -.336E+02 0.844E+02 0.200E+02 0.365E+02 -.429E+01 -.223E+01 -.292E+01 -.348E-03 0.154E-02 -.816E-03
0.762E+02 0.344E+02 -.933E+01 -.796E+02 -.388E+02 0.934E+01 0.340E+01 0.439E+01 -.129E-01 0.114E-03 -.769E-05 0.512E-03
0.449E+02 -.525E+02 -.553E+02 -.464E+02 0.560E+02 0.595E+02 0.154E+01 -.347E+01 -.420E+01 0.149E-03 0.490E-03 -.589E-03
0.449E+02 -.493E+02 0.484E+02 -.456E+02 0.520E+02 -.533E+02 0.642E+00 -.273E+01 0.482E+01 0.312E-04 -.120E-02 -.679E-03
0.787E+02 0.144E+03 0.207E+03 -.818E+02 -.142E+03 -.241E+03 0.302E+01 -.123E+01 0.340E+02 -.425E-02 -.433E-02 0.399E-02
-.143E+03 -.286E+02 -.207E+03 0.139E+03 0.389E+02 0.240E+03 0.465E+01 -.103E+02 -.329E+02 0.144E-02 -.440E-02 0.690E-02
0.247E+02 -.117E+03 -.229E+03 -.600E+01 0.122E+03 0.259E+03 -.187E+02 -.519E+01 -.297E+02 0.168E-02 0.302E-02 0.809E-03
-----------------------------------------------------------------------------------------------
0.696E+01 0.883E+01 0.247E+02 -.142E-13 0.853E-13 0.568E-13 -.696E+01 -.883E+01 -.248E+02 -.119E-02 -.230E-02 0.233E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23824 10.43753 10.27413 0.004291 0.009524 -0.032962
6.42907 11.40460 8.69449 -0.000252 -0.015633 0.045387
6.93867 12.64448 8.64159 0.014618 0.027357 -0.005502
5.19798 7.93884 10.63016 -0.022023 -0.013045 0.031142
8.86411 9.75733 10.54162 0.008015 0.000436 -0.010970
3.95795 11.58133 11.18474 0.006638 -0.027708 0.012788
6.10469 10.93530 7.75896 -0.004520 0.001399 -0.028385
7.03886 13.19557 7.70041 -0.002879 -0.008726 0.014425
7.28155 13.16972 9.53983 -0.010871 -0.017907 -0.016722
6.04570 7.25108 10.78766 0.000371 0.016429 -0.003916
4.85342 8.30011 11.61499 0.006679 -0.006544 -0.028801
4.37869 7.38199 10.15035 0.016995 0.005406 0.013617
8.91404 8.65851 10.62162 0.000787 -0.000781 -0.000411
8.98061 10.03975 9.48113 -0.000560 0.010209 -0.000844
9.69967 10.19108 11.11093 0.006938 -0.019386 -0.001263
3.28746 10.70471 11.18603 -0.008126 0.012629 -0.005116
3.65948 12.25442 12.00128 0.001068 -0.003419 0.002765
3.83816 12.11522 10.22690 -0.002876 0.018284 -0.015401
5.57252 9.01200 9.76641 0.003613 0.006418 0.008326
7.64940 10.24856 11.09860 -0.011078 0.008347 0.014371
5.31153 11.19321 11.40916 -0.006825 -0.003288 0.007475
-----------------------------------------------------------------------------------
total drift: -0.002184 -0.003692 -0.002762
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5427240410 eV
energy without entropy= -116.5546850106 energy(sigma->0) = -116.54671103
d Force = 0.1874959E-03[ 0.957E-04, 0.279E-03] d Energy = 0.1932129E-03-0.572E-05
d Force =-0.3171438E+00[-0.316E+00,-0.319E+00] d Ewald =-0.3171432E+00-0.603E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000193 1 .order -0.000187 -0.000279 -0.000096
(g-gl).g = 0.101E-02 g.g = 0.942E-03 gl.gl = 0.107E-02
g(Force) = 0.942E-03 g(Stress)= 0.000E+00 ortho =-0.244E-04
gamma = 0.94608
trial = 0.30386
opt step = 0.46215 (harmonic = 0.46215) maximal distance =0.00412039
next E = -116.542743 (d E = -0.00021)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 253( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2259770E-04 (-0.1091583E-02)
number of electron 53.9999982 magnetization 0.0000000
augmentation part 2.4837900 magnetization -0.0000001
free energy = -0.116542746311E+03 energy without entropy= -0.116554711736E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 253( 2) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7317500E-05 (-0.1466023E-04)
number of electron 53.9999982 magnetization 0.0000000
augmentation part 2.4839143 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5377
1.5377
free energy = -0.116542753628E+03 energy without entropy= -0.116554718119E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 253( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1657443E-05 (-0.9784783E-06)
number of electron 53.9999982 magnetization 0.0000000
augmentation part 2.4839143 magnetization -0.0000001
free energy = -0.116542755286E+03 energy without entropy= -0.116554719703E+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 -93.7802 2 -58.4137 3 -58.8338 4 -59.5825 5 -59.5343
6 -59.5309 7 -41.8917 8 -42.0359 9 -41.9991 10 -41.8369
11 -41.8709 12 -41.8539 13 -41.7821 14 -41.8152 15 -41.7811
16 -41.7908 17 -41.8015 18 -41.8049 19 -80.3302 20 -80.2555
21 -80.2481
E-fermi : -6.0586 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 -25.4602 1.00000
2 -24.8094 1.00000
3 -24.7703 1.00000
4 -18.7746 1.00000
5 -17.1373 1.00000
6 -16.7107 1.00000
7 -16.4216 1.00000
8 -14.1532 1.00000
9 -12.9156 1.00000
10 -11.8546 1.00000
11 -11.5785 1.00000
12 -11.3707 1.00000
13 -10.8710 1.00000
14 -10.8208 1.00000
15 -10.6785 1.00000
16 -10.4950 1.00000
17 -10.4301 1.00000
18 -10.2303 1.00000
19 -9.6591 1.00000
20 -8.2782 1.00000
21 -7.7447 1.00000
22 -7.5309 1.00000
23 -6.9053 1.00000
24 -6.8034 1.00000
25 -6.7012 1.00003
26 -6.6024 1.00041
27 -6.2266 0.99956
28 -1.6089 -0.00000
29 -0.5444 0.00000
30 -0.1800 0.00000
31 -0.1522 0.00000
32 0.0477 0.00000
33 0.1016 0.00000
34 0.1066 0.00000
35 0.2363 0.00000
36 0.2899 0.00000
37 0.2962 0.00000
38 0.3673 0.00000
39 0.4546 0.00000
40 0.4583 0.00000
41 0.4670 0.00000
42 0.4804 0.00000
43 0.5027 0.00000
44 0.5166 0.00000
45 0.5479 0.00000
46 0.5914 0.00000
47 0.6463 0.00000
48 0.6688 0.00000
49 0.6860 0.00000
50 0.7090 0.00000
51 0.7400 0.00000
52 0.7929 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4602 1.00000
2 -24.8094 1.00000
3 -24.7703 1.00000
4 -18.7746 1.00000
5 -17.1373 1.00000
6 -16.7107 1.00000
7 -16.4216 1.00000
8 -14.1532 1.00000
9 -12.9156 1.00000
10 -11.8546 1.00000
11 -11.5785 1.00000
12 -11.3707 1.00000
13 -10.8710 1.00000
14 -10.8208 1.00000
15 -10.6785 1.00000
16 -10.4950 1.00000
17 -10.4301 1.00000
18 -10.2303 1.00000
19 -9.6591 1.00000
20 -8.2782 1.00000
21 -7.7447 1.00000
22 -7.5309 1.00000
23 -6.9053 1.00000
24 -6.8034 1.00000
25 -6.7012 1.00003
26 -6.6024 1.00041
27 -6.2266 0.99956
28 -1.6089 -0.00000
29 -0.5444 0.00000
30 -0.1800 0.00000
31 -0.1522 0.00000
32 0.0477 0.00000
33 0.1016 0.00000
34 0.1066 0.00000
35 0.2363 0.00000
36 0.2900 0.00000
37 0.2962 0.00000
38 0.3673 0.00000
39 0.4546 0.00000
40 0.4583 0.00000
41 0.4670 0.00000
42 0.4804 0.00000
43 0.5028 0.00000
44 0.5166 0.00000
45 0.5479 0.00000
46 0.5914 0.00000
47 0.6463 0.00000
48 0.6688 0.00000
49 0.6860 0.00000
50 0.7090 0.00000
51 0.7400 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.569 -5.965 -0.678 1.218 -0.108 0.290 -0.513 0.048
-5.965 3.264 0.497 -0.897 0.078 -0.196 0.347 -0.033
-0.678 0.497 5.207 0.615 0.009 -1.631 -0.312 -0.004
1.218 -0.897 0.615 5.389 0.259 -0.311 -1.685 -0.127
-0.108 0.078 0.009 0.259 5.560 -0.004 -0.127 -1.791
0.290 -0.196 -1.631 -0.311 -0.004 0.535 0.136 0.001
-0.513 0.347 -0.312 -1.685 -0.127 0.136 0.549 0.054
0.048 -0.033 -0.004 -0.127 -1.791 0.001 0.054 0.603
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
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-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
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-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1150.42429 2162.49951 1307.68015 -31.43842 -208.84868 -226.26866
Hartree 1723.04060 2754.96836 2060.30706 -42.22147 -183.88321 -190.29256
E(xc) -215.74161 -215.44496 -215.61652 0.23052 -0.02038 0.01892
Local -3431.95609 -5485.26015 -3942.06210 73.31493 395.04367 415.24350
n-local -88.20470 -93.69275 -95.56339 -2.23814 -1.52745 -1.80803
augment 13.65725 15.30596 15.70492 0.55748 0.21028 0.41587
Kinetic 844.86513 857.50963 865.38101 1.73845 -1.04597 2.65473
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9709874 -3.1702587 -3.2247188 -0.0566522 -0.0717360 -0.0362377
in kB -0.3966707 -0.4232764 -0.4305476 -0.0075639 -0.0095778 -0.0048383
external PRESSURE = -0.4168316 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
-----------------------------------------------------------------------------------------------
-.959E+01 -.323E+02 0.501E+02 0.963E+01 0.332E+02 -.522E+02 -.302E-01 -.940E+00 0.211E+01 -.107E-03 0.400E-03 0.721E-03
0.173E+02 -.469E+01 0.142E+03 -.180E+02 0.230E+01 -.140E+03 0.673E+00 0.233E+01 -.216E+01 0.547E-03 -.907E-03 0.198E-02
-.652E+02 -.184E+03 0.886E+02 0.653E+02 0.185E+03 -.887E+02 -.139E+00 -.385E+00 0.141E+00 0.928E-03 0.484E-03 0.259E-02
0.832E+02 0.214E+03 -.726E+02 -.850E+02 -.219E+03 0.763E+02 0.178E+01 0.508E+01 -.373E+01 -.207E-02 -.172E-03 -.511E-03
-.232E+03 0.687E+02 0.234E+02 0.238E+03 -.709E+02 -.258E+02 -.586E+01 0.223E+01 0.233E+01 0.830E-03 0.195E-02 0.730E-03
0.221E+03 -.967E+02 -.346E+02 -.227E+03 0.987E+02 0.338E+02 0.626E+01 -.198E+01 0.765E+00 -.114E-03 -.707E-03 -.698E-03
0.187E+02 0.183E+02 0.809E+02 -.204E+02 -.208E+02 -.857E+02 0.167E+01 0.242E+01 0.477E+01 0.140E-03 -.374E-04 0.213E-03
-.125E+02 -.497E+02 0.624E+02 0.130E+02 0.526E+02 -.673E+02 -.513E+00 -.284E+01 0.487E+01 0.173E-03 0.492E-04 0.543E-03
-.302E+02 -.618E+02 -.311E+02 0.320E+02 0.645E+02 0.357E+02 -.178E+01 -.272E+01 -.466E+01 -.290E-03 -.421E-03 0.190E-03
-.369E+02 0.741E+02 -.171E+02 0.412E+02 -.776E+02 0.179E+02 -.427E+01 0.349E+01 -.808E+00 -.553E-03 -.321E-03 -.268E-03
0.363E+02 0.195E+02 -.703E+02 -.380E+02 -.177E+02 0.753E+02 0.175E+01 -.177E+01 -.499E+01 -.181E-03 -.902E-04 -.736E-04
0.601E+02 0.607E+02 0.221E+02 -.643E+02 -.635E+02 -.245E+02 0.419E+01 0.286E+01 0.245E+01 -.310E-03 0.457E-03 0.136E-03
-.396E+02 0.747E+02 -.434E+01 0.399E+02 -.802E+02 0.474E+01 -.277E+00 0.555E+01 -.401E+00 0.598E-03 0.485E-03 0.672E-03
-.493E+02 -.455E+01 0.646E+02 0.500E+02 0.599E+01 -.699E+02 -.653E+00 -.143E+01 0.535E+01 -.130E-03 -.217E-04 0.258E-03
-.801E+02 -.177E+02 -.337E+02 0.844E+02 0.199E+02 0.366E+02 -.429E+01 -.222E+01 -.293E+01 -.269E-03 0.771E-03 -.487E-03
0.762E+02 0.344E+02 -.927E+01 -.796E+02 -.387E+02 0.927E+01 0.340E+01 0.439E+01 -.753E-02 0.147E-03 0.799E-04 0.259E-03
0.449E+02 -.525E+02 -.553E+02 -.464E+02 0.559E+02 0.595E+02 0.154E+01 -.346E+01 -.420E+01 0.951E-04 0.177E-03 -.404E-03
0.449E+02 -.494E+02 0.484E+02 -.456E+02 0.521E+02 -.532E+02 0.643E+00 -.273E+01 0.482E+01 -.795E-05 -.728E-03 -.252E-03
0.788E+02 0.144E+03 0.207E+03 -.818E+02 -.142E+03 -.241E+03 0.303E+01 -.122E+01 0.340E+02 -.224E-02 -.184E-02 0.164E-02
-.143E+03 -.287E+02 -.207E+03 0.139E+03 0.390E+02 0.240E+03 0.465E+01 -.103E+02 -.329E+02 0.116E-02 -.252E-02 0.350E-02
0.247E+02 -.117E+03 -.229E+03 -.602E+01 0.122E+03 0.259E+03 -.187E+02 -.517E+01 -.297E+02 0.589E-04 0.150E-02 0.307E-03
-----------------------------------------------------------------------------------------------
0.696E+01 0.882E+01 0.248E+02 0.000E+00 0.000E+00 0.114E-12 -.696E+01 -.882E+01 -.248E+02 -.160E-02 -.141E-02 0.110E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23818 10.43781 10.27408 0.004321 0.008945 -0.037923
6.42886 11.40508 8.69428 -0.015719 -0.054506 0.050458
6.93818 12.64421 8.64105 0.034029 0.067966 0.002416
5.19844 7.93889 10.63026 -0.021301 -0.011448 0.032566
8.86371 9.75704 10.54173 0.015994 -0.004792 -0.016586
3.95814 11.58159 11.18494 -0.002461 -0.028856 0.016573
6.10448 10.93526 7.75905 -0.005718 0.001552 -0.029839
7.03855 13.19534 7.70004 -0.003567 -0.007924 0.009601
7.28170 13.16986 9.53908 -0.014574 -0.022171 -0.021811
6.04653 7.25173 10.78839 0.000529 0.016380 -0.004661
4.85341 8.30032 11.61491 0.006579 -0.007135 -0.029883
4.37958 7.38130 10.15046 0.018795 0.007255 0.013441
8.91279 8.65788 10.62033 -0.000418 0.004749 0.000770
8.98109 10.04027 9.48136 -0.001183 0.010140 0.004447
9.69967 10.18934 11.11186 0.002042 -0.020926 -0.003637
3.28747 10.70481 11.18518 -0.004000 0.018342 -0.005235
3.65927 12.25388 12.00224 0.003434 -0.006940 -0.000700
3.83819 12.11663 10.22767 -0.000616 0.016526 -0.013903
5.57271 9.01216 9.76640 0.002223 0.004241 0.008080
7.64929 10.24881 11.09843 -0.010514 0.009300 0.017367
5.31156 11.19315 11.40925 -0.007873 -0.000698 0.008462
-----------------------------------------------------------------------------------
total drift: -0.001586 -0.003271 -0.001939
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5427552855 eV
energy without entropy= -116.5547197033 energy(sigma->0) = -116.54674342
d Force = 0.2695597E-04[ 0.407E-05, 0.498E-04] d Energy = 0.3124452E-04-0.429E-05
d Force =-0.1639582E+00[-0.164E+00,-0.164E+00] d Ewald =-0.1639581E+00-0.833E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 254( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1966634E-03 (-0.3451466E-02)
number of electron 53.9999984 magnetization 0.0000000
augmentation part 2.4837899 magnetization 0.0000001
free energy = -0.116542950291E+03 energy without entropy= -0.116554910098E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 254( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2736746E-04 (-0.4850814E-04)
number of electron 53.9999984 magnetization 0.0000000
augmentation part 2.4837766 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5815
1.5815
free energy = -0.116542977659E+03 energy without entropy= -0.116554936085E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 254( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3329080E-05 (-0.2425835E-05)
number of electron 53.9999984 magnetization 0.0000000
augmentation part 2.4837766 magnetization -0.0000000
free energy = -0.116542980988E+03 energy without entropy= -0.116554940283E+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 -93.7793 2 -58.4163 3 -58.8342 4 -59.5812 5 -59.5353
6 -59.5314 7 -41.8885 8 -42.0443 9 -42.0034 10 -41.8382
11 -41.8776 12 -41.8575 13 -41.7801 14 -41.8146 15 -41.7799
16 -41.7904 17 -41.7979 18 -41.7974 19 -80.3286 20 -80.2555
21 -80.2478
E-fermi : -6.0583 XC(G=0): -0.2598 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4589 1.00000
2 -24.8060 1.00000
3 -24.7702 1.00000
4 -18.7763 1.00000
5 -17.1366 1.00000
6 -16.7124 1.00000
7 -16.4194 1.00000
8 -14.1575 1.00000
9 -12.9153 1.00000
10 -11.8537 1.00000
11 -11.5775 1.00000
12 -11.3727 1.00000
13 -10.8712 1.00000
14 -10.8210 1.00000
15 -10.6771 1.00000
16 -10.4936 1.00000
17 -10.4295 1.00000
18 -10.2291 1.00000
19 -9.6587 1.00000
20 -8.2807 1.00000
21 -7.7464 1.00000
22 -7.5314 1.00000
23 -6.9057 1.00000
24 -6.8044 1.00000
25 -6.7010 1.00003
26 -6.6028 1.00041
27 -6.2263 0.99957
28 -1.6125 -0.00000
29 -0.5449 0.00000
30 -0.1802 0.00000
31 -0.1534 0.00000
32 0.0465 0.00000
33 0.1026 0.00000
34 0.1069 0.00000
35 0.2373 0.00000
36 0.2898 0.00000
37 0.2947 0.00000
38 0.3662 0.00000
39 0.4549 0.00000
40 0.4580 0.00000
41 0.4666 0.00000
42 0.4796 0.00000
43 0.5004 0.00000
44 0.5158 0.00000
45 0.5488 0.00000
46 0.5909 0.00000
47 0.6504 0.00000
48 0.6674 0.00000
49 0.6857 0.00000
50 0.7078 0.00000
51 0.7422 0.00000
52 0.7913 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 -24.8060 1.00000
3 -24.7702 1.00000
4 -18.7763 1.00000
5 -17.1366 1.00000
6 -16.7124 1.00000
7 -16.4194 1.00000
8 -14.1575 1.00000
9 -12.9153 1.00000
10 -11.8537 1.00000
11 -11.5775 1.00000
12 -11.3727 1.00000
13 -10.8712 1.00000
14 -10.8210 1.00000
15 -10.6771 1.00000
16 -10.4936 1.00000
17 -10.4295 1.00000
18 -10.2291 1.00000
19 -9.6587 1.00000
20 -8.2807 1.00000
21 -7.7464 1.00000
22 -7.5314 1.00000
23 -6.9057 1.00000
24 -6.8044 1.00000
25 -6.7010 1.00003
26 -6.6028 1.00041
27 -6.2263 0.99957
28 -1.6126 -0.00000
29 -0.5450 0.00000
30 -0.1803 0.00000
31 -0.1534 0.00000
32 0.0465 0.00000
33 0.1026 0.00000
34 0.1069 0.00000
35 0.2373 0.00000
36 0.2898 0.00000
37 0.2947 0.00000
38 0.3662 0.00000
39 0.4549 0.00000
40 0.4580 0.00000
41 0.4666 0.00000
42 0.4795 0.00000
43 0.5004 0.00000
44 0.5158 0.00000
45 0.5488 0.00000
46 0.5909 0.00000
47 0.6504 0.00000
48 0.6674 0.00000
49 0.6857 0.00000
50 0.7078 0.00000
51 0.7422 0.00000
52 0.7913 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.573 -5.967 -0.679 1.215 -0.106 0.290 -0.512 0.047
-5.967 3.264 0.498 -0.895 0.078 -0.197 0.347 -0.032
-0.679 0.498 5.209 0.611 0.011 -1.632 -0.311 -0.005
1.215 -0.895 0.611 5.393 0.259 -0.310 -1.686 -0.127
-0.106 0.078 0.011 0.259 5.558 -0.005 -0.127 -1.791
0.290 -0.197 -1.632 -0.310 -0.005 0.535 0.135 0.001
-0.512 0.347 -0.311 -1.686 -0.127 0.135 0.549 0.054
0.047 -0.032 -0.005 -0.127 -1.791 0.001 0.054 0.603
total augmentation occupancy for first ion, spin component: 2
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0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
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0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
------------------------ 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 1149.95216 2162.64606 1308.11436 -31.93602 -209.10264 -226.34494
Hartree 1722.70400 2755.14930 2060.61139 -42.59509 -183.99977 -190.37795
E(xc) -215.74108 -215.44514 -215.61688 0.22965 -0.02000 0.01914
Local -3431.15038 -5485.61016 -3942.78449 74.15978 395.40991 415.40740
n-local -88.21429 -93.68142 -95.54899 -2.23632 -1.54463 -1.80879
augment 13.65833 15.30535 15.70317 0.55903 0.21134 0.41597
Kinetic 844.87831 857.50782 865.37907 1.76502 -1.02138 2.65810
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9688060 -3.1840516 -3.1982224 -0.0539561 -0.0671721 -0.0310603
in kB -0.3963795 -0.4251179 -0.4270100 -0.0072039 -0.0089685 -0.0041470
external PRESSURE = -0.4161691 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
-----------------------------------------------------------------------------------------------
-.955E+01 -.324E+02 0.502E+02 0.959E+01 0.333E+02 -.523E+02 -.382E-01 -.939E+00 0.213E+01 0.277E-03 0.820E-03 0.631E-03
0.174E+02 -.478E+01 0.142E+03 -.181E+02 0.240E+01 -.140E+03 0.673E+00 0.233E+01 -.218E+01 0.338E-02 0.441E-02 -.120E-02
-.651E+02 -.184E+03 0.887E+02 0.652E+02 0.185E+03 -.888E+02 -.143E+00 -.402E+00 0.151E+00 0.227E-02 0.235E-02 0.196E-02
0.831E+02 0.214E+03 -.725E+02 -.849E+02 -.219E+03 0.763E+02 0.179E+01 0.508E+01 -.374E+01 -.288E-02 -.191E-02 -.885E-03
-.232E+03 0.688E+02 0.234E+02 0.238E+03 -.710E+02 -.257E+02 -.585E+01 0.223E+01 0.233E+01 0.347E-02 0.228E-02 -.371E-04
0.221E+03 -.968E+02 -.346E+02 -.227E+03 0.987E+02 0.338E+02 0.625E+01 -.197E+01 0.756E+00 -.147E-03 -.611E-03 -.165E-02
0.187E+02 0.183E+02 0.809E+02 -.203E+02 -.208E+02 -.857E+02 0.166E+01 0.242E+01 0.476E+01 0.407E-03 0.256E-03 -.541E-03
-.125E+02 -.497E+02 0.625E+02 0.130E+02 0.526E+02 -.674E+02 -.514E+00 -.284E+01 0.488E+01 0.506E-03 0.403E-03 0.870E-03
-.303E+02 -.618E+02 -.311E+02 0.320E+02 0.645E+02 0.357E+02 -.179E+01 -.273E+01 -.466E+01 -.161E-03 -.125E-03 -.121E-03
-.370E+02 0.741E+02 -.171E+02 0.413E+02 -.775E+02 0.179E+02 -.427E+01 0.349E+01 -.811E+00 -.105E-02 -.780E-03 -.418E-03
0.363E+02 0.195E+02 -.703E+02 -.381E+02 -.177E+02 0.753E+02 0.175E+01 -.178E+01 -.500E+01 -.381E-03 -.526E-03 0.676E-04
0.601E+02 0.608E+02 0.221E+02 -.642E+02 -.636E+02 -.246E+02 0.419E+01 0.287E+01 0.246E+01 -.569E-03 0.428E-03 0.251E-03
-.395E+02 0.747E+02 -.420E+01 0.398E+02 -.802E+02 0.459E+01 -.269E+00 0.554E+01 -.388E+00 0.137E-02 0.323E-03 0.946E-03
-.494E+02 -.465E+01 0.645E+02 0.500E+02 0.609E+01 -.699E+02 -.660E+00 -.143E+01 0.534E+01 0.135E-03 0.253E-04 -.172E-03
-.801E+02 -.175E+02 -.337E+02 0.844E+02 0.197E+02 0.367E+02 -.429E+01 -.220E+01 -.293E+01 0.172E-03 0.135E-02 -.824E-03
0.762E+02 0.344E+02 -.915E+01 -.796E+02 -.387E+02 0.914E+01 0.340E+01 0.439E+01 0.352E-02 -.161E-03 -.547E-03 0.496E-03
0.449E+02 -.524E+02 -.553E+02 -.464E+02 0.558E+02 0.595E+02 0.154E+01 -.345E+01 -.420E+01 0.179E-04 0.616E-03 -.317E-03
0.449E+02 -.495E+02 0.483E+02 -.455E+02 0.522E+02 -.531E+02 0.643E+00 -.274E+01 0.480E+01 0.795E-04 -.966E-03 -.717E-03
0.789E+02 0.144E+03 0.207E+03 -.819E+02 -.143E+03 -.241E+03 0.303E+01 -.119E+01 0.340E+02 -.380E-02 -.563E-02 0.359E-02
-.143E+03 -.289E+02 -.207E+03 0.139E+03 0.392E+02 0.240E+03 0.466E+01 -.103E+02 -.329E+02 0.308E-02 -.462E-02 0.186E-03
0.247E+02 -.117E+03 -.229E+03 -.597E+01 0.122E+03 0.259E+03 -.188E+02 -.513E+01 -.297E+02 0.424E-02 0.118E-02 -.193E-02
-----------------------------------------------------------------------------------------------
0.698E+01 0.877E+01 0.248E+02 -.426E-13 -.711E-13 0.000E+00 -.699E+01 -.877E+01 -.248E+02 0.103E-01 -.128E-02 0.174E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23812 10.43843 10.27350 -0.000660 -0.000355 -0.015497
6.42829 11.40528 8.69453 -0.013002 -0.042129 0.018277
6.93774 12.64457 8.64010 0.025415 0.034968 0.018125
5.19901 7.93885 10.63085 -0.002358 -0.000795 0.010381
8.86318 9.75646 10.54172 0.017448 -0.008885 -0.015466
3.95844 11.58170 11.18551 -0.016123 -0.005787 0.003824
6.10404 10.93520 7.75885 -0.003804 0.005913 -0.016262
7.03794 13.19480 7.69950 -0.002105 0.003457 -0.012372
7.28180 13.16985 9.53747 -0.009862 -0.011336 -0.007376
6.04802 7.25310 10.78966 0.000717 0.014113 -0.003767
4.85347 8.30060 11.61439 -0.000832 -0.001314 -0.011727
4.38142 7.38015 10.15083 0.012794 0.005120 0.008909
8.91052 8.65680 10.61799 -0.002451 0.012456 0.001748
8.98194 10.04133 9.48184 -0.001460 0.011275 0.008408
9.69971 10.18592 11.11350 -0.003866 -0.020737 -0.006454
3.28744 10.70520 11.18357 -0.003257 0.017004 -0.004624
3.65893 12.25281 12.00397 0.006627 -0.013807 -0.005890
3.83823 12.11939 10.22889 0.004087 0.004370 0.003450
5.57309 9.01249 9.76648 -0.006223 -0.008907 0.009617
7.64895 10.24937 11.09832 0.002102 0.006793 0.014046
5.31152 11.19303 11.40951 -0.003186 -0.001417 0.002651
-----------------------------------------------------------------------------------
total drift: -0.002151 -0.005643 -0.005244
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5429809880 eV
energy without entropy= -116.5549402832 energy(sigma->0) = -116.54696742
d Force = 0.2222797E-03[ 0.152E-03, 0.292E-03] d Energy = 0.2257025E-03-0.342E-05
d Force =-0.1086317E+00[-0.107E+00,-0.110E+00] d Ewald =-0.1086313E+00-0.393E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000226 1 .order -0.000222 -0.000292 -0.000152
(g-gl).g = 0.104E-02 g.g = 0.110E-02 gl.gl = 0.942E-03
g(Force) = 0.110E-02 g(Stress)= 0.000E+00 ortho = 0.257E-04
gamma = 1.10338
trial = 0.25943
opt step = 0.54164 (harmonic = 0.54164) maximal distance =0.00576015
next E = -116.543060 (d E = -0.00031)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 255( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6042634E-04 (-0.4076253E-02)
number of electron 53.9999985 magnetization 0.0000001
augmentation part 2.4836916 magnetization -0.0000001
free energy = -0.116543038085E+03 energy without entropy= -0.116554992606E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 255( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3196651E-04 (-0.5724551E-04)
number of electron 53.9999985 magnetization 0.0000001
augmentation part 2.4836552 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6029
1.6029
free energy = -0.116543070052E+03 energy without entropy= -0.116555022737E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 255( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2681721E-05 (-0.2582730E-05)
number of electron 53.9999985 magnetization 0.0000001
augmentation part 2.4836552 magnetization -0.0000000
free energy = -0.116543072733E+03 energy without entropy= -0.116555026677E+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 -93.7782 2 -58.4181 3 -58.8347 4 -59.5805 5 -59.5361
6 -59.5313 7 -41.8853 8 -42.0539 9 -42.0089 10 -41.8394
11 -41.8846 12 -41.8617 13 -41.7776 14 -41.8137 15 -41.7788
16 -41.7893 17 -41.7933 18 -41.7885 19 -80.3268 20 -80.2546
21 -80.2471
E-fermi : -6.0576 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 -25.4572 1.00000
2 -24.8020 1.00000
3 -24.7696 1.00000
4 -18.7782 1.00000
5 -17.1355 1.00000
6 -16.7141 1.00000
7 -16.4165 1.00000
8 -14.1620 1.00000
9 -12.9146 1.00000
10 -11.8525 1.00000
11 -11.5759 1.00000
12 -11.3747 1.00000
13 -10.8712 1.00000
14 -10.8211 1.00000
15 -10.6751 1.00000
16 -10.4920 1.00000
17 -10.4285 1.00000
18 -10.2274 1.00000
19 -9.6583 1.00000
20 -8.2832 1.00000
21 -7.7480 1.00000
22 -7.5315 1.00000
23 -6.9060 1.00000
24 -6.8051 1.00000
25 -6.7005 1.00003
26 -6.6028 1.00040
27 -6.2256 0.99957
28 -1.6165 -0.00000
29 -0.5457 0.00000
30 -0.1810 0.00000
31 -0.1555 0.00000
32 0.0460 0.00000
33 0.1046 0.00000
34 0.1075 0.00000
35 0.2398 0.00000
36 0.2933 0.00000
37 0.2951 0.00000
38 0.3648 0.00000
39 0.4583 0.00000
40 0.4593 0.00000
41 0.4664 0.00000
42 0.4793 0.00000
43 0.4990 0.00000
44 0.5170 0.00000
45 0.5539 0.00000
46 0.5922 0.00000
47 0.6573 0.00000
48 0.6695 0.00000
49 0.6891 0.00000
50 0.7078 0.00000
51 0.7509 0.00000
52 0.7916 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4572 1.00000
2 -24.8020 1.00000
3 -24.7696 1.00000
4 -18.7782 1.00000
5 -17.1355 1.00000
6 -16.7141 1.00000
7 -16.4165 1.00000
8 -14.1620 1.00000
9 -12.9146 1.00000
10 -11.8525 1.00000
11 -11.5759 1.00000
12 -11.3747 1.00000
13 -10.8712 1.00000
14 -10.8211 1.00000
15 -10.6751 1.00000
16 -10.4920 1.00000
17 -10.4285 1.00000
18 -10.2274 1.00000
19 -9.6583 1.00000
20 -8.2832 1.00000
21 -7.7480 1.00000
22 -7.5315 1.00000
23 -6.9060 1.00000
24 -6.8051 1.00000
25 -6.7005 1.00003
26 -6.6028 1.00040
27 -6.2256 0.99957
28 -1.6165 -0.00000
29 -0.5457 0.00000
30 -0.1810 0.00000
31 -0.1555 0.00000
32 0.0460 0.00000
33 0.1046 0.00000
34 0.1075 0.00000
35 0.2398 0.00000
36 0.2933 0.00000
37 0.2951 0.00000
38 0.3648 0.00000
39 0.4583 0.00000
40 0.4593 0.00000
41 0.4664 0.00000
42 0.4793 0.00000
43 0.4990 0.00000
44 0.5170 0.00000
45 0.5539 0.00000
46 0.5922 0.00000
47 0.6572 0.00000
48 0.6694 0.00000
49 0.6890 0.00000
50 0.7078 0.00000
51 0.7509 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.010 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.010 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.577 -5.969 -0.681 1.211 -0.105 0.291 -0.511 0.047
-5.969 3.265 0.499 -0.893 0.077 -0.197 0.346 -0.032
-0.681 0.499 5.211 0.606 0.013 -1.632 -0.309 -0.006
1.211 -0.893 0.606 5.399 0.259 -0.308 -1.688 -0.127
-0.105 0.077 0.013 0.259 5.556 -0.006 -0.127 -1.790
0.291 -0.197 -1.632 -0.308 -0.006 0.535 0.135 0.001
-0.511 0.346 -0.309 -1.688 -0.127 0.135 0.550 0.054
0.047 -0.032 -0.006 -0.127 -1.790 0.001 0.054 0.603
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1149.43605 2162.80447 1308.58658 -32.47719 -209.37894 -226.42752
Hartree 1722.32662 2755.34420 2060.93184 -42.99687 -184.12865 -190.47192
E(xc) -215.74072 -215.44556 -215.61753 0.22872 -0.01957 0.01937
Local -3430.26108 -5485.99117 -3943.55812 75.07309 395.80991 415.58680
n-local -88.22694 -93.66757 -95.53225 -2.23568 -1.56363 -1.81103
augment 13.65935 15.30441 15.70092 0.56068 0.21258 0.41615
Kinetic 844.89061 857.50131 865.37376 1.79269 -0.99462 2.66156
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9719578 -3.2057605 -3.1706472 -0.0545578 -0.0629288 -0.0265766
in kB -0.3968003 -0.4280164 -0.4233282 -0.0072843 -0.0084019 -0.0035484
external PRESSURE = -0.4160483 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
-----------------------------------------------------------------------------------------------
-.951E+01 -.325E+02 0.502E+02 0.955E+01 0.335E+02 -.524E+02 -.471E-01 -.938E+00 0.215E+01 0.831E-03 0.115E-02 0.112E-03
0.174E+02 -.487E+01 0.142E+03 -.181E+02 0.250E+01 -.140E+03 0.673E+00 0.233E+01 -.220E+01 0.387E-02 0.521E-02 -.162E-02
-.650E+02 -.184E+03 0.888E+02 0.651E+02 0.185E+03 -.889E+02 -.146E+00 -.419E+00 0.161E+00 0.253E-02 0.279E-02 0.146E-02
0.830E+02 0.214E+03 -.725E+02 -.848E+02 -.219E+03 0.762E+02 0.180E+01 0.509E+01 -.375E+01 -.300E-02 -.278E-02 -.351E-03
-.232E+03 0.688E+02 0.233E+02 0.238E+03 -.711E+02 -.257E+02 -.585E+01 0.223E+01 0.232E+01 0.377E-02 0.229E-02 -.634E-03
0.221E+03 -.968E+02 -.346E+02 -.227E+03 0.988E+02 0.338E+02 0.625E+01 -.196E+01 0.748E+00 0.137E-03 -.685E-03 -.181E-02
0.187E+02 0.183E+02 0.809E+02 -.203E+02 -.208E+02 -.857E+02 0.166E+01 0.242E+01 0.475E+01 0.533E-03 0.419E-03 -.594E-03
-.125E+02 -.497E+02 0.625E+02 0.130E+02 0.526E+02 -.675E+02 -.515E+00 -.284E+01 0.490E+01 0.556E-03 0.376E-03 0.977E-03
-.303E+02 -.618E+02 -.311E+02 0.321E+02 0.645E+02 0.357E+02 -.179E+01 -.273E+01 -.467E+01 -.172E-03 -.165E-03 -.397E-03
-.370E+02 0.740E+02 -.172E+02 0.413E+02 -.775E+02 0.180E+02 -.428E+01 0.348E+01 -.815E+00 -.105E-02 -.967E-03 -.389E-03
0.364E+02 0.194E+02 -.703E+02 -.382E+02 -.177E+02 0.754E+02 0.176E+01 -.179E+01 -.500E+01 -.405E-03 -.695E-03 0.158E-03
0.600E+02 0.608E+02 0.221E+02 -.642E+02 -.637E+02 -.246E+02 0.418E+01 0.288E+01 0.246E+01 -.688E-03 0.272E-03 0.283E-03
-.394E+02 0.747E+02 -.405E+01 0.397E+02 -.803E+02 0.443E+01 -.259E+00 0.554E+01 -.375E+00 0.150E-02 0.275E-03 0.912E-03
-.494E+02 -.475E+01 0.645E+02 0.501E+02 0.620E+01 -.698E+02 -.667E+00 -.144E+01 0.534E+01 0.140E-03 0.464E-04 -.312E-03
-.801E+02 -.173E+02 -.338E+02 0.844E+02 0.195E+02 0.368E+02 -.429E+01 -.219E+01 -.294E+01 0.257E-03 0.145E-02 -.939E-03
0.762E+02 0.343E+02 -.901E+01 -.796E+02 -.387E+02 0.899E+01 0.340E+01 0.438E+01 0.156E-01 -.172E-03 -.677E-03 0.524E-03
0.449E+02 -.523E+02 -.554E+02 -.465E+02 0.557E+02 0.596E+02 0.154E+01 -.344E+01 -.421E+01 0.446E-04 0.701E-03 -.313E-03
0.449E+02 -.496E+02 0.481E+02 -.455E+02 0.523E+02 -.529E+02 0.643E+00 -.274E+01 0.478E+01 0.156E-03 -.942E-03 -.922E-03
0.790E+02 0.144E+03 0.207E+03 -.820E+02 -.143E+03 -.241E+03 0.303E+01 -.116E+01 0.340E+02 -.254E-02 -.513E-02 0.339E-02
-.144E+03 -.291E+02 -.207E+03 0.139E+03 0.394E+02 0.240E+03 0.466E+01 -.103E+02 -.329E+02 0.304E-02 -.414E-02 -.556E-03
0.247E+02 -.117E+03 -.229E+03 -.591E+01 0.122E+03 0.259E+03 -.188E+02 -.508E+01 -.297E+02 0.467E-02 0.660E-03 -.193E-02
-----------------------------------------------------------------------------------------------
0.701E+01 0.871E+01 0.249E+02 0.000E+00 0.000E+00 0.171E-12 -.703E+01 -.872E+01 -.249E+02 0.140E-01 -.549E-03 -.296E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23806 10.43910 10.27288 -0.006194 -0.010765 0.009985
6.42767 11.40550 8.69481 -0.009678 -0.028498 -0.017243
6.93725 12.64496 8.63908 0.015240 -0.001304 0.034369
5.19963 7.93880 10.63148 0.019629 0.011075 -0.012770
8.86261 9.75583 10.54171 0.017687 -0.014033 -0.014620
3.95877 11.58182 11.18614 -0.030184 0.018982 -0.009843
6.10355 10.93515 7.75863 -0.001735 0.010747 -0.001625
7.03728 13.19423 7.69891 -0.000500 0.016103 -0.036770
7.28191 13.16984 9.53571 -0.004619 0.000703 0.008129
6.04965 7.25459 10.79104 0.000903 0.011819 -0.002846
4.85354 8.30091 11.61382 -0.008948 0.005172 0.008291
4.38343 7.37889 10.15122 0.006305 0.002794 0.003965
8.90804 8.65562 10.61545 -0.004782 0.020897 0.002651
8.98286 10.04249 9.48235 -0.001649 0.012389 0.012672
9.69974 10.18221 11.11529 -0.010602 -0.020870 -0.009878
3.28740 10.70563 11.18182 -0.002516 0.015564 -0.004192
3.65857 12.25165 12.00585 0.010109 -0.021201 -0.011538
3.83829 12.12239 10.23021 0.009327 -0.008883 0.022383
5.57350 9.01285 9.76657 -0.015355 -0.022318 0.011586
7.64858 10.24999 11.09821 0.014985 0.003337 0.010850
5.31147 11.19290 11.40980 0.002577 -0.001712 -0.003558
-----------------------------------------------------------------------------------
total drift: -0.002831 -0.008594 -0.004702
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5430727335 eV
energy without entropy= -116.5550266773 energy(sigma->0) = -116.54705738
d Force = 0.8542600E-04[ 0.520E-05, 0.166E-03] d Energy = 0.9174550E-04-0.632E-05
d Force =-0.1145297E+00[-0.113E+00,-0.116E+00] d Ewald =-0.1145292E+00-0.520E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 256( 1) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1387599E-03 (-0.1565096E-02)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4837036 magnetization 0.0000001
free energy = -0.116543208812E+03 energy without entropy= -0.116555154023E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 256( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1100342E-04 (-0.2334097E-04)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4835492 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6249
1.6249
free energy = -0.116543219815E+03 energy without entropy= -0.116555163750E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 256( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2011701E-05 (-0.2462643E-05)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4835492 magnetization -0.0000000
free energy = -0.116543221827E+03 energy without entropy= -0.116555165814E+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 -93.7775 2 -58.4196 3 -58.8386 4 -59.5787 5 -59.5337
6 -59.5290 7 -41.8882 8 -42.0503 9 -42.0179 10 -41.8405
11 -41.8837 12 -41.8616 13 -41.7808 14 -41.8164 15 -41.7809
16 -41.7912 17 -41.7959 18 -41.7903 19 -80.3244 20 -80.2530
21 -80.2470
E-fermi : -6.0568 XC(G=0): -0.2573 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4550 1.00000
2 -24.8006 1.00000
3 -24.7662 1.00000
4 -18.7772 1.00000
5 -17.1354 1.00000
6 -16.7137 1.00000
7 -16.4178 1.00000
8 -14.1649 1.00000
9 -12.9143 1.00000
10 -11.8518 1.00000
11 -11.5740 1.00000
12 -11.3751 1.00000
13 -10.8707 1.00000
14 -10.8209 1.00000
15 -10.6743 1.00000
16 -10.4922 1.00000
17 -10.4286 1.00000
18 -10.2257 1.00000
19 -9.6596 1.00000
20 -8.2860 1.00000
21 -7.7472 1.00000
22 -7.5317 1.00000
23 -6.9053 1.00000
24 -6.8051 1.00000
25 -6.6994 1.00003
26 -6.6034 1.00038
27 -6.2248 0.99959
28 -1.6211 -0.00000
29 -0.5465 0.00000
30 -0.1832 0.00000
31 -0.1564 0.00000
32 0.0456 0.00000
33 0.1043 0.00000
34 0.1072 0.00000
35 0.2401 0.00000
36 0.2953 0.00000
37 0.2962 0.00000
38 0.3627 0.00000
39 0.4573 0.00000
40 0.4602 0.00000
41 0.4657 0.00000
42 0.4783 0.00000
43 0.4987 0.00000
44 0.5186 0.00000
45 0.5569 0.00000
46 0.5936 0.00000
47 0.6586 0.00000
48 0.6708 0.00000
49 0.6912 0.00000
50 0.7088 0.00000
51 0.7535 0.00000
52 0.7910 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4550 1.00000
2 -24.8006 1.00000
3 -24.7662 1.00000
4 -18.7772 1.00000
5 -17.1354 1.00000
6 -16.7137 1.00000
7 -16.4178 1.00000
8 -14.1649 1.00000
9 -12.9143 1.00000
10 -11.8518 1.00000
11 -11.5740 1.00000
12 -11.3751 1.00000
13 -10.8707 1.00000
14 -10.8209 1.00000
15 -10.6743 1.00000
16 -10.4922 1.00000
17 -10.4286 1.00000
18 -10.2257 1.00000
19 -9.6596 1.00000
20 -8.2860 1.00000
21 -7.7472 1.00000
22 -7.5317 1.00000
23 -6.9053 1.00000
24 -6.8051 1.00000
25 -6.6994 1.00003
26 -6.6034 1.00038
27 -6.2248 0.99959
28 -1.6211 -0.00000
29 -0.5465 0.00000
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31 -0.1564 0.00000
32 0.0456 0.00000
33 0.1043 0.00000
34 0.1072 0.00000
35 0.2401 0.00000
36 0.2953 0.00000
37 0.2962 0.00000
38 0.3627 0.00000
39 0.4573 0.00000
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43 0.4987 0.00000
44 0.5186 0.00000
45 0.5569 0.00000
46 0.5936 0.00000
47 0.6586 0.00000
48 0.6708 0.00000
49 0.6912 0.00000
50 0.7088 0.00000
51 0.7535 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
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.010 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.010 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
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total augmentation occupancy for first ion, spin component: 1
11.575 -5.967 -0.680 1.209 -0.106 0.291 -0.511 0.047
-5.967 3.264 0.498 -0.892 0.078 -0.197 0.346 -0.032
-0.680 0.498 5.211 0.605 0.013 -1.632 -0.308 -0.006
1.209 -0.892 0.605 5.400 0.258 -0.308 -1.689 -0.126
-0.106 0.078 0.013 0.258 5.554 -0.006 -0.126 -1.789
0.291 -0.197 -1.632 -0.308 -0.006 0.535 0.135 0.001
-0.511 0.346 -0.308 -1.689 -0.126 0.135 0.550 0.053
0.047 -0.032 -0.006 -0.126 -1.789 0.001 0.053 0.602
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
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0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
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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 1148.93570 2162.95196 1308.89890 -32.78929 -209.44515 -226.42957
Hartree 1722.09734 2755.45115 2061.03380 -43.24341 -184.15103 -190.49117
E(xc) -215.74285 -215.44703 -215.61907 0.22864 -0.01979 0.01965
Local -3429.57024 -5486.24411 -3943.92832 75.61742 395.90373 415.62002
n-local -88.23651 -93.67472 -95.53240 -2.24187 -1.56671 -1.81445
augment 13.66103 15.30387 15.69918 0.56201 0.21254 0.41595
Kinetic 844.92404 857.51139 865.37105 1.80990 -0.98706 2.65674
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9873433 -3.2033274 -3.1327132 -0.0565957 -0.0534642 -0.0228195
in kB -0.3988545 -0.4276915 -0.4182635 -0.0075564 -0.0071383 -0.0030467
external PRESSURE = -0.4149365 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
-----------------------------------------------------------------------------------------------
-.951E+01 -.326E+02 0.503E+02 0.955E+01 0.335E+02 -.524E+02 -.404E-01 -.946E+00 0.216E+01 -.896E-03 -.115E-02 -.375E-02
0.174E+02 -.495E+01 0.142E+03 -.181E+02 0.261E+01 -.140E+03 0.682E+00 0.235E+01 -.220E+01 -.213E-03 -.981E-03 -.969E-03
-.650E+02 -.184E+03 0.888E+02 0.651E+02 0.185E+03 -.890E+02 -.156E+00 -.430E+00 0.140E+00 0.327E-03 0.890E-03 -.617E-03
0.830E+02 0.214E+03 -.725E+02 -.848E+02 -.219E+03 0.763E+02 0.179E+01 0.509E+01 -.375E+01 -.883E-03 0.875E-03 -.283E-02
-.232E+03 0.689E+02 0.234E+02 0.238E+03 -.711E+02 -.257E+02 -.585E+01 0.223E+01 0.233E+01 0.372E-02 -.403E-03 -.190E-02
0.221E+03 -.968E+02 -.346E+02 -.227E+03 0.988E+02 0.338E+02 0.625E+01 -.196E+01 0.746E+00 -.240E-02 0.207E-03 -.185E-02
0.187E+02 0.183E+02 0.809E+02 -.203E+02 -.207E+02 -.857E+02 0.166E+01 0.242E+01 0.476E+01 0.292E-04 -.282E-03 -.284E-03
-.125E+02 -.497E+02 0.625E+02 0.130E+02 0.525E+02 -.674E+02 -.511E+00 -.284E+01 0.489E+01 0.263E-03 0.508E-03 -.867E-04
-.303E+02 -.618E+02 -.311E+02 0.321E+02 0.645E+02 0.358E+02 -.180E+01 -.274E+01 -.468E+01 0.246E-03 0.659E-03 0.619E-03
-.371E+02 0.740E+02 -.172E+02 0.414E+02 -.775E+02 0.180E+02 -.429E+01 0.348E+01 -.819E+00 -.501E-03 -.277E-03 -.649E-03
0.364E+02 0.194E+02 -.703E+02 -.382E+02 -.176E+02 0.753E+02 0.177E+01 -.179E+01 -.500E+01 -.703E-04 -.279E-03 -.558E-03
0.599E+02 0.609E+02 0.221E+02 -.641E+02 -.638E+02 -.246E+02 0.418E+01 0.288E+01 0.246E+01 -.121E-03 0.616E-03 -.206E-03
-.393E+02 0.748E+02 -.397E+01 0.396E+02 -.803E+02 0.434E+01 -.252E+00 0.555E+01 -.369E+00 0.106E-02 0.386E-03 0.256E-03
-.495E+02 -.483E+01 0.645E+02 0.501E+02 0.630E+01 -.698E+02 -.670E+00 -.145E+01 0.534E+01 0.132E-03 -.429E-03 0.158E-04
-.801E+02 -.172E+02 -.339E+02 0.844E+02 0.193E+02 0.368E+02 -.429E+01 -.218E+01 -.295E+01 0.935E-04 0.467E-03 -.873E-03
0.762E+02 0.343E+02 -.893E+01 -.797E+02 -.387E+02 0.890E+01 0.341E+01 0.439E+01 0.221E-01 -.105E-03 0.139E-03 0.137E-03
0.449E+02 -.522E+02 -.555E+02 -.465E+02 0.557E+02 0.597E+02 0.154E+01 -.344E+01 -.421E+01 -.318E-03 0.423E-03 -.524E-03
0.448E+02 -.497E+02 0.481E+02 -.455E+02 0.524E+02 -.529E+02 0.641E+00 -.275E+01 0.478E+01 -.173E-03 -.597E-03 -.487E-03
0.790E+02 0.144E+03 0.207E+03 -.820E+02 -.143E+03 -.241E+03 0.304E+01 -.117E+01 0.340E+02 0.388E-03 0.215E-04 -.322E-02
-.144E+03 -.292E+02 -.207E+03 0.139E+03 0.396E+02 0.240E+03 0.463E+01 -.104E+02 -.329E+02 0.326E-02 -.566E-02 -.622E-02
0.248E+02 -.117E+03 -.229E+03 -.600E+01 0.122E+03 0.259E+03 -.188E+02 -.507E+01 -.297E+02 -.340E-02 0.275E-02 -.397E-02
-----------------------------------------------------------------------------------------------
0.703E+01 0.873E+01 0.249E+02 0.284E-13 -.142E-13 0.000E+00 -.703E+01 -.873E+01 -.249E+02 0.430E-03 -.211E-02 -.280E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23792 10.43933 10.27266 -0.003491 -0.020042 0.021183
6.42715 11.40519 8.69471 0.008100 0.012229 -0.017644
6.93720 12.64517 8.63899 -0.004918 -0.035975 -0.001653
5.20030 7.93894 10.63167 0.012770 0.010214 -0.007676
8.86254 9.75524 10.54148 0.003482 -0.003154 -0.005606
3.95851 11.58218 11.18635 -0.013314 0.011465 -0.010827
6.10324 10.93528 7.75848 -0.004157 0.007644 -0.005665
7.03688 13.19413 7.69800 -0.001268 0.008475 -0.021492
7.28190 13.16984 9.53480 0.002054 0.010852 0.026694
6.05062 7.25565 10.79181 0.006370 0.005745 -0.000981
4.85344 8.30118 11.61361 -0.009739 0.004673 0.011811
4.38471 7.37819 10.15152 0.004119 0.000517 0.002046
8.90651 8.65524 10.61399 -0.005152 0.010370 0.001944
8.98338 10.04336 9.48285 -0.000263 0.013194 0.006032
9.69960 10.17970 11.11619 -0.006169 -0.017623 -0.007890
3.28734 10.70612 11.18072 -0.006253 0.010027 -0.004651
3.65851 12.25064 12.00679 0.006905 -0.015127 -0.003987
3.83846 12.12403 10.23133 0.009017 -0.007008 0.017390
5.57351 9.01272 9.76679 -0.008832 -0.009190 0.003596
7.64859 10.25040 11.09831 0.016314 0.001704 0.002190
5.31148 11.19279 11.40992 -0.005577 0.001007 -0.004814
-----------------------------------------------------------------------------------
total drift: -0.000784 -0.002302 -0.001694
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5432218268 eV
energy without entropy= -116.5551658138 energy(sigma->0) = -116.54720316
d Force = 0.1421247E-03[ 0.963E-04, 0.188E-03] d Energy = 0.1490933E-03-0.697E-05
d Force = 0.4054691E-01[ 0.412E-01, 0.399E-01] d Ewald = 0.4054678E-01 0.131E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000149 1 .order -0.000142 -0.000188 -0.000096
(g-gl).g = 0.579E-03 g.g = 0.585E-03 gl.gl = 0.110E-02
g(Force) = 0.585E-03 g(Stress)= 0.000E+00 ortho = 0.184E-04
gamma = 0.52740
trial = 0.31588
opt step = 0.64758 (harmonic = 0.64758) maximal distance =0.00335448
next E = -116.543265 (d E = -0.00019)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 257( 1) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.4413578E-04 (-0.1735271E-02)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4836570 magnetization -0.0000001
free energy = -0.116543263951E+03 energy without entropy= -0.116555199050E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 257( 2) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.1390100E-04 (-0.2637458E-04)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4834701 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6147
1.6147
free energy = -0.116543277852E+03 energy without entropy= -0.116555212122E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 257( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.7426256E-06 (-0.1962600E-05)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4834701 magnetization 0.0000001
free energy = -0.116543278595E+03 energy without entropy= -0.116555213080E+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 -93.7768 2 -58.4208 3 -58.8406 4 -59.5767 5 -59.5328
6 -59.5285 7 -41.8913 8 -42.0468 9 -42.0269 10 -41.8412
11 -41.8823 12 -41.8607 13 -41.7843 14 -41.8189 15 -41.7828
16 -41.7937 17 -41.7993 18 -41.7926 19 -80.3239 20 -80.2503
21 -80.2453
E-fermi : -6.0559 XC(G=0): -0.2569 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4528 1.00000
2 -24.7997 1.00000
3 -24.7621 1.00000
4 -18.7754 1.00000
5 -17.1356 1.00000
6 -16.7134 1.00000
7 -16.4194 1.00000
8 -14.1676 1.00000
9 -12.9139 1.00000
10 -11.8513 1.00000
11 -11.5720 1.00000
12 -11.3752 1.00000
13 -10.8704 1.00000
14 -10.8207 1.00000
15 -10.6738 1.00000
16 -10.4925 1.00000
17 -10.4290 1.00000
18 -10.2241 1.00000
19 -9.6606 1.00000
20 -8.2887 1.00000
21 -7.7465 1.00000
22 -7.5320 1.00000
23 -6.9040 1.00000
24 -6.8051 1.00000
25 -6.6982 1.00003
26 -6.6038 1.00037
27 -6.2239 0.99960
28 -1.6253 -0.00000
29 -0.5467 0.00000
30 -0.1847 0.00000
31 -0.1566 0.00000
32 0.0455 0.00000
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34 0.1065 0.00000
35 0.2396 0.00000
36 0.2948 0.00000
37 0.2991 0.00000
38 0.3622 0.00000
39 0.4566 0.00000
40 0.4612 0.00000
41 0.4664 0.00000
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46 0.5947 0.00000
47 0.6575 0.00000
48 0.6715 0.00000
49 0.6902 0.00000
50 0.7114 0.00000
51 0.7532 0.00000
52 0.7909 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4528 1.00000
2 -24.7997 1.00000
3 -24.7621 1.00000
4 -18.7754 1.00000
5 -17.1356 1.00000
6 -16.7134 1.00000
7 -16.4194 1.00000
8 -14.1676 1.00000
9 -12.9139 1.00000
10 -11.8513 1.00000
11 -11.5720 1.00000
12 -11.3752 1.00000
13 -10.8704 1.00000
14 -10.8207 1.00000
15 -10.6738 1.00000
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17 -10.4290 1.00000
18 -10.2241 1.00000
19 -9.6606 1.00000
20 -8.2887 1.00000
21 -7.7465 1.00000
22 -7.5320 1.00000
23 -6.9040 1.00000
24 -6.8051 1.00000
25 -6.6982 1.00003
26 -6.6038 1.00037
27 -6.2239 0.99960
28 -1.6253 -0.00000
29 -0.5467 0.00000
30 -0.1846 0.00000
31 -0.1566 0.00000
32 0.0456 0.00000
33 0.1036 0.00000
34 0.1065 0.00000
35 0.2396 0.00000
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47 0.6575 0.00000
48 0.6715 0.00000
49 0.6902 0.00000
50 0.7114 0.00000
51 0.7532 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
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.251 -0.005 0.011 -0.001 -0.010 0.021 -0.001
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0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
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-0.007 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.251 -0.005 0.011 -0.001 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
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-0.007 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.572 -5.966 -0.678 1.207 -0.108 0.291 -0.510 0.048
-5.966 3.263 0.497 -0.891 0.079 -0.197 0.345 -0.033
-0.678 0.497 5.210 0.603 0.013 -1.632 -0.308 -0.006
1.207 -0.891 0.603 5.402 0.256 -0.307 -1.689 -0.125
-0.108 0.079 0.013 0.256 5.550 -0.006 -0.125 -1.787
0.291 -0.197 -1.632 -0.307 -0.006 0.535 0.134 0.001
-0.510 0.345 -0.308 -1.689 -0.125 0.134 0.550 0.053
0.048 -0.033 -0.006 -0.125 -1.787 0.001 0.053 0.602
total augmentation occupancy for first ion, spin component: 2
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-0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1148.40941 2163.10675 1309.22638 -33.11656 -209.51493 -226.43123
Hartree 1721.85605 2755.56244 2061.14246 -43.50775 -184.17004 -190.50928
E(xc) -215.74549 -215.44887 -215.62106 0.22857 -0.01999 0.01998
Local -3428.84397 -5486.50983 -3944.31872 76.19408 395.99899 415.65225
n-local -88.24493 -93.68204 -95.53212 -2.24865 -1.57025 -1.81896
augment 13.66219 15.30279 15.69684 0.56339 0.21250 0.41574
Kinetic 844.95840 857.52093 865.36777 1.82866 -0.97996 2.65124
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0042019 -3.2036860 -3.0943072 -0.0582582 -0.0436768 -0.0202544
in kB -0.4011054 -0.4277394 -0.4131357 -0.0077783 -0.0058315 -0.0027043
external PRESSURE = -0.4139935 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
-----------------------------------------------------------------------------------------------
-.952E+01 -.326E+02 0.503E+02 0.956E+01 0.335E+02 -.525E+02 -.340E-01 -.956E+00 0.217E+01 -.103E-02 -.612E-04 -.364E-02
0.175E+02 -.505E+01 0.142E+03 -.181E+02 0.273E+01 -.140E+03 0.688E+00 0.237E+01 -.220E+01 -.223E-03 -.736E-03 -.872E-03
-.649E+02 -.184E+03 0.889E+02 0.651E+02 0.184E+03 -.890E+02 -.165E+00 -.442E+00 0.120E+00 -.197E-03 -.142E-03 -.318E-03
0.830E+02 0.214E+03 -.726E+02 -.848E+02 -.219E+03 0.763E+02 0.178E+01 0.509E+01 -.375E+01 -.134E-02 0.863E-03 -.279E-02
-.232E+03 0.689E+02 0.234E+02 0.238E+03 -.712E+02 -.257E+02 -.585E+01 0.224E+01 0.233E+01 0.380E-02 0.183E-03 -.206E-02
0.221E+03 -.968E+02 -.346E+02 -.227E+03 0.988E+02 0.338E+02 0.626E+01 -.197E+01 0.744E+00 -.195E-02 0.267E-03 -.210E-02
0.187E+02 0.183E+02 0.809E+02 -.203E+02 -.207E+02 -.857E+02 0.166E+01 0.242E+01 0.476E+01 0.732E-04 -.165E-03 -.960E-04
-.124E+02 -.496E+02 0.625E+02 0.129E+02 0.525E+02 -.674E+02 -.508E+00 -.283E+01 0.489E+01 0.213E-03 0.427E-03 -.143E-04
-.304E+02 -.618E+02 -.311E+02 0.322E+02 0.646E+02 0.358E+02 -.180E+01 -.274E+01 -.469E+01 0.159E-03 0.576E-03 0.698E-03
-.371E+02 0.740E+02 -.173E+02 0.414E+02 -.774E+02 0.181E+02 -.429E+01 0.347E+01 -.823E+00 -.450E-03 -.360E-03 -.686E-03
0.365E+02 0.194E+02 -.703E+02 -.383E+02 -.176E+02 0.753E+02 0.177E+01 -.179E+01 -.500E+01 -.181E-03 -.162E-03 -.482E-03
0.599E+02 0.610E+02 0.221E+02 -.641E+02 -.638E+02 -.246E+02 0.418E+01 0.289E+01 0.246E+01 -.289E-03 0.665E-03 -.281E-03
-.393E+02 0.748E+02 -.389E+01 0.395E+02 -.804E+02 0.426E+01 -.245E+00 0.555E+01 -.364E+00 0.120E-02 0.159E-03 0.276E-03
-.495E+02 -.493E+01 0.644E+02 0.502E+02 0.640E+01 -.698E+02 -.673E+00 -.146E+01 0.534E+01 0.162E-03 -.326E-03 -.248E-03
-.801E+02 -.171E+02 -.340E+02 0.844E+02 0.192E+02 0.369E+02 -.429E+01 -.217E+01 -.296E+01 0.308E-03 0.711E-03 -.825E-03
0.763E+02 0.343E+02 -.885E+01 -.797E+02 -.387E+02 0.881E+01 0.341E+01 0.439E+01 0.290E-01 -.206E-03 0.943E-04 0.119E-03
0.449E+02 -.522E+02 -.555E+02 -.465E+02 0.556E+02 0.598E+02 0.154E+01 -.344E+01 -.422E+01 -.373E-03 0.602E-03 -.469E-03
0.448E+02 -.497E+02 0.480E+02 -.454E+02 0.525E+02 -.528E+02 0.639E+00 -.276E+01 0.478E+01 -.201E-03 -.565E-03 -.678E-03
0.790E+02 0.144E+03 0.207E+03 -.821E+02 -.143E+03 -.241E+03 0.305E+01 -.118E+01 0.340E+02 0.228E-03 0.872E-03 -.343E-02
-.144E+03 -.294E+02 -.207E+03 0.139E+03 0.398E+02 0.240E+03 0.461E+01 -.104E+02 -.329E+02 0.191E-02 -.443E-02 -.600E-02
0.248E+02 -.117E+03 -.229E+03 -.610E+01 0.122E+03 0.259E+03 -.188E+02 -.505E+01 -.297E+02 -.273E-02 0.293E-02 -.403E-02
-----------------------------------------------------------------------------------------------
0.703E+01 0.875E+01 0.250E+02 0.000E+00 -.284E-13 -.171E-12 -.703E+01 -.875E+01 -.249E+02 -.111E-02 0.140E-02 -.279E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23779 10.43958 10.27243 -0.000516 -0.029269 0.032012
6.42661 11.40487 8.69461 0.024291 0.051705 -0.017909
6.93714 12.64539 8.63891 -0.025941 -0.072142 -0.039589
5.20099 7.93909 10.63186 0.006495 0.008933 -0.003136
8.86247 9.75463 10.54124 -0.010976 0.007426 0.003653
3.95823 11.58256 11.18658 0.003659 0.004798 -0.011452
6.10291 10.93541 7.75832 -0.006720 0.004523 -0.010010
7.03646 13.19403 7.69704 -0.001859 0.000788 -0.005001
7.28190 13.16984 9.53384 0.009636 0.022520 0.047383
6.05164 7.25677 10.79262 0.012317 -0.000153 0.000951
4.85334 8.30145 11.61339 -0.010007 0.004614 0.014971
4.38606 7.37746 10.15183 0.002201 -0.001369 0.000079
8.90490 8.65485 10.61246 -0.005374 -0.000110 0.001115
8.98393 10.04428 9.48337 0.001526 0.014327 -0.000794
9.69945 10.17706 11.11714 -0.001402 -0.014254 -0.005783
3.28728 10.70664 11.17957 -0.010034 0.005102 -0.005036
3.65844 12.24958 12.00777 0.003457 -0.008387 0.003921
3.83864 12.12575 10.23251 0.008655 -0.004460 0.012221
5.57352 9.01259 9.76703 -0.004729 0.002388 -0.004195
7.64860 10.25083 11.09842 0.019912 -0.002336 -0.005626
5.31149 11.19268 11.41004 -0.014591 0.005356 -0.007777
-----------------------------------------------------------------------------------
total drift: -0.002120 -0.004367 -0.001113
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5432785945 eV
energy without entropy= -116.5552130796 energy(sigma->0) = -116.54725676
d Force = 0.5274118E-04[ 0.438E-05, 0.101E-03] d Energy = 0.5676770E-04-0.403E-05
d Force = 0.4404031E-01[ 0.448E-01, 0.433E-01] d Ewald = 0.4404014E-01 0.169E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 258( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1154864E-03 (-0.9211197E-03)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4836506 magnetization 0.0000001
free energy = -0.116543393338E+03 energy without entropy= -0.116555330096E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 258( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6514590E-05 (-0.1316489E-04)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4836029 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5186
1.5186
free energy = -0.116543399853E+03 energy without entropy= -0.116555336447E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 258( 3) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.9587184E-06 (-0.7216896E-06)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4836029 magnetization 0.0000000
free energy = -0.116543400812E+03 energy without entropy= -0.116555337351E+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 -93.7774 2 -58.4194 3 -58.8397 4 -59.5765 5 -59.5322
6 -59.5280 7 -41.8911 8 -42.0427 9 -42.0235 10 -41.8411
11 -41.8802 12 -41.8596 13 -41.7860 14 -41.8199 15 -41.7842
16 -41.7950 17 -41.8014 18 -41.7958 19 -80.3255 20 -80.2486
21 -80.2445
E-fermi : -6.0559 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 -25.4529 1.00000
2 -24.8012 1.00000
3 -24.7608 1.00000
4 -18.7766 1.00000
5 -17.1361 1.00000
6 -16.7133 1.00000
7 -16.4207 1.00000
8 -14.1648 1.00000
9 -12.9137 1.00000
10 -11.8519 1.00000
11 -11.5717 1.00000
12 -11.3744 1.00000
13 -10.8709 1.00000
14 -10.8213 1.00000
15 -10.6739 1.00000
16 -10.4931 1.00000
17 -10.4297 1.00000
18 -10.2239 1.00000
19 -9.6610 1.00000
20 -8.2875 1.00000
21 -7.7455 1.00000
22 -7.5323 1.00000
23 -6.9048 1.00000
24 -6.8044 1.00000
25 -6.6977 1.00003
26 -6.6035 1.00037
27 -6.2239 0.99960
28 -1.6224 -0.00000
29 -0.5463 0.00000
30 -0.1849 0.00000
31 -0.1565 0.00000
32 0.0455 0.00000
33 0.1033 0.00000
34 0.1056 0.00000
35 0.2388 0.00000
36 0.2945 0.00000
37 0.3001 0.00000
38 0.3625 0.00000
39 0.4572 0.00000
40 0.4608 0.00000
41 0.4665 0.00000
42 0.4790 0.00000
43 0.5005 0.00000
44 0.5190 0.00000
45 0.5598 0.00000
46 0.5951 0.00000
47 0.6559 0.00000
48 0.6711 0.00000
49 0.6889 0.00000
50 0.7128 0.00000
51 0.7513 0.00000
52 0.7908 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4529 1.00000
2 -24.8012 1.00000
3 -24.7608 1.00000
4 -18.7766 1.00000
5 -17.1361 1.00000
6 -16.7133 1.00000
7 -16.4207 1.00000
8 -14.1648 1.00000
9 -12.9137 1.00000
10 -11.8519 1.00000
11 -11.5717 1.00000
12 -11.3744 1.00000
13 -10.8709 1.00000
14 -10.8213 1.00000
15 -10.6739 1.00000
16 -10.4931 1.00000
17 -10.4297 1.00000
18 -10.2239 1.00000
19 -9.6610 1.00000
20 -8.2875 1.00000
21 -7.7455 1.00000
22 -7.5323 1.00000
23 -6.9048 1.00000
24 -6.8044 1.00000
25 -6.6977 1.00003
26 -6.6035 1.00037
27 -6.2239 0.99960
28 -1.6224 -0.00000
29 -0.5463 0.00000
30 -0.1849 0.00000
31 -0.1565 0.00000
32 0.0455 0.00000
33 0.1033 0.00000
34 0.1056 0.00000
35 0.2388 0.00000
36 0.2945 0.00000
37 0.3001 0.00000
38 0.3625 0.00000
39 0.4572 0.00000
40 0.4608 0.00000
41 0.4665 0.00000
42 0.4790 0.00000
43 0.5004 0.00000
44 0.5191 0.00000
45 0.5598 0.00000
46 0.5951 0.00000
47 0.6559 0.00000
48 0.6712 0.00000
49 0.6889 0.00000
50 0.7128 0.00000
51 0.7513 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
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.251 -0.005 0.011 -0.001 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.251 -0.005 0.011 -0.001 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.570 -5.964 -0.679 1.208 -0.110 0.291 -0.510 0.049
-5.964 3.262 0.498 -0.891 0.080 -0.197 0.345 -0.033
-0.679 0.498 5.210 0.604 0.014 -1.632 -0.308 -0.006
1.208 -0.891 0.604 5.400 0.255 -0.308 -1.688 -0.125
-0.110 0.080 0.014 0.255 5.549 -0.006 -0.125 -1.787
0.291 -0.197 -1.632 -0.308 -0.006 0.535 0.134 0.002
-0.510 0.345 -0.308 -1.688 -0.125 0.134 0.550 0.053
0.049 -0.033 -0.006 -0.125 -1.787 0.002 0.053 0.602
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
------------------------ 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 1148.18218 2163.31227 1309.30732 -33.34166 -209.59204 -226.45606
Hartree 1721.72228 2755.61519 2061.25319 -43.71913 -184.21557 -190.52392
E(xc) -215.74915 -215.45181 -215.62408 0.22861 -0.02038 0.02010
Local -3428.50163 -5486.72841 -3944.51999 76.63648 396.11354 415.69231
n-local -88.25269 -93.68954 -95.54151 -2.25209 -1.56575 -1.81850
augment 13.66226 15.30095 15.69596 0.56410 0.21208 0.41546
Kinetic 844.98845 857.53182 865.37937 1.83832 -0.97739 2.64584
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0041496 -3.1653858 -3.1056037 -0.0453761 -0.0455096 -0.0247680
in kB -0.4010984 -0.4226258 -0.4146440 -0.0060584 -0.0060762 -0.0033069
external PRESSURE = -0.4127894 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
-----------------------------------------------------------------------------------------------
-.954E+01 -.326E+02 0.503E+02 0.957E+01 0.335E+02 -.525E+02 -.266E-01 -.953E+00 0.216E+01 -.302E-03 0.301E-03 -.169E-02
0.175E+02 -.496E+01 0.142E+03 -.182E+02 0.263E+01 -.140E+03 0.686E+00 0.236E+01 -.220E+01 -.654E-03 -.282E-02 0.144E-02
-.650E+02 -.184E+03 0.889E+02 0.651E+02 0.185E+03 -.891E+02 -.160E+00 -.425E+00 0.120E+00 0.251E-03 0.132E-03 0.162E-02
0.830E+02 0.214E+03 -.727E+02 -.847E+02 -.219E+03 0.764E+02 0.178E+01 0.509E+01 -.375E+01 -.203E-02 0.195E-03 -.166E-02
-.232E+03 0.690E+02 0.234E+02 0.238E+03 -.712E+02 -.257E+02 -.584E+01 0.224E+01 0.233E+01 0.105E-02 0.144E-02 -.452E-03
0.221E+03 -.968E+02 -.346E+02 -.227E+03 0.988E+02 0.338E+02 0.626E+01 -.197E+01 0.746E+00 -.224E-03 -.936E-03 -.140E-02
0.187E+02 0.183E+02 0.809E+02 -.203E+02 -.207E+02 -.857E+02 0.166E+01 0.242E+01 0.476E+01 0.143E-03 -.131E-03 0.444E-03
-.124E+02 -.496E+02 0.625E+02 0.129E+02 0.524E+02 -.674E+02 -.507E+00 -.283E+01 0.488E+01 0.116E-03 0.126E-03 0.239E-03
-.304E+02 -.618E+02 -.311E+02 0.322E+02 0.646E+02 0.358E+02 -.180E+01 -.274E+01 -.468E+01 -.161E-03 -.134E-03 0.169E-03
-.372E+02 0.740E+02 -.173E+02 0.415E+02 -.774E+02 0.181E+02 -.429E+01 0.347E+01 -.825E+00 -.358E-03 -.404E-03 -.494E-03
0.365E+02 0.194E+02 -.703E+02 -.383E+02 -.176E+02 0.753E+02 0.177E+01 -.179E+01 -.500E+01 -.249E-03 -.286E-04 -.293E-03
0.599E+02 0.610E+02 0.221E+02 -.641E+02 -.639E+02 -.246E+02 0.418E+01 0.289E+01 0.246E+01 -.397E-03 0.473E-03 -.223E-03
-.392E+02 0.748E+02 -.383E+01 0.395E+02 -.804E+02 0.419E+01 -.240E+00 0.556E+01 -.360E+00 0.713E-03 0.317E-04 0.389E-03
-.495E+02 -.499E+01 0.644E+02 0.502E+02 0.647E+01 -.698E+02 -.676E+00 -.147E+01 0.534E+01 -.554E-04 -.124E-03 -.196E-03
-.801E+02 -.170E+02 -.340E+02 0.844E+02 0.191E+02 0.370E+02 -.430E+01 -.216E+01 -.296E+01 0.137E-03 0.809E-03 -.402E-03
0.763E+02 0.343E+02 -.879E+01 -.797E+02 -.387E+02 0.875E+01 0.341E+01 0.439E+01 0.334E-01 0.332E-04 -.100E-03 0.107E-03
0.449E+02 -.521E+02 -.556E+02 -.465E+02 0.556E+02 0.598E+02 0.154E+01 -.343E+01 -.423E+01 -.173E-03 0.411E-03 -.304E-03
0.448E+02 -.498E+02 0.480E+02 -.454E+02 0.526E+02 -.528E+02 0.638E+00 -.277E+01 0.478E+01 -.104E-03 -.532E-03 -.635E-03
0.790E+02 0.144E+03 0.207E+03 -.821E+02 -.143E+03 -.241E+03 0.306E+01 -.119E+01 0.340E+02 0.374E-03 0.157E-02 -.313E-02
-.144E+03 -.295E+02 -.207E+03 0.139E+03 0.399E+02 0.240E+03 0.460E+01 -.104E+02 -.329E+02 -.168E-02 -.329E-02 -.228E-02
0.249E+02 -.117E+03 -.229E+03 -.613E+01 0.122E+03 0.259E+03 -.187E+02 -.505E+01 -.297E+02 -.440E-03 0.851E-03 -.195E-02
-----------------------------------------------------------------------------------------------
0.702E+01 0.877E+01 0.250E+02 -.568E-13 -.114E-12 0.114E-12 -.701E+01 -.877E+01 -.249E+02 -.401E-02 -.216E-02 -.107E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23769 10.43954 10.27250 0.003341 -0.025186 0.029037
6.42641 11.40502 8.69441 0.014564 0.026373 -0.013742
6.93691 12.64503 8.63856 -0.012701 -0.035372 -0.043606
5.20153 7.93926 10.63197 0.001834 0.005320 0.004905
8.86234 9.75425 10.54109 -0.016216 0.009087 0.004675
3.95806 11.58286 11.18666 0.011206 -0.002205 -0.006004
6.10263 10.93554 7.75813 -0.007342 0.003920 -0.009346
7.03616 13.19397 7.69634 -0.003051 -0.006527 0.006663
7.28196 13.17001 9.53351 0.006223 0.016836 0.039146
6.05245 7.25754 10.79320 0.014825 -0.002345 0.001980
4.85320 8.30168 11.61335 -0.008414 0.003535 0.013326
4.38702 7.37694 10.15204 0.002071 -0.001950 -0.000758
8.90374 8.65457 10.61140 -0.005563 -0.006121 -0.000396
8.98432 10.04502 9.48373 0.002499 0.014148 -0.004374
9.69934 10.17512 11.11776 0.002782 -0.011410 -0.003653
3.28717 10.70704 11.17873 -0.011857 0.003024 -0.005788
3.65842 12.24878 12.00848 0.000730 -0.003566 0.008372
3.83883 12.12692 10.23343 0.007470 0.000248 0.004024
5.57349 9.01251 9.76717 -0.001652 0.008493 -0.008904
7.64875 10.25112 11.09845 0.016000 -0.001670 -0.007640
5.31140 11.19264 11.41007 -0.016750 0.005368 -0.007917
-----------------------------------------------------------------------------------
total drift: -0.000505 -0.006102 0.001889
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5434008116 eV
energy without entropy= -116.5553373505 energy(sigma->0) = -116.54737966
d Force = 0.1202149E-03[ 0.102E-03, 0.138E-03] d Energy = 0.1222171E-03-0.200E-05
d Force =-0.5923560E-01[-0.588E-01,-0.596E-01] d Ewald =-0.5923568E-01 0.744E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000122 1 .order -0.000120 -0.000138 -0.000102
(g-gl).g = 0.907E-03 g.g = 0.902E-03 gl.gl = 0.585E-03
g(Force) = 0.902E-03 g(Stress)= 0.000E+00 ortho = 0.132E-04
gamma = 1.54923
trial = 0.14959
opt step = 0.58091 (harmonic = 0.58091) maximal distance =0.00453684
next E = -116.543547 (d E = -0.00027)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 259( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6725969E-04 (-0.7673688E-02)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4838881 magnetization -0.0000000
free energy = -0.116543467113E+03 energy without entropy= -0.116555411557E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 259( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5634345E-04 (-0.1044274E-03)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4838593 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5920
1.5920
free energy = -0.116543523456E+03 energy without entropy= -0.116555467987E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 259( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9792871E-06 (-0.6542993E-05)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4838593 magnetization 0.0000000
free energy = -0.116543524435E+03 energy without entropy= -0.116555468623E+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 -93.7793 2 -58.4169 3 -58.8394 4 -59.5745 5 -59.5293
6 -59.5263 7 -41.8900 8 -42.0306 9 -42.0128 10 -41.8427
11 -41.8759 12 -41.8571 13 -41.7914 14 -41.8230 15 -41.7876
16 -41.7984 17 -41.8081 18 -41.8051 19 -80.3278 20 -80.2484
21 -80.2447
E-fermi : -6.0572 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 -25.4542 1.00000
2 -24.8059 1.00000
3 -24.7588 1.00000
4 -18.7807 1.00000
5 -17.1378 1.00000
6 -16.7130 1.00000
7 -16.4247 1.00000
8 -14.1572 1.00000
9 -12.9137 1.00000
10 -11.8538 1.00000
11 -11.5718 1.00000
12 -11.3725 1.00000
13 -10.8729 1.00000
14 -10.8233 1.00000
15 -10.6749 1.00000
16 -10.4950 1.00000
17 -10.4320 1.00000
18 -10.2241 1.00000
19 -9.6622 1.00000
20 -8.2842 1.00000
21 -7.7430 1.00000
22 -7.5339 1.00000
23 -6.9076 1.00000
24 -6.8035 1.00000
25 -6.6974 1.00003
26 -6.6040 1.00038
27 -6.2252 0.99959
28 -1.6145 -0.00000
29 -0.5454 0.00000
30 -0.1840 0.00000
31 -0.1559 0.00000
32 0.0450 0.00000
33 0.1036 0.00000
34 0.1061 0.00000
35 0.2376 0.00000
36 0.2943 0.00000
37 0.3002 0.00000
38 0.3648 0.00000
39 0.4587 0.00000
40 0.4600 0.00000
41 0.4664 0.00000
42 0.4794 0.00000
43 0.5016 0.00000
44 0.5178 0.00000
45 0.5583 0.00000
46 0.5944 0.00000
47 0.6527 0.00000
48 0.6692 0.00000
49 0.6867 0.00000
50 0.7148 0.00000
51 0.7484 0.00000
52 0.7911 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4542 1.00000
2 -24.8059 1.00000
3 -24.7588 1.00000
4 -18.7807 1.00000
5 -17.1378 1.00000
6 -16.7130 1.00000
7 -16.4247 1.00000
8 -14.1572 1.00000
9 -12.9137 1.00000
10 -11.8538 1.00000
11 -11.5718 1.00000
12 -11.3725 1.00000
13 -10.8729 1.00000
14 -10.8233 1.00000
15 -10.6749 1.00000
16 -10.4950 1.00000
17 -10.4320 1.00000
18 -10.2241 1.00000
19 -9.6622 1.00000
20 -8.2842 1.00000
21 -7.7430 1.00000
22 -7.5339 1.00000
23 -6.9076 1.00000
24 -6.8035 1.00000
25 -6.6974 1.00003
26 -6.6040 1.00038
27 -6.2252 0.99959
28 -1.6145 -0.00000
29 -0.5454 0.00000
30 -0.1840 0.00000
31 -0.1559 0.00000
32 0.0450 0.00000
33 0.1036 0.00000
34 0.1061 0.00000
35 0.2376 0.00000
36 0.2943 0.00000
37 0.3002 0.00000
38 0.3648 0.00000
39 0.4587 0.00000
40 0.4600 0.00000
41 0.4664 0.00000
42 0.4794 0.00000
43 0.5016 0.00000
44 0.5178 0.00000
45 0.5583 0.00000
46 0.5944 0.00000
47 0.6526 0.00000
48 0.6692 0.00000
49 0.6867 0.00000
50 0.7148 0.00000
51 0.7484 0.00000
52 0.7911 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.010 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.010 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.562 -5.960 -0.680 1.209 -0.115 0.291 -0.510 0.051
-5.960 3.260 0.498 -0.891 0.083 -0.197 0.345 -0.034
-0.680 0.498 5.209 0.608 0.014 -1.632 -0.309 -0.006
1.209 -0.891 0.608 5.394 0.253 -0.309 -1.687 -0.124
-0.115 0.083 0.014 0.253 5.546 -0.007 -0.124 -1.786
0.291 -0.197 -1.632 -0.309 -0.007 0.535 0.135 0.002
-0.510 0.345 -0.309 -1.687 -0.124 0.135 0.549 0.053
0.051 -0.034 -0.006 -0.124 -1.786 0.002 0.053 0.601
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1147.52370 2163.90491 1309.53944 -33.98980 -209.81547 -226.52654
Hartree 1721.35106 2755.77203 2061.58748 -44.32632 -184.34619 -190.56274
E(xc) -215.75826 -215.45886 -215.63140 0.22866 -0.02159 0.02049
Local -3427.52480 -5487.35233 -3945.11517 77.91201 396.44171 415.80129
n-local -88.27594 -93.70784 -95.56616 -2.26266 -1.55136 -1.81805
augment 13.66434 15.29755 15.69540 0.56604 0.21080 0.41453
Kinetic 845.07514 857.56672 865.41414 1.86656 -0.96933 2.62965
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0006080 -3.0336791 -3.1321216 -0.0055116 -0.0514356 -0.0413748
in kB -0.4006255 -0.4050410 -0.4181845 -0.0007359 -0.0068674 -0.0055242
external PRESSURE = -0.4079503 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
-----------------------------------------------------------------------------------------------
-.959E+01 -.326E+02 0.504E+02 0.961E+01 0.335E+02 -.525E+02 -.333E-02 -.942E+00 0.214E+01 -.203E-02 -.134E-02 -.462E-02
0.177E+02 -.472E+01 0.142E+03 -.184E+02 0.235E+01 -.140E+03 0.683E+00 0.233E+01 -.219E+01 -.231E-02 -.785E-02 0.359E-02
-.651E+02 -.184E+03 0.890E+02 0.653E+02 0.185E+03 -.891E+02 -.146E+00 -.380E+00 0.113E+00 -.113E-02 -.313E-02 0.384E-02
0.829E+02 0.214E+03 -.728E+02 -.847E+02 -.219E+03 0.766E+02 0.176E+01 0.509E+01 -.375E+01 -.444E-02 0.131E-02 -.497E-02
-.232E+03 0.691E+02 0.235E+02 0.238E+03 -.713E+02 -.258E+02 -.584E+01 0.225E+01 0.234E+01 0.337E-02 0.200E-02 -.928E-03
0.220E+03 -.968E+02 -.346E+02 -.227E+03 0.988E+02 0.338E+02 0.626E+01 -.199E+01 0.754E+00 -.130E-02 -.276E-02 -.297E-02
0.187E+02 0.183E+02 0.809E+02 -.204E+02 -.208E+02 -.857E+02 0.166E+01 0.242E+01 0.476E+01 0.361E-03 -.364E-03 0.155E-02
-.124E+02 -.496E+02 0.625E+02 0.129E+02 0.524E+02 -.673E+02 -.503E+00 -.282E+01 0.486E+01 0.125E-03 0.905E-04 0.389E-03
-.304E+02 -.618E+02 -.310E+02 0.322E+02 0.646E+02 0.357E+02 -.180E+01 -.274E+01 -.467E+01 -.466E-03 -.505E-03 0.935E-03
-.372E+02 0.739E+02 -.174E+02 0.416E+02 -.774E+02 0.182E+02 -.430E+01 0.347E+01 -.833E+00 -.143E-02 -.564E-03 -.139E-02
0.366E+02 0.194E+02 -.703E+02 -.384E+02 -.176E+02 0.753E+02 0.178E+01 -.179E+01 -.499E+01 -.322E-03 -.275E-03 -.129E-02
0.598E+02 0.611E+02 0.221E+02 -.640E+02 -.640E+02 -.245E+02 0.417E+01 0.290E+01 0.246E+01 -.447E-03 0.168E-02 -.326E-03
-.391E+02 0.749E+02 -.367E+01 0.393E+02 -.805E+02 0.401E+01 -.226E+00 0.557E+01 -.348E+00 0.170E-02 0.612E-03 0.109E-02
-.496E+02 -.518E+01 0.644E+02 0.503E+02 0.668E+01 -.697E+02 -.684E+00 -.148E+01 0.534E+01 -.213E-03 -.851E-03 0.254E-03
-.802E+02 -.167E+02 -.342E+02 0.845E+02 0.189E+02 0.372E+02 -.431E+01 -.214E+01 -.298E+01 -.172E-03 0.172E-02 -.129E-02
0.763E+02 0.343E+02 -.862E+01 -.797E+02 -.387E+02 0.857E+01 0.341E+01 0.440E+01 0.460E-01 0.342E-03 -.830E-04 0.414E-03
0.450E+02 -.520E+02 -.558E+02 -.465E+02 0.554E+02 0.600E+02 0.155E+01 -.343E+01 -.425E+01 -.371E-03 0.708E-03 -.103E-02
0.447E+02 -.500E+02 0.479E+02 -.453E+02 0.528E+02 -.528E+02 0.635E+00 -.279E+01 0.479E+01 -.368E-03 -.179E-02 -.116E-02
0.791E+02 0.144E+03 0.207E+03 -.822E+02 -.142E+03 -.241E+03 0.308E+01 -.122E+01 0.340E+02 -.300E-03 -.944E-03 -.669E-02
-.144E+03 -.299E+02 -.207E+03 0.139E+03 0.404E+02 0.240E+03 0.456E+01 -.105E+02 -.329E+02 -.148E-02 -.140E-01 -.578E-02
0.249E+02 -.117E+03 -.229E+03 -.624E+01 0.122E+03 0.259E+03 -.187E+02 -.504E+01 -.297E+02 -.415E-02 0.279E-02 -.372E-02
-----------------------------------------------------------------------------------------------
0.699E+01 0.884E+01 0.249E+02 -.568E-13 -.284E-13 -.568E-13 -.697E+01 -.882E+01 -.249E+02 -.150E-01 -.235E-01 -.241E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23740 10.43942 10.27271 0.015200 -0.012654 0.020855
6.42583 11.40544 8.69383 -0.011467 -0.047226 -0.000659
6.93626 12.64397 8.63756 0.027526 0.071898 -0.055388
5.20307 7.93974 10.63229 -0.018869 -0.007184 0.026652
8.86196 9.75316 10.54069 -0.030666 0.019476 0.011669
3.95758 11.58372 11.18688 0.035345 -0.025196 0.008979
6.10183 10.93591 7.75760 -0.008628 0.001499 -0.007224
7.03527 13.19378 7.69431 -0.006050 -0.027676 0.040729
7.28215 13.17048 9.53257 -0.003913 -0.001000 0.013990
6.05476 7.25978 10.79485 0.021549 -0.009582 0.005055
4.85278 8.30233 11.61322 -0.004828 -0.000117 0.009033
4.38977 7.37543 10.15267 0.001036 -0.004120 -0.003103
8.90039 8.65377 10.60833 -0.005896 -0.023974 -0.003699
8.98546 10.04717 9.48476 0.005073 0.014403 -0.014817
9.69901 10.16951 11.11956 0.015554 -0.002177 0.003645
3.28683 10.70818 11.17631 -0.016949 -0.004418 -0.007732
3.65836 12.24647 12.01054 -0.006533 0.009741 0.021688
3.83938 12.13028 10.23606 0.004708 0.013337 -0.019735
5.57341 9.01229 9.76756 0.008292 0.031343 -0.025755
7.64918 10.25195 11.09854 0.001586 -0.001761 -0.014442
5.31111 11.19253 11.41015 -0.022070 0.005386 -0.009742
-----------------------------------------------------------------------------------
total drift: 0.000556 -0.003425 0.002633
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5435244353 eV
energy without entropy= -116.5554686226 energy(sigma->0) = -116.54750583
d Force = 0.1235073E-03[-0.484E-04, 0.295E-03] d Energy = 0.1236237E-03-0.116E-06
d Force =-0.1662794E+00[-0.163E+00,-0.170E+00] d Ewald =-0.1662812E+00 0.173E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 260( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9365959E-04 (-0.8771240E-03)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4839132 magnetization 0.0000002
free energy = -0.116543617116E+03 energy without entropy= -0.116555562627E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 260( 2) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.4548507E-05 (-0.1105050E-04)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4839375 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7178
1.7178
free energy = -0.116543621664E+03 energy without entropy= -0.116555567954E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 260( 3) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2865519E-05 (-0.6427298E-06)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4839375 magnetization 0.0000000
free energy = -0.116543624530E+03 energy without entropy= -0.116555570754E+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 -93.7799 2 -58.4180 3 -58.8388 4 -59.5760 5 -59.5303
6 -59.5270 7 -41.8895 8 -42.0312 9 -42.0092 10 -41.8419
11 -41.8758 12 -41.8583 13 -41.7905 14 -41.8227 15 -41.7889
16 -41.7993 17 -41.8078 18 -41.8059 19 -80.3300 20 -80.2477
21 -80.2439
E-fermi : -6.0576 XC(G=0): -0.2590 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4555 1.00000
2 -24.8077 1.00000
3 -24.7598 1.00000
4 -18.7793 1.00000
5 -17.1384 1.00000
6 -16.7138 1.00000
7 -16.4251 1.00000
8 -14.1562 1.00000
9 -12.9142 1.00000
10 -11.8547 1.00000
11 -11.5727 1.00000
12 -11.3725 1.00000
13 -10.8738 1.00000
14 -10.8242 1.00000
15 -10.6754 1.00000
16 -10.4957 1.00000
17 -10.4331 1.00000
18 -10.2249 1.00000
19 -9.6602 1.00000
20 -8.2843 1.00000
21 -7.7436 1.00000
22 -7.5340 1.00000
23 -6.9068 1.00000
24 -6.8036 1.00000
25 -6.6976 1.00003
26 -6.6042 1.00038
27 -6.2256 0.99958
28 -1.6141 -0.00000
29 -0.5447 0.00000
30 -0.1834 0.00000
31 -0.1543 0.00000
32 0.0449 0.00000
33 0.1035 0.00000
34 0.1066 0.00000
35 0.2368 0.00000
36 0.2938 0.00000
37 0.2974 0.00000
38 0.3656 0.00000
39 0.4571 0.00000
40 0.4612 0.00000
41 0.4656 0.00000
42 0.4787 0.00000
43 0.5028 0.00000
44 0.5174 0.00000
45 0.5534 0.00000
46 0.5919 0.00000
47 0.6489 0.00000
48 0.6663 0.00000
49 0.6840 0.00000
50 0.7151 0.00000
51 0.7424 0.00000
52 0.7907 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4555 1.00000
2 -24.8077 1.00000
3 -24.7598 1.00000
4 -18.7793 1.00000
5 -17.1384 1.00000
6 -16.7138 1.00000
7 -16.4251 1.00000
8 -14.1562 1.00000
9 -12.9142 1.00000
10 -11.8547 1.00000
11 -11.5727 1.00000
12 -11.3725 1.00000
13 -10.8738 1.00000
14 -10.8242 1.00000
15 -10.6754 1.00000
16 -10.4957 1.00000
17 -10.4331 1.00000
18 -10.2249 1.00000
19 -9.6602 1.00000
20 -8.2843 1.00000
21 -7.7436 1.00000
22 -7.5340 1.00000
23 -6.9068 1.00000
24 -6.8036 1.00000
25 -6.6976 1.00003
26 -6.6042 1.00038
27 -6.2256 0.99959
28 -1.6141 -0.00000
29 -0.5448 0.00000
30 -0.1834 0.00000
31 -0.1543 0.00000
32 0.0449 0.00000
33 0.1035 0.00000
34 0.1066 0.00000
35 0.2368 0.00000
36 0.2938 0.00000
37 0.2974 0.00000
38 0.3656 0.00000
39 0.4571 0.00000
40 0.4612 0.00000
41 0.4656 0.00000
42 0.4787 0.00000
43 0.5028 0.00000
44 0.5174 0.00000
45 0.5534 0.00000
46 0.5919 0.00000
47 0.6489 0.00000
48 0.6663 0.00000
49 0.6840 0.00000
50 0.7151 0.00000
51 0.7424 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.010 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.001 -0.010 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.559 -5.958 -0.680 1.208 -0.116 0.291 -0.510 0.051
-5.958 3.259 0.498 -0.891 0.084 -0.197 0.345 -0.035
-0.680 0.498 5.208 0.609 0.015 -1.631 -0.310 -0.007
1.208 -0.891 0.609 5.392 0.253 -0.309 -1.686 -0.124
-0.116 0.084 0.015 0.253 5.545 -0.007 -0.124 -1.786
0.291 -0.197 -1.631 -0.309 -0.007 0.535 0.135 0.002
-0.510 0.345 -0.310 -1.686 -0.124 0.135 0.549 0.053
0.051 -0.035 -0.007 -0.124 -1.786 0.002 0.053 0.601
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
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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 1147.43016 2163.89179 1309.65475 -34.29622 -209.86723 -226.54378
Hartree 1721.22463 2755.76684 2061.71207 -44.53619 -184.39005 -190.58555
E(xc) -215.75879 -215.45962 -215.63166 0.22834 -0.02189 0.02046
Local -3427.29892 -5487.33659 -3945.35817 78.41319 396.53038 415.84096
n-local -88.27805 -93.70777 -95.57171 -2.26423 -1.54644 -1.81616
augment 13.66452 15.29726 15.69563 0.56679 0.21037 0.41421
Kinetic 845.07513 857.57607 865.41071 1.88177 -0.96569 2.62649
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9971800 -3.0278613 -3.1442324 -0.0065521 -0.0505440 -0.0433727
in kB -0.4001678 -0.4042642 -0.4198015 -0.0008748 -0.0067484 -0.0057909
external PRESSURE = -0.4080778 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
-----------------------------------------------------------------------------------------------
-.961E+01 -.326E+02 0.503E+02 0.962E+01 0.336E+02 -.524E+02 0.153E-02 -.930E+00 0.214E+01 -.387E-03 -.805E-03 0.127E-02
0.177E+02 -.473E+01 0.142E+03 -.184E+02 0.235E+01 -.140E+03 0.685E+00 0.234E+01 -.219E+01 -.740E-03 -.161E-02 0.121E-02
-.651E+02 -.184E+03 0.890E+02 0.653E+02 0.185E+03 -.891E+02 -.148E+00 -.383E+00 0.124E+00 -.440E-03 -.473E-03 0.145E-02
0.829E+02 0.214E+03 -.729E+02 -.846E+02 -.219E+03 0.767E+02 0.176E+01 0.509E+01 -.375E+01 -.834E-03 0.132E-04 -.511E-03
-.232E+03 0.691E+02 0.235E+02 0.238E+03 -.714E+02 -.259E+02 -.584E+01 0.225E+01 0.234E+01 -.183E-03 0.272E-03 0.935E-03
0.220E+03 -.968E+02 -.346E+02 -.227E+03 0.988E+02 0.338E+02 0.626E+01 -.199E+01 0.756E+00 0.669E-03 -.115E-02 -.109E-03
0.187E+02 0.183E+02 0.809E+02 -.204E+02 -.208E+02 -.857E+02 0.166E+01 0.241E+01 0.476E+01 -.908E-04 -.320E-03 0.597E-04
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0.598E+02 0.612E+02 0.221E+02 -.639E+02 -.641E+02 -.245E+02 0.417E+01 0.291E+01 0.246E+01 -.231E-03 0.332E-03 -.680E-04
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-.496E+02 -.525E+01 0.643E+02 0.503E+02 0.675E+01 -.697E+02 -.687E+00 -.149E+01 0.534E+01 -.107E-03 -.368E-03 0.170E-03
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0.763E+02 0.343E+02 -.856E+01 -.797E+02 -.387E+02 0.850E+01 0.341E+01 0.439E+01 0.511E-01 0.183E-03 -.162E-03 0.244E-03
0.450E+02 -.520E+02 -.558E+02 -.465E+02 0.554E+02 0.601E+02 0.155E+01 -.342E+01 -.426E+01 0.228E-04 0.125E-03 -.231E-03
0.447E+02 -.501E+02 0.479E+02 -.453E+02 0.529E+02 -.527E+02 0.634E+00 -.280E+01 0.479E+01 -.116E-03 -.547E-03 -.163E-03
0.792E+02 0.144E+03 0.207E+03 -.823E+02 -.142E+03 -.241E+03 0.310E+01 -.122E+01 0.340E+02 -.761E-04 -.815E-03 0.683E-03
-.144E+03 -.301E+02 -.207E+03 0.139E+03 0.406E+02 0.240E+03 0.455E+01 -.105E+02 -.329E+02 -.181E-02 -.328E-02 0.121E-02
0.249E+02 -.116E+03 -.229E+03 -.622E+01 0.122E+03 0.259E+03 -.187E+02 -.504E+01 -.297E+02 0.792E-03 -.122E-02 0.743E-03
-----------------------------------------------------------------------------------------------
0.696E+01 0.883E+01 0.249E+02 0.142E-13 -.568E-13 -.568E-13 -.696E+01 -.883E+01 -.249E+02 -.351E-02 -.932E-02 0.708E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23737 10.43933 10.27288 0.016029 -0.003918 0.013874
6.42558 11.40537 8.69362 -0.009020 -0.042446 0.002106
6.93616 12.64394 8.63696 0.027450 0.069428 -0.037040
5.20351 7.93987 10.63252 -0.017849 -0.008975 0.027329
8.86169 9.75288 10.54060 -0.027818 0.015846 0.010020
3.95758 11.58390 11.18700 0.032416 -0.023871 0.012105
6.10151 10.93604 7.75738 -0.009593 -0.000470 -0.007658
7.03494 13.19359 7.69380 -0.005484 -0.025475 0.036511
7.28220 13.17064 9.53231 -0.007546 -0.006855 0.002163
6.05566 7.26051 10.79544 0.020740 -0.009144 0.006001
4.85262 8.30255 11.61322 -0.003787 -0.000244 0.008877
4.39073 7.37489 10.15287 0.001293 -0.004104 -0.003243
8.89921 8.65339 10.60726 -0.006614 -0.024803 -0.005544
8.98587 10.04797 9.48505 0.005356 0.013537 -0.014542
9.69897 10.16757 11.12019 0.016924 0.000038 0.004751
3.28664 10.70856 11.17544 -0.016968 -0.005346 -0.008073
3.65831 12.24573 12.01135 -0.007650 0.011263 0.022672
3.83959 12.13150 10.23687 0.004274 0.015245 -0.022762
5.57342 9.01236 9.76758 0.007366 0.027914 -0.024809
7.64934 10.25222 11.09851 -0.000989 -0.001445 -0.013045
5.31092 11.19252 11.41014 -0.018532 0.003823 -0.009691
-----------------------------------------------------------------------------------
total drift: -0.000741 -0.006550 0.000550
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5436245296 eV
energy without entropy= -116.5555707538 energy(sigma->0) = -116.54760660
d Force = 0.9533133E-04[ 0.893E-04, 0.101E-03] d Energy = 0.1000943E-03-0.476E-05
d Force =-0.8661269E-02[-0.819E-02,-0.913E-02] d Ewald =-0.8661293E-02 0.244E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000100 1 .order -0.000095 -0.000101 -0.000089
(g-gl).g = 0.140E-02 g.g = 0.124E-02 gl.gl = 0.902E-03
g(Force) = 0.124E-02 g(Stress)= 0.000E+00 ortho =-0.112E-03
gamma = 1.55534
trial = 0.09524
opt step = 0.38097 (harmonic = 0.79966) maximal distance =0.00487282
next E = -116.543950 (d E = -0.00043)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 261( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1314643E-03 (-0.8053901E-02)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4839545 magnetization -0.0000001
free energy = -0.116543753128E+03 energy without entropy= -0.116555706522E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 261( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.5286351E-04 (-0.9872712E-04)
number of electron 53.9999986 magnetization -0.0000000
augmentation part 2.4841318 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7649
1.7649
free energy = -0.116543805992E+03 energy without entropy= -0.116555762103E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 261( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5885497E-05 (-0.5539930E-05)
number of electron 53.9999986 magnetization -0.0000000
augmentation part 2.4841318 magnetization 0.0000001
free energy = -0.116543811877E+03 energy without entropy= -0.116555767209E+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 -93.7823 2 -58.4170 3 -58.8383 4 -59.5768 5 -59.5294
6 -59.5255 7 -41.8887 8 -42.0358 9 -41.9967 10 -41.8423
11 -41.8767 12 -41.8589 13 -41.7902 14 -41.8220 15 -41.7895
16 -41.7997 17 -41.8076 18 -41.8075 19 -80.3328 20 -80.2513
21 -80.2456
E-fermi : -6.0597 XC(G=0): -0.2594 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4597 1.00000
2 -24.8124 1.00000
3 -24.7647 1.00000
4 -18.7751 1.00000
5 -17.1394 1.00000
6 -16.7146 1.00000
7 -16.4259 1.00000
8 -14.1524 1.00000
9 -12.9154 1.00000
10 -11.8563 1.00000
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12 -11.3721 1.00000
13 -10.8756 1.00000
14 -10.8260 1.00000
15 -10.6765 1.00000
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17 -10.4352 1.00000
18 -10.2275 1.00000
19 -9.6534 1.00000
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23 -6.9041 1.00000
24 -6.8044 1.00000
25 -6.6983 1.00003
26 -6.6052 1.00040
27 -6.2277 0.99957
28 -1.6127 -0.00000
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31 -0.1544 0.00000
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33 0.1041 0.00000
34 0.1081 0.00000
35 0.2373 0.00000
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37 0.2968 0.00000
38 0.3665 0.00000
39 0.4577 0.00000
40 0.4620 0.00000
41 0.4650 0.00000
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47 0.6459 0.00000
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49 0.6871 0.00000
50 0.7111 0.00000
51 0.7408 0.00000
52 0.7936 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4597 1.00000
2 -24.8124 1.00000
3 -24.7647 1.00000
4 -18.7751 1.00000
5 -17.1394 1.00000
6 -16.7146 1.00000
7 -16.4259 1.00000
8 -14.1524 1.00000
9 -12.9154 1.00000
10 -11.8563 1.00000
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18 -10.2275 1.00000
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20 -8.2842 1.00000
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24 -6.8044 1.00000
25 -6.6983 1.00003
26 -6.6052 1.00040
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28 -1.6127 -0.00000
29 -0.5443 0.00000
30 -0.1816 0.00000
31 -0.1544 0.00000
32 0.0448 0.00000
33 0.1041 0.00000
34 0.1081 0.00000
35 0.2372 0.00000
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47 0.6459 0.00000
48 0.6658 0.00000
49 0.6871 0.00000
50 0.7111 0.00000
51 0.7408 0.00000
52 0.7936 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.000 -0.011 0.021 -0.001
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0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.406 38.252 -0.006 0.011 -0.000 -0.011 0.021 -0.001
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0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
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-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.559 -5.958 -0.684 1.208 -0.118 0.293 -0.510 0.052
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-0.684 0.500 5.209 0.614 0.017 -1.632 -0.312 -0.007
1.208 -0.890 0.614 5.387 0.255 -0.311 -1.684 -0.125
-0.118 0.085 0.017 0.255 5.548 -0.007 -0.125 -1.787
0.293 -0.198 -1.632 -0.311 -0.007 0.535 0.136 0.002
-0.510 0.345 -0.312 -1.684 -0.125 0.136 0.548 0.053
0.052 -0.035 -0.007 -0.125 -1.787 0.002 0.053 0.602
total augmentation occupancy for first ion, spin component: 2
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-0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1147.14544 2163.85299 1309.99863 -35.21531 -210.02259 -226.59457
Hartree 1720.82517 2755.75553 2062.07562 -45.16354 -184.52692 -190.65528
E(xc) -215.75958 -215.46107 -215.63173 0.22717 -0.02292 0.02045
Local -3426.59513 -5487.29622 -3946.06843 79.91050 396.79916 415.95810
n-local -88.28559 -93.70685 -95.58864 -2.26809 -1.53192 -1.81015
augment 13.66666 15.29733 15.69759 0.56898 0.20900 0.41324
Kinetic 845.07480 857.59366 865.39776 1.92705 -0.95369 2.61821
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9840806 -3.0204811 -3.1750633 -0.0132394 -0.0498814 -0.0500045
in kB -0.3984189 -0.4032789 -0.4239179 -0.0017677 -0.0066599 -0.0066763
external PRESSURE = -0.4085385 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
-----------------------------------------------------------------------------------------------
-.966E+01 -.327E+02 0.502E+02 0.967E+01 0.336E+02 -.523E+02 0.175E-01 -.894E+00 0.213E+01 -.111E-02 -.325E-02 0.312E-02
0.178E+02 -.472E+01 0.142E+03 -.185E+02 0.235E+01 -.139E+03 0.694E+00 0.235E+01 -.220E+01 -.210E-02 -.459E-02 0.141E-02
-.651E+02 -.184E+03 0.890E+02 0.653E+02 0.185E+03 -.891E+02 -.148E+00 -.379E+00 0.155E+00 -.561E-03 0.216E-03 0.220E-02
0.828E+02 0.214E+03 -.730E+02 -.845E+02 -.220E+03 0.768E+02 0.175E+01 0.509E+01 -.376E+01 -.204E-02 -.275E-03 -.133E-02
-.232E+03 0.693E+02 0.237E+02 0.238E+03 -.716E+02 -.260E+02 -.583E+01 0.226E+01 0.235E+01 0.288E-04 0.395E-03 0.318E-02
0.220E+03 -.969E+02 -.346E+02 -.227E+03 0.988E+02 0.338E+02 0.626E+01 -.200E+01 0.761E+00 0.233E-02 -.355E-02 0.505E-03
0.188E+02 0.183E+02 0.809E+02 -.204E+02 -.208E+02 -.857E+02 0.166E+01 0.241E+01 0.477E+01 -.140E-03 -.774E-03 -.491E-04
-.123E+02 -.496E+02 0.625E+02 0.128E+02 0.524E+02 -.673E+02 -.500E+00 -.282E+01 0.487E+01 0.225E-03 0.872E-03 -.595E-03
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0.367E+02 0.194E+02 -.702E+02 -.385E+02 -.176E+02 0.752E+02 0.179E+01 -.179E+01 -.498E+01 0.108E-03 -.212E-03 -.454E-03
0.597E+02 0.613E+02 0.221E+02 -.638E+02 -.642E+02 -.245E+02 0.416E+01 0.292E+01 0.246E+01 -.368E-03 0.934E-03 0.527E-04
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-.802E+02 -.163E+02 -.343E+02 0.846E+02 0.184E+02 0.374E+02 -.432E+01 -.211E+01 -.300E+01 -.818E-03 0.112E-02 -.574E-03
0.763E+02 0.343E+02 -.838E+01 -.798E+02 -.387E+02 0.830E+01 0.342E+01 0.439E+01 0.656E-01 0.829E-03 -.380E-03 0.852E-03
0.450E+02 -.518E+02 -.559E+02 -.465E+02 0.552E+02 0.602E+02 0.155E+01 -.341E+01 -.427E+01 0.329E-03 0.108E-03 -.710E-03
0.446E+02 -.503E+02 0.478E+02 -.452E+02 0.531E+02 -.526E+02 0.631E+00 -.282E+01 0.478E+01 -.124E-03 -.171E-02 -.201E-03
0.794E+02 0.144E+03 0.207E+03 -.825E+02 -.142E+03 -.241E+03 0.314E+01 -.121E+01 0.341E+02 -.104E-03 -.505E-02 0.247E-02
-.144E+03 -.305E+02 -.207E+03 0.139E+03 0.411E+02 0.240E+03 0.452E+01 -.106E+02 -.329E+02 -.130E-02 -.119E-01 0.376E-02
0.249E+02 -.116E+03 -.229E+03 -.614E+01 0.121E+03 0.259E+03 -.187E+02 -.503E+01 -.297E+02 0.129E-02 -.204E-02 0.375E-02
-----------------------------------------------------------------------------------------------
0.692E+01 0.887E+01 0.248E+02 0.426E-13 -.142E-13 0.000E+00 -.692E+01 -.885E+01 -.248E+02 -.412E-02 -.307E-01 0.201E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23728 10.43903 10.27338 0.017838 0.020518 -0.004811
6.42482 11.40516 8.69301 0.001863 -0.026690 0.013316
6.93587 12.64384 8.63517 0.028906 0.062922 0.020299
5.20484 7.94027 10.63322 -0.017455 -0.016153 0.028655
8.86088 9.75203 10.54034 -0.018429 0.008378 0.004719
3.95757 11.58445 11.18735 0.024839 -0.022571 0.018907
6.10057 10.93644 7.75674 -0.012768 -0.007451 -0.009458
7.03395 13.19302 7.69227 -0.003074 -0.017907 0.023774
7.28234 13.17111 9.53153 -0.017732 -0.023518 -0.031728
6.05834 7.26269 10.79721 0.016663 -0.007810 0.007880
4.85212 8.30322 11.61321 -0.001743 -0.001064 0.008265
4.39358 7.37328 10.15347 -0.000172 -0.005114 -0.005039
8.89568 8.65223 10.60405 -0.008394 -0.025185 -0.010115
8.98711 10.05038 9.48591 0.005493 0.011057 -0.014247
9.69885 10.16176 11.12209 0.020926 0.007205 0.008142
3.28606 10.70967 11.17283 -0.017107 -0.009666 -0.009531
3.65816 12.24348 12.01377 -0.010238 0.014343 0.023680
3.84022 12.13516 10.23931 0.003122 0.019292 -0.031428
5.57345 9.01257 9.76763 0.006401 0.022435 -0.024486
7.64981 10.25305 11.09840 -0.018443 0.001564 -0.008318
5.31032 11.19248 11.41009 -0.000499 -0.004585 -0.008477
-----------------------------------------------------------------------------------
total drift: -0.000122 -0.007723 0.003944
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5438118774 eV
energy without entropy= -116.5557672090 energy(sigma->0) = -116.54779699
d Force = 0.1857869E-03[ 0.104E-03, 0.268E-03] d Energy = 0.1873478E-03-0.156E-05
d Force =-0.2034781E-01[-0.161E-01,-0.246E-01] d Ewald =-0.2034842E-01 0.614E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 262( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2914426E-03 (-0.3222420E-01)
number of electron 53.9999987 magnetization -0.0000000
augmentation part 2.4841004 magnetization 0.0000002
free energy = -0.116543514549E+03 energy without entropy= -0.116555485146E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 262( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2257386E-03 (-0.3935998E-03)
number of electron 53.9999987 magnetization -0.0000000
augmentation part 2.4844870 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7773
1.7773
free energy = -0.116543740288E+03 energy without entropy= -0.116555716715E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 262( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8615300E-05 (-0.2122177E-04)
number of electron 53.9999987 magnetization -0.0000000
augmentation part 2.4843263 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7062
0.9605 2.4519
free energy = -0.116543748903E+03 energy without entropy= -0.116555723855E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 262( 4) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1133124E-04 (-0.4968809E-05)
number of electron 53.9999987 magnetization 0.0000000
augmentation part 2.4843781 magnetization -0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4017
2.4685 0.8683 0.8683
free energy = -0.116543760234E+03 energy without entropy= -0.116555735168E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 262( 5) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.8096595E-06 (-0.8117583E-06)
number of electron 53.9999987 magnetization 0.0000000
augmentation part 2.4843781 magnetization -0.0000003
free energy = -0.116543759425E+03 energy without entropy= -0.116555735414E+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 -93.7872 2 -58.4136 3 -58.8345 4 -59.5805 5 -59.5310
6 -59.5245 7 -41.8858 8 -42.0426 9 -41.9726 10 -41.8431
11 -41.8792 12 -41.8638 13 -41.7886 14 -41.8203 15 -41.7930
16 -41.8009 17 -41.8056 18 -41.8097 19 -80.3403 20 -80.2587
21 -80.2506
E-fermi : -6.0649 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 -25.4695 1.00000
2 -24.8233 1.00000
3 -24.7755 1.00000
4 -18.7650 1.00000
5 -17.1424 1.00000
6 -16.7175 1.00000
7 -16.4281 1.00000
8 -14.1442 1.00000
9 -12.9183 1.00000
10 -11.8606 1.00000
11 -11.5826 1.00000
12 -11.3711 1.00000
13 -10.8800 1.00000
14 -10.8304 1.00000
15 -10.6797 1.00000
16 -10.5013 1.00000
17 -10.4404 1.00000
18 -10.2334 1.00000
19 -9.6390 1.00000
20 -8.2839 1.00000
21 -7.7476 1.00000
22 -7.5358 1.00000
23 -6.8979 1.00000
24 -6.8068 1.00000
25 -6.7007 1.00003
26 -6.6080 1.00042
27 -6.2329 0.99955
28 -1.6087 -0.00000
29 -0.5434 0.00000
30 -0.1767 0.00000
31 -0.1542 0.00000
32 0.0464 0.00000
33 0.1046 0.00000
34 0.1122 0.00000
35 0.2382 0.00000
36 0.2883 0.00000
37 0.2988 0.00000
38 0.3688 0.00000
39 0.4589 0.00000
40 0.4611 0.00000
41 0.4677 0.00000
42 0.4793 0.00000
43 0.5070 0.00000
44 0.5192 0.00000
45 0.5448 0.00000
46 0.5863 0.00000
47 0.6387 0.00000
48 0.6660 0.00000
49 0.6928 0.00000
50 0.7078 0.00000
51 0.7391 0.00000
52 0.7977 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4695 1.00000
2 -24.8233 1.00000
3 -24.7755 1.00000
4 -18.7650 1.00000
5 -17.1424 1.00000
6 -16.7175 1.00000
7 -16.4281 1.00000
8 -14.1442 1.00000
9 -12.9183 1.00000
10 -11.8606 1.00000
11 -11.5826 1.00000
12 -11.3711 1.00000
13 -10.8800 1.00000
14 -10.8304 1.00000
15 -10.6797 1.00000
16 -10.5013 1.00000
17 -10.4404 1.00000
18 -10.2334 1.00000
19 -9.6390 1.00000
20 -8.2839 1.00000
21 -7.7476 1.00000
22 -7.5358 1.00000
23 -6.8979 1.00000
24 -6.8068 1.00000
25 -6.7007 1.00003
26 -6.6080 1.00042
27 -6.2329 0.99955
28 -1.6087 -0.00000
29 -0.5434 0.00000
30 -0.1767 0.00000
31 -0.1542 0.00000
32 0.0464 0.00000
33 0.1046 0.00000
34 0.1121 0.00000
35 0.2382 0.00000
36 0.2883 0.00000
37 0.2988 0.00000
38 0.3688 0.00000
39 0.4589 0.00000
40 0.4611 0.00000
41 0.4677 0.00000
42 0.4794 0.00000
43 0.5070 0.00000
44 0.5192 0.00000
45 0.5448 0.00000
46 0.5863 0.00000
47 0.6387 0.00000
48 0.6660 0.00000
49 0.6928 0.00000
50 0.7078 0.00000
51 0.7391 0.00000
52 0.7978 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.639 27.407 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.407 38.253 -0.006 0.011 -0.000 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.639 27.407 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.407 38.253 -0.006 0.011 -0.000 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.554 -5.956 -0.691 1.207 -0.124 0.295 -0.509 0.054
-5.956 3.258 0.503 -0.890 0.088 -0.199 0.344 -0.036
-0.691 0.503 5.210 0.624 0.020 -1.632 -0.315 -0.009
1.207 -0.890 0.624 5.377 0.257 -0.315 -1.681 -0.126
-0.124 0.088 0.020 0.257 5.552 -0.009 -0.126 -1.788
0.295 -0.199 -1.632 -0.315 -0.009 0.535 0.137 0.003
-0.509 0.344 -0.315 -1.681 -0.126 0.137 0.547 0.053
0.054 -0.036 -0.009 -0.126 -1.788 0.003 0.053 0.602
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
------------------------ 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 1146.55752 2163.77783 1310.67705 -37.05262 -210.33371 -226.69197
Hartree 1720.03638 2755.73543 2062.80703 -46.41061 -184.78972 -190.78737
E(xc) -215.75956 -215.46232 -215.63028 0.22499 -0.02491 0.02040
Local -3425.17669 -5487.21382 -3947.47955 82.89724 397.32307 416.18193
n-local -88.30194 -93.70438 -95.62280 -2.27493 -1.50457 -1.79755
augment 13.67167 15.29797 15.70209 0.57323 0.20638 0.41135
Kinetic 845.07542 857.63221 865.37657 2.01480 -0.93150 2.59821
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9530487 -2.9929309 -3.2257402 -0.0279146 -0.0549554 -0.0649959
in kB -0.3942756 -0.3996005 -0.4306840 -0.0037270 -0.0073374 -0.0086779
external PRESSURE = -0.4081867 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
-----------------------------------------------------------------------------------------------
-.978E+01 -.329E+02 0.500E+02 0.975E+01 0.338E+02 -.521E+02 0.476E-01 -.824E+00 0.212E+01 -.705E-03 -.445E-02 0.261E-02
0.179E+02 -.470E+01 0.141E+03 -.186E+02 0.235E+01 -.139E+03 0.706E+00 0.236E+01 -.221E+01 -.382E-02 -.215E-02 -.395E-02
-.652E+02 -.184E+03 0.890E+02 0.654E+02 0.184E+03 -.891E+02 -.149E+00 -.375E+00 0.206E+00 -.235E-02 0.487E-03 -.686E-02
0.825E+02 0.215E+03 -.733E+02 -.843E+02 -.220E+03 0.771E+02 0.175E+01 0.508E+01 -.377E+01 0.397E-02 0.213E-03 0.240E-02
-.232E+03 0.697E+02 0.239E+02 0.238E+03 -.719E+02 -.263E+02 -.582E+01 0.227E+01 0.237E+01 -.234E-02 -.513E-02 0.253E-02
0.221E+03 -.970E+02 -.346E+02 -.227E+03 0.990E+02 0.338E+02 0.627E+01 -.201E+01 0.773E+00 -.270E-03 0.332E-03 0.270E-02
0.188E+02 0.183E+02 0.809E+02 -.205E+02 -.207E+02 -.857E+02 0.166E+01 0.241E+01 0.477E+01 -.408E-03 -.117E-03 -.261E-03
-.123E+02 -.496E+02 0.626E+02 0.128E+02 0.524E+02 -.674E+02 -.494E+00 -.283E+01 0.489E+01 -.373E-03 -.130E-03 -.623E-03
-.303E+02 -.617E+02 -.308E+02 0.320E+02 0.643E+02 0.353E+02 -.178E+01 -.271E+01 -.462E+01 0.888E-04 0.575E-03 0.511E-03
-.375E+02 0.737E+02 -.177E+02 0.418E+02 -.771E+02 0.185E+02 -.432E+01 0.343E+01 -.848E+00 0.226E-03 0.354E-03 0.296E-03
0.369E+02 0.194E+02 -.702E+02 -.387E+02 -.176E+02 0.752E+02 0.181E+01 -.179E+01 -.498E+01 0.764E-03 -.249E-04 0.244E-03
0.595E+02 0.615E+02 0.221E+02 -.636E+02 -.645E+02 -.245E+02 0.415E+01 0.294E+01 0.246E+01 0.311E-03 -.794E-04 0.173E-03
-.387E+02 0.751E+02 -.305E+01 0.389E+02 -.807E+02 0.333E+01 -.182E+00 0.557E+01 -.301E+00 -.417E-03 0.101E-03 0.531E-03
-.499E+02 -.582E+01 0.641E+02 0.507E+02 0.736E+01 -.695E+02 -.717E+00 -.154E+01 0.532E+01 -.278E-03 -.109E-02 0.663E-03
-.803E+02 -.157E+02 -.346E+02 0.847E+02 0.178E+02 0.376E+02 -.433E+01 -.206E+01 -.302E+01 -.523E-03 -.854E-03 0.337E-03
0.764E+02 0.342E+02 -.801E+01 -.799E+02 -.386E+02 0.790E+01 0.343E+01 0.439E+01 0.949E-01 0.315E-03 0.150E-03 0.495E-03
0.450E+02 -.515E+02 -.562E+02 -.466E+02 0.549E+02 0.605E+02 0.155E+01 -.338E+01 -.429E+01 0.245E-03 -.535E-03 -.246E-03
0.445E+02 -.507E+02 0.476E+02 -.451E+02 0.535E+02 -.524E+02 0.625E+00 -.285E+01 0.477E+01 -.164E-03 -.430E-03 0.906E-03
0.797E+02 0.144E+03 0.207E+03 -.829E+02 -.142E+03 -.241E+03 0.322E+01 -.121E+01 0.341E+02 0.105E-02 -.200E-02 0.378E-02
-.144E+03 -.314E+02 -.207E+03 0.139E+03 0.422E+02 0.240E+03 0.446E+01 -.108E+02 -.329E+02 0.448E-02 -.350E-02 0.303E-02
0.247E+02 -.116E+03 -.229E+03 -.598E+01 0.121E+03 0.258E+03 -.187E+02 -.502E+01 -.296E+02 -.640E-02 -.184E-02 0.446E-02
-----------------------------------------------------------------------------------------------
0.685E+01 0.891E+01 0.246E+02 0.568E-13 -.853E-13 0.000E+00 -.684E+01 -.890E+01 -.246E+02 -.659E-02 -.201E-01 0.137E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23710 10.43845 10.27438 0.020927 0.071075 -0.043477
6.42330 11.40473 8.69180 0.021605 0.003981 0.035011
6.93528 12.64365 8.63158 0.031155 0.048768 0.131277
5.20749 7.94107 10.63461 -0.013055 -0.030899 0.032524
8.85926 9.75033 10.53982 0.002354 -0.007754 -0.004141
3.95755 11.58553 11.18805 0.009500 -0.018177 0.033666
6.09868 10.93724 7.75544 -0.019970 -0.022311 -0.014001
7.03196 13.19187 7.68922 0.001283 -0.001932 -0.004164
7.28262 13.17206 9.52997 -0.039092 -0.057574 -0.101331
6.06370 7.26704 10.80076 0.008336 -0.005139 0.012414
4.85114 8.30456 11.61320 0.002459 -0.003246 0.007180
4.39929 7.37007 10.15467 -0.001096 -0.006057 -0.006700
8.88860 8.64993 10.59764 -0.012733 -0.025780 -0.019325
8.98959 10.05519 9.48763 0.006155 0.005704 -0.011317
9.69860 10.15015 11.12588 0.026295 0.018964 0.013766
3.28491 10.71191 11.16762 -0.017139 -0.017358 -0.012159
3.65786 12.23900 12.01861 -0.015686 0.020612 0.026749
3.84147 12.14247 10.24419 0.001044 0.028006 -0.048050
5.57351 9.01298 9.76773 0.004252 0.011688 -0.022727
7.65075 10.25470 11.09820 -0.048349 0.008875 0.001645
5.30914 11.19241 11.41000 0.031752 -0.021446 -0.006840
-----------------------------------------------------------------------------------
total drift: 0.002680 -0.008105 -0.002287
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5437594248 eV
energy without entropy= -116.5557354145 energy(sigma->0) = -116.54775142
d Force =-0.6595001E-04[-0.339E-03, 0.207E-03] d Energy =-0.5245256E-04-0.135E-04
d Force =-0.1530977E-01[ 0.162E-02,-0.322E-01] d Ewald =-0.1531387E-01 0.409E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 263( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4477531E-05 (-0.1243534E-01)
number of electron 53.9999986 magnetization -0.0000000
augmentation part 2.4843389 magnetization 0.0000000
free energy = -0.116543764712E+03 energy without entropy= -0.116555731690E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 263( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.8575680E-04 (-0.1512185E-03)
number of electron 53.9999986 magnetization -0.0000000
augmentation part 2.4841772 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7836
1.7836
free energy = -0.116543850469E+03 energy without entropy= -0.116555814460E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 263( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8785052E-05 (-0.8686095E-05)
number of electron 53.9999986 magnetization -0.0000000
augmentation part 2.4841772 magnetization 0.0000001
free energy = -0.116543859254E+03 energy without entropy= -0.116555824291E+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 -93.7842 2 -58.4138 3 -58.8335 4 -59.5798 5 -59.5324
6 -59.5268 7 -41.8868 8 -42.0368 9 -41.9859 10 -41.8441
11 -41.8792 12 -41.8637 13 -41.7905 14 -41.8216 15 -41.7929
16 -41.8006 17 -41.8067 18 -41.8081 19 -80.3372 20 -80.2548
21 -80.2492
E-fermi : -6.0628 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 -25.4648 1.00000
2 -24.8181 1.00000
3 -24.7701 1.00000
4 -18.7691 1.00000
5 -17.1417 1.00000
6 -16.7172 1.00000
7 -16.4279 1.00000
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25 -6.7003 1.00003
26 -6.6071 1.00041
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spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4648 1.00000
2 -24.8181 1.00000
3 -24.7701 1.00000
4 -18.7691 1.00000
5 -17.1417 1.00000
6 -16.7172 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
19.638 27.407 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.407 38.252 -0.006 0.011 -0.000 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.407 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.407 38.252 -0.006 0.011 -0.000 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
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total augmentation occupancy for first ion, spin component: 1
11.556 -5.957 -0.687 1.208 -0.122 0.294 -0.509 0.053
-5.957 3.259 0.501 -0.891 0.087 -0.198 0.345 -0.036
-0.687 0.501 5.209 0.618 0.019 -1.632 -0.313 -0.008
1.208 -0.891 0.618 5.382 0.255 -0.313 -1.682 -0.125
-0.122 0.087 0.019 0.255 5.549 -0.008 -0.125 -1.787
0.294 -0.198 -1.632 -0.313 -0.008 0.535 0.136 0.002
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total augmentation occupancy for first ion, spin component: 2
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0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1146.92532 2163.82408 1310.25747 -35.91246 -210.14056 -226.63217
Hartree 1720.54810 2755.75095 2062.36333 -45.63921 -184.61569 -190.70024
E(xc) -215.75922 -215.46122 -215.63078 0.22650 -0.02358 0.02040
Local -3426.07958 -5487.26268 -3946.61181 81.04939 396.98539 416.03931
n-local -88.29446 -93.70560 -95.60145 -2.27027 -1.52263 -1.80548
augment 13.66899 15.29804 15.69967 0.57055 0.20807 0.41258
Kinetic 845.07882 857.61709 865.39768 1.96037 -0.94730 2.60899
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9678967 -2.9951964 -3.1817617 -0.0151315 -0.0563016 -0.0565950
in kB -0.3962581 -0.3999030 -0.4248122 -0.0020203 -0.0075171 -0.0075563
external PRESSURE = -0.4069911 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
-----------------------------------------------------------------------------------------------
-.971E+01 -.328E+02 0.501E+02 0.970E+01 0.337E+02 -.523E+02 0.277E-01 -.868E+00 0.213E+01 0.120E-02 0.255E-02 -.266E-02
0.178E+02 -.472E+01 0.142E+03 -.185E+02 0.235E+01 -.139E+03 0.693E+00 0.235E+01 -.221E+01 0.248E-02 0.500E-02 -.714E-03
-.652E+02 -.184E+03 0.890E+02 0.653E+02 0.185E+03 -.891E+02 -.151E+00 -.377E+00 0.166E+00 0.226E-03 -.108E-02 -.223E-02
0.827E+02 0.214E+03 -.731E+02 -.844E+02 -.220E+03 0.769E+02 0.175E+01 0.508E+01 -.376E+01 0.292E-02 0.122E-03 0.206E-02
-.232E+03 0.694E+02 0.237E+02 0.238E+03 -.717E+02 -.261E+02 -.583E+01 0.226E+01 0.236E+01 -.620E-03 -.180E-02 -.285E-02
0.220E+03 -.969E+02 -.346E+02 -.227E+03 0.989E+02 0.338E+02 0.626E+01 -.200E+01 0.767E+00 -.301E-02 0.367E-02 0.153E-03
0.188E+02 0.183E+02 0.809E+02 -.205E+02 -.207E+02 -.857E+02 0.166E+01 0.241E+01 0.477E+01 0.920E-04 0.736E-03 0.165E-03
-.123E+02 -.496E+02 0.625E+02 0.128E+02 0.524E+02 -.674E+02 -.498E+00 -.282E+01 0.488E+01 -.378E-03 -.116E-02 0.767E-03
-.303E+02 -.617E+02 -.309E+02 0.321E+02 0.644E+02 0.354E+02 -.179E+01 -.272E+01 -.463E+01 -.297E-04 -.469E-03 -.115E-02
-.374E+02 0.738E+02 -.176E+02 0.417E+02 -.772E+02 0.184E+02 -.431E+01 0.345E+01 -.843E+00 0.137E-02 0.677E-03 0.917E-03
0.368E+02 0.194E+02 -.702E+02 -.386E+02 -.176E+02 0.752E+02 0.180E+01 -.179E+01 -.498E+01 0.481E-04 0.184E-03 0.513E-03
0.596E+02 0.614E+02 0.221E+02 -.637E+02 -.643E+02 -.245E+02 0.416E+01 0.293E+01 0.246E+01 0.681E-03 -.106E-02 0.882E-04
-.389E+02 0.750E+02 -.328E+01 0.390E+02 -.806E+02 0.358E+01 -.198E+00 0.557E+01 -.318E+00 -.127E-02 -.105E-02 -.161E-02
-.498E+02 -.558E+01 0.642E+02 0.505E+02 0.711E+01 -.696E+02 -.705E+00 -.152E+01 0.532E+01 0.278E-03 0.104E-02 -.824E-03
-.803E+02 -.161E+02 -.344E+02 0.846E+02 0.182E+02 0.375E+02 -.432E+01 -.209E+01 -.301E+01 0.803E-03 -.176E-02 0.824E-03
0.764E+02 0.343E+02 -.824E+01 -.798E+02 -.387E+02 0.815E+01 0.342E+01 0.439E+01 0.771E-01 -.930E-03 0.385E-03 -.894E-03
0.450E+02 -.517E+02 -.561E+02 -.465E+02 0.551E+02 0.604E+02 0.155E+01 -.340E+01 -.428E+01 -.413E-03 -.322E-03 0.934E-03
0.446E+02 -.504E+02 0.477E+02 -.452E+02 0.533E+02 -.525E+02 0.629E+00 -.283E+01 0.478E+01 0.427E-04 0.190E-02 0.508E-03
0.795E+02 0.144E+03 0.207E+03 -.826E+02 -.142E+03 -.241E+03 0.317E+01 -.121E+01 0.341E+02 -.909E-04 0.401E-02 -.150E-02
-.144E+03 -.309E+02 -.207E+03 0.139E+03 0.415E+02 0.240E+03 0.450E+01 -.107E+02 -.329E+02 0.134E-02 0.118E-01 -.300E-02
0.248E+02 -.116E+03 -.229E+03 -.608E+01 0.121E+03 0.259E+03 -.187E+02 -.503E+01 -.297E+02 -.211E-02 0.103E-02 -.307E-02
-----------------------------------------------------------------------------------------------
0.689E+01 0.884E+01 0.247E+02 -.142E-13 -.284E-13 0.114E-12 -.690E+01 -.888E+01 -.247E+02 0.263E-02 0.243E-01 -.136E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23721 10.43881 10.27376 0.019042 0.041935 -0.021417
6.42424 11.40500 8.69255 0.006882 -0.017288 0.020683
6.93564 12.64377 8.63381 0.029328 0.058638 0.060875
5.20585 7.94057 10.63375 -0.015180 -0.022586 0.030160
8.86027 9.75139 10.54014 -0.010699 0.001856 0.002623
3.95756 11.58486 11.18762 0.019783 -0.020240 0.025226
6.09985 10.93675 7.75624 -0.015983 -0.013648 -0.011983
7.03320 13.19258 7.69111 -0.001576 -0.011295 0.011201
7.28244 13.17147 9.53094 -0.026198 -0.036827 -0.059425
6.06037 7.26434 10.79856 0.013895 -0.006876 0.010069
4.85175 8.30373 11.61320 0.000059 -0.002069 0.008182
4.39575 7.37206 10.15393 0.000542 -0.005209 -0.004703
8.89299 8.65136 10.60162 -0.010465 -0.025987 -0.013259
8.98805 10.05220 9.48656 0.006067 0.009039 -0.012293
9.69875 10.15736 11.12353 0.022826 0.010930 0.010533
3.28563 10.71052 11.17085 -0.016881 -0.012438 -0.010196
3.65805 12.24178 12.01560 -0.012180 0.016859 0.025906
3.84069 12.13793 10.24116 0.002725 0.022945 -0.037675
5.57348 9.01273 9.76767 0.005751 0.018154 -0.022781
7.65017 10.25368 11.09833 -0.026578 0.005129 -0.003779
5.30987 11.19245 11.41005 0.008841 -0.011023 -0.007947
-----------------------------------------------------------------------------------
total drift: -0.003387 -0.006452 -0.007069
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5438592539 eV
energy without entropy= -116.5558242910 energy(sigma->0) = -116.54784760
d Force = 0.8780519E-04[-0.350E-04, 0.211E-03] d Energy = 0.9982904E-04-0.120E-04
d Force = 0.5517467E-02[ 0.120E-01,-0.101E-02] d Ewald = 0.5518398E-02-0.931E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 264( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2172969E-03 (-0.2116290E-02)
number of electron 53.9999986 magnetization -0.0000000
augmentation part 2.4840019 magnetization 0.0000001
free energy = -0.116544067766E+03 energy without entropy= -0.116556033148E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 264( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1548173E-04 (-0.3220181E-04)
number of electron 53.9999986 magnetization -0.0000000
augmentation part 2.4840327 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5678
1.5678
free energy = -0.116544083247E+03 energy without entropy= -0.116556048957E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 264( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.8628572E-06 (-0.2259870E-05)
number of electron 53.9999986 magnetization -0.0000000
augmentation part 2.4840327 magnetization -0.0000000
free energy = -0.116544084110E+03 energy without entropy= -0.116556048913E+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 -93.7836 2 -58.4171 3 -58.8355 4 -59.5798 5 -59.5328
6 -59.5272 7 -41.8857 8 -42.0401 9 -41.9945 10 -41.8440
11 -41.8815 12 -41.8631 13 -41.7887 14 -41.8201 15 -41.7895
16 -41.7989 17 -41.8045 18 -41.8020 19 -80.3348 20 -80.2562
21 -80.2486
E-fermi : -6.0627 XC(G=0): -0.2579 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4642 1.00000
2 -24.8153 1.00000
3 -24.7720 1.00000
4 -18.7668 1.00000
5 -17.1406 1.00000
6 -16.7166 1.00000
7 -16.4258 1.00000
8 -14.1508 1.00000
9 -12.9170 1.00000
10 -11.8568 1.00000
11 -11.5795 1.00000
12 -11.3725 1.00000
13 -10.8767 1.00000
14 -10.8273 1.00000
15 -10.6778 1.00000
16 -10.4990 1.00000
17 -10.4373 1.00000
18 -10.2312 1.00000
19 -9.6450 1.00000
20 -8.2860 1.00000
21 -7.7480 1.00000
22 -7.5349 1.00000
23 -6.8988 1.00000
24 -6.8066 1.00000
25 -6.6998 1.00003
26 -6.6071 1.00041
27 -6.2307 0.99956
28 -1.6143 -0.00000
29 -0.5458 0.00000
30 -0.1802 0.00000
31 -0.1540 0.00000
32 0.0463 0.00000
33 0.1034 0.00000
34 0.1082 0.00000
35 0.2392 0.00000
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46 0.5894 0.00000
47 0.6491 0.00000
48 0.6708 0.00000
49 0.6944 0.00000
50 0.7084 0.00000
51 0.7451 0.00000
52 0.7939 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4642 1.00000
2 -24.8153 1.00000
3 -24.7720 1.00000
4 -18.7668 1.00000
5 -17.1406 1.00000
6 -16.7166 1.00000
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14 -10.8273 1.00000
15 -10.6778 1.00000
16 -10.4990 1.00000
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18 -10.2312 1.00000
19 -9.6450 1.00000
20 -8.2860 1.00000
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24 -6.8066 1.00000
25 -6.6998 1.00003
26 -6.6071 1.00041
27 -6.2307 0.99956
28 -1.6143 -0.00000
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47 0.6491 0.00000
48 0.6708 0.00000
49 0.6944 0.00000
50 0.7084 0.00000
51 0.7451 0.00000
52 0.7939 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.407 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.407 38.252 -0.006 0.011 -0.000 -0.011 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.407 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.407 38.252 -0.006 0.011 -0.000 -0.011 0.021 -0.001
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0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.011 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.561 -5.959 -0.686 1.208 -0.119 0.293 -0.510 0.052
-5.959 3.260 0.500 -0.891 0.085 -0.198 0.345 -0.035
-0.686 0.500 5.208 0.617 0.018 -1.631 -0.313 -0.008
1.208 -0.891 0.617 5.386 0.256 -0.312 -1.684 -0.125
-0.119 0.085 0.018 0.256 5.552 -0.008 -0.125 -1.788
0.293 -0.198 -1.631 -0.312 -0.008 0.535 0.136 0.002
-0.510 0.345 -0.313 -1.684 -0.125 0.136 0.548 0.053
0.052 -0.035 -0.008 -0.125 -1.788 0.002 0.053 0.602
total augmentation occupancy for first ion, spin component: 2
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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 1146.80416 2163.56122 1310.52875 -36.43519 -210.13231 -226.64943
Hartree 1720.28577 2755.74390 2062.51579 -45.91804 -184.68342 -190.76925
E(xc) -215.75326 -215.45633 -215.62513 0.22553 -0.02350 0.02050
Local -3425.66952 -5487.06732 -3947.02228 81.79732 397.07113 416.13359
n-local -88.28317 -93.69449 -95.58729 -2.27458 -1.52561 -1.80495
augment 13.66932 15.29896 15.69919 0.57216 0.20799 0.41249
Kinetic 845.02644 857.60113 865.34319 1.99312 -0.94455 2.61096
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9761226 -3.0687817 -3.2036374 -0.0396907 -0.0302784 -0.0460906
in kB -0.3973564 -0.4097277 -0.4277329 -0.0052993 -0.0040426 -0.0061538
external PRESSURE = -0.4116057 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
-----------------------------------------------------------------------------------------------
-.971E+01 -.328E+02 0.501E+02 0.970E+01 0.337E+02 -.523E+02 0.238E-01 -.864E+00 0.213E+01 0.101E-02 0.108E-02 0.423E-02
0.178E+02 -.482E+01 0.142E+03 -.185E+02 0.248E+01 -.139E+03 0.704E+00 0.237E+01 -.221E+01 0.238E-02 0.372E-02 0.898E-03
-.651E+02 -.184E+03 0.890E+02 0.653E+02 0.184E+03 -.891E+02 -.162E+00 -.403E+00 0.161E+00 0.225E-02 0.416E-02 0.192E-02
0.826E+02 0.214E+03 -.731E+02 -.843E+02 -.220E+03 0.769E+02 0.175E+01 0.508E+01 -.377E+01 -.268E-02 -.186E-02 0.303E-03
-.232E+03 0.695E+02 0.238E+02 0.238E+03 -.718E+02 -.261E+02 -.582E+01 0.226E+01 0.236E+01 0.136E-02 0.260E-02 0.201E-02
0.221E+03 -.970E+02 -.346E+02 -.227E+03 0.989E+02 0.338E+02 0.626E+01 -.200E+01 0.760E+00 0.224E-02 -.137E-02 0.253E-03
0.188E+02 0.183E+02 0.809E+02 -.205E+02 -.207E+02 -.857E+02 0.166E+01 0.241E+01 0.477E+01 0.307E-04 -.278E-03 -.968E-03
-.123E+02 -.495E+02 0.626E+02 0.128E+02 0.524E+02 -.674E+02 -.495E+00 -.282E+01 0.489E+01 0.468E-03 0.686E-03 0.612E-03
-.303E+02 -.617E+02 -.309E+02 0.321E+02 0.644E+02 0.355E+02 -.179E+01 -.273E+01 -.465E+01 0.210E-03 0.406E-03 0.472E-03
-.374E+02 0.737E+02 -.176E+02 0.418E+02 -.772E+02 0.185E+02 -.432E+01 0.344E+01 -.843E+00 -.516E-03 -.922E-03 -.168E-03
0.369E+02 0.194E+02 -.702E+02 -.387E+02 -.176E+02 0.752E+02 0.181E+01 -.179E+01 -.498E+01 -.345E-03 -.139E-03 0.382E-03
0.595E+02 0.614E+02 0.221E+02 -.637E+02 -.643E+02 -.246E+02 0.415E+01 0.293E+01 0.246E+01 -.773E-03 0.270E-04 0.884E-04
-.388E+02 0.750E+02 -.318E+01 0.390E+02 -.806E+02 0.348E+01 -.192E+00 0.556E+01 -.310E+00 0.933E-03 0.320E-03 0.985E-03
-.499E+02 -.567E+01 0.642E+02 0.506E+02 0.721E+01 -.695E+02 -.710E+00 -.153E+01 0.532E+01 0.127E-03 -.441E-04 0.254E-03
-.803E+02 -.159E+02 -.345E+02 0.846E+02 0.180E+02 0.375E+02 -.432E+01 -.208E+01 -.301E+01 -.201E-03 0.121E-02 -.288E-03
0.764E+02 0.343E+02 -.813E+01 -.798E+02 -.386E+02 0.804E+01 0.342E+01 0.439E+01 0.860E-01 0.301E-03 -.484E-03 0.654E-03
0.450E+02 -.516E+02 -.561E+02 -.466E+02 0.550E+02 0.604E+02 0.155E+01 -.339E+01 -.428E+01 0.297E-03 0.422E-03 -.781E-04
0.445E+02 -.505E+02 0.476E+02 -.451E+02 0.533E+02 -.524E+02 0.626E+00 -.283E+01 0.477E+01 0.129E-03 -.650E-03 -.298E-03
0.796E+02 0.144E+03 0.207E+03 -.828E+02 -.142E+03 -.241E+03 0.319E+01 -.119E+01 0.341E+02 0.746E-03 -.167E-02 0.550E-02
-.144E+03 -.310E+02 -.207E+03 0.139E+03 0.417E+02 0.240E+03 0.449E+01 -.107E+02 -.329E+02 -.956E-03 -.290E-02 0.358E-02
0.248E+02 -.116E+03 -.229E+03 -.606E+01 0.121E+03 0.259E+03 -.187E+02 -.500E+01 -.296E+02 0.690E-02 0.812E-03 0.379E-02
-----------------------------------------------------------------------------------------------
0.688E+01 0.885E+01 0.247E+02 0.000E+00 0.284E-13 0.568E-13 -.689E+01 -.887E+01 -.247E+02 0.139E-01 0.512E-02 0.241E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23734 10.43906 10.27380 0.010010 0.036911 -0.026655
6.42393 11.40473 8.69245 0.025686 0.027508 0.012219
6.93577 12.64428 8.63349 -0.000255 -0.004544 0.043857
5.20636 7.94056 10.63438 -0.003255 -0.014117 0.015819
8.85977 9.75098 10.54004 -0.000010 -0.003223 0.000754
3.95774 11.58493 11.18803 0.005419 -0.004490 0.012682
6.09923 10.93682 7.75581 -0.012975 -0.010642 -0.003123
7.03269 13.19219 7.69046 0.000313 -0.006187 0.009358
7.28226 13.17136 9.52999 -0.016096 -0.021622 -0.036895
6.06183 7.26535 10.79953 0.008017 -0.003905 0.010712
4.85151 8.30405 11.61328 -0.000580 -0.001059 0.010730
4.39717 7.37122 10.15418 -0.001573 -0.006246 -0.005375
8.89114 8.65054 10.59991 -0.011739 -0.017166 -0.015337
8.98872 10.05348 9.48687 0.004526 0.006498 -0.007280
9.69891 10.15458 11.12457 0.016290 0.010946 0.007764
3.28518 10.71096 11.16947 -0.013195 -0.011302 -0.009868
3.65786 12.24083 12.01705 -0.009921 0.011939 0.019326
3.84103 12.13996 10.24201 0.003579 0.014331 -0.023060
5.57355 9.01300 9.76748 0.001586 0.005843 -0.011304
7.65015 10.25414 11.09824 -0.023154 0.003112 -0.000830
5.30966 11.19233 11.40996 0.017328 -0.012584 -0.003495
-----------------------------------------------------------------------------------
total drift: 0.002472 -0.010337 -0.002503
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5440841103 eV
energy without entropy= -116.5560489131 energy(sigma->0) = -116.54807238
d Force = 0.2219446E-03[ 0.157E-03, 0.287E-03] d Energy = 0.2248564E-03-0.291E-05
d Force = 0.1127380E+00[ 0.114E+00, 0.112E+00] d Ewald = 0.1127382E+00-0.245E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000225 1 .order -0.000222 -0.000287 -0.000157
(g-gl).g = 0.896E-03 g.g = 0.140E-02 gl.gl = 0.124E-02
g(Force) = 0.140E-02 g(Stress)= 0.000E+00 ortho = 0.986E-04
gamma = 0.72318
trial = 0.19575
opt step = 0.43142 (harmonic = 0.43142) maximal distance =0.00446814
next E = -116.544176 (d E = -0.00032)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 265( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8409337E-04 (-0.3008703E-02)
number of electron 53.9999986 magnetization -0.0000000
augmentation part 2.4837552 magnetization -0.0000001
free energy = -0.116544167341E+03 energy without entropy= -0.116556131995E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 265( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2202678E-04 (-0.4504389E-04)
number of electron 53.9999986 magnetization -0.0000000
augmentation part 2.4838261 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5990
1.5990
free energy = -0.116544189368E+03 energy without entropy= -0.116556155059E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 265( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1933237E-05 (-0.3156171E-05)
number of electron 53.9999986 magnetization -0.0000000
augmentation part 2.4838261 magnetization 0.0000000
free energy = -0.116544191301E+03 energy without entropy= -0.116556157013E+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 -93.7831 2 -58.4185 3 -58.8352 4 -59.5800 5 -59.5348
6 -59.5283 7 -41.8836 8 -42.0428 9 -42.0053 10 -41.8435
11 -41.8842 12 -41.8648 13 -41.7862 14 -41.8182 15 -41.7875
16 -41.7970 17 -41.8009 18 -41.7943 19 -80.3324 20 -80.2588
21 -80.2496
E-fermi : -6.0632 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 -25.4644 1.00000
2 -24.8127 1.00000
3 -24.7751 1.00000
4 -18.7624 1.00000
5 -17.1397 1.00000
6 -16.7162 1.00000
7 -16.4240 1.00000
8 -14.1532 1.00000
9 -12.9172 1.00000
10 -11.8542 1.00000
11 -11.5803 1.00000
12 -11.3737 1.00000
13 -10.8751 1.00000
14 -10.8260 1.00000
15 -10.6772 1.00000
16 -10.4982 1.00000
17 -10.4364 1.00000
18 -10.2323 1.00000
19 -9.6418 1.00000
20 -8.2883 1.00000
21 -7.7498 1.00000
22 -7.5342 1.00000
23 -6.8956 1.00000
24 -6.8076 1.00000
25 -6.6998 1.00003
26 -6.6076 1.00041
27 -6.2312 0.99956
28 -1.6188 -0.00000
29 -0.5455 0.00000
30 -0.1794 0.00000
31 -0.1547 0.00000
32 0.0467 0.00000
33 0.1028 0.00000
34 0.1095 0.00000
35 0.2396 0.00000
36 0.2901 0.00000
37 0.3000 0.00000
38 0.3660 0.00000
39 0.4533 0.00000
40 0.4601 0.00000
41 0.4679 0.00000
42 0.4789 0.00000
43 0.5025 0.00000
44 0.5192 0.00000
45 0.5509 0.00000
46 0.5887 0.00000
47 0.6494 0.00000
48 0.6714 0.00000
49 0.6939 0.00000
50 0.7062 0.00000
51 0.7480 0.00000
52 0.7930 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4644 1.00000
2 -24.8127 1.00000
3 -24.7751 1.00000
4 -18.7623 1.00000
5 -17.1397 1.00000
6 -16.7162 1.00000
7 -16.4240 1.00000
8 -14.1532 1.00000
9 -12.9172 1.00000
10 -11.8542 1.00000
11 -11.5803 1.00000
12 -11.3737 1.00000
13 -10.8751 1.00000
14 -10.8260 1.00000
15 -10.6772 1.00000
16 -10.4982 1.00000
17 -10.4364 1.00000
18 -10.2323 1.00000
19 -9.6418 1.00000
20 -8.2883 1.00000
21 -7.7498 1.00000
22 -7.5342 1.00000
23 -6.8956 1.00000
24 -6.8076 1.00000
25 -6.6998 1.00003
26 -6.6075 1.00041
27 -6.2312 0.99956
28 -1.6188 -0.00000
29 -0.5455 0.00000
30 -0.1793 0.00000
31 -0.1547 0.00000
32 0.0467 0.00000
33 0.1028 0.00000
34 0.1095 0.00000
35 0.2396 0.00000
36 0.2901 0.00000
37 0.3000 0.00000
38 0.3660 0.00000
39 0.4534 0.00000
40 0.4601 0.00000
41 0.4679 0.00000
42 0.4789 0.00000
43 0.5025 0.00000
44 0.5192 0.00000
45 0.5509 0.00000
46 0.5887 0.00000
47 0.6494 0.00000
48 0.6714 0.00000
49 0.6939 0.00000
50 0.7062 0.00000
51 0.7480 0.00000
52 0.7930 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.407 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.407 38.252 -0.006 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.407 -0.004 0.008 -0.000 -0.008 0.015 -0.001
27.407 38.252 -0.006 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.006 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.008 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.565 -5.962 -0.684 1.209 -0.117 0.293 -0.510 0.052
-5.962 3.261 0.499 -0.892 0.084 -0.198 0.345 -0.035
-0.684 0.499 5.207 0.617 0.017 -1.631 -0.313 -0.007
1.209 -0.892 0.617 5.389 0.257 -0.312 -1.685 -0.126
-0.117 0.084 0.017 0.257 5.556 -0.007 -0.126 -1.790
0.293 -0.198 -1.631 -0.312 -0.007 0.535 0.136 0.002
-0.510 0.345 -0.313 -1.685 -0.126 0.136 0.549 0.053
0.052 -0.035 -0.007 -0.126 -1.790 0.002 0.053 0.603
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1146.65641 2163.24503 1310.85441 -37.06411 -210.12189 -226.66979
Hartree 1719.98371 2755.73393 2062.69727 -46.24837 -184.75499 -190.84763
E(xc) -215.74575 -215.45012 -215.61804 0.22452 -0.02331 0.02060
Local -3425.18654 -5486.82802 -3947.50755 82.69327 397.16127 416.24312
n-local -88.26818 -93.67856 -95.56921 -2.27900 -1.53046 -1.80290
augment 13.67014 15.30042 15.69897 0.57402 0.20796 0.41243
Kinetic 844.96363 857.58578 865.28074 2.03071 -0.94342 2.61086
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9824271 -3.1473964 -3.2192827 -0.0689618 -0.0048413 -0.0333203
in kB -0.3981981 -0.4202239 -0.4298218 -0.0092074 -0.0006464 -0.0044488
external PRESSURE = -0.4160813 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
-----------------------------------------------------------------------------------------------
-.971E+01 -.329E+02 0.501E+02 0.969E+01 0.337E+02 -.523E+02 0.178E-01 -.860E+00 0.214E+01 0.152E-02 0.115E-02 0.624E-02
0.178E+02 -.495E+01 0.142E+03 -.184E+02 0.263E+01 -.139E+03 0.711E+00 0.239E+01 -.221E+01 0.316E-02 0.507E-02 0.132E-02
-.651E+02 -.184E+03 0.890E+02 0.652E+02 0.184E+03 -.892E+02 -.177E+00 -.432E+00 0.150E+00 0.279E-02 0.527E-02 0.195E-02
0.825E+02 0.214E+03 -.731E+02 -.842E+02 -.219E+03 0.769E+02 0.176E+01 0.508E+01 -.377E+01 -.225E-02 -.241E-02 0.143E-02
-.232E+03 0.696E+02 0.238E+02 0.238E+03 -.719E+02 -.262E+02 -.582E+01 0.227E+01 0.237E+01 0.113E-02 0.234E-02 0.297E-02
0.221E+03 -.970E+02 -.346E+02 -.227E+03 0.990E+02 0.339E+02 0.626E+01 -.199E+01 0.752E+00 0.402E-02 -.180E-02 0.136E-02
0.188E+02 0.183E+02 0.809E+02 -.205E+02 -.207E+02 -.856E+02 0.166E+01 0.240E+01 0.477E+01 0.113E-03 -.240E-03 -.112E-02
-.123E+02 -.495E+02 0.626E+02 0.128E+02 0.523E+02 -.675E+02 -.491E+00 -.282E+01 0.489E+01 0.566E-03 0.720E-03 0.977E-03
-.304E+02 -.617E+02 -.309E+02 0.321E+02 0.645E+02 0.356E+02 -.180E+01 -.273E+01 -.466E+01 0.221E-03 0.394E-03 0.480E-03
-.375E+02 0.737E+02 -.177E+02 0.418E+02 -.771E+02 0.185E+02 -.432E+01 0.343E+01 -.844E+00 -.587E-03 -.101E-02 -.734E-04
0.369E+02 0.194E+02 -.702E+02 -.387E+02 -.176E+02 0.752E+02 0.181E+01 -.180E+01 -.498E+01 -.168E-03 -.192E-03 0.537E-03
0.595E+02 0.615E+02 0.221E+02 -.636E+02 -.644E+02 -.246E+02 0.415E+01 0.294E+01 0.247E+01 -.836E-03 -.435E-05 0.224E-03
-.387E+02 0.750E+02 -.306E+01 0.389E+02 -.806E+02 0.334E+01 -.184E+00 0.556E+01 -.300E+00 0.107E-02 0.329E-03 0.135E-02
-.499E+02 -.578E+01 0.641E+02 0.506E+02 0.732E+01 -.694E+02 -.717E+00 -.154E+01 0.531E+01 0.100E-03 -.158E-03 0.347E-03
-.803E+02 -.158E+02 -.346E+02 0.846E+02 0.178E+02 0.376E+02 -.432E+01 -.206E+01 -.301E+01 -.251E-03 0.141E-02 -.213E-03
0.764E+02 0.342E+02 -.801E+01 -.798E+02 -.386E+02 0.790E+01 0.342E+01 0.438E+01 0.971E-01 0.352E-03 -.840E-03 0.979E-03
0.450E+02 -.515E+02 -.562E+02 -.466E+02 0.549E+02 0.604E+02 0.155E+01 -.338E+01 -.428E+01 0.489E-03 0.593E-03 0.154E-03
0.445E+02 -.506E+02 0.475E+02 -.451E+02 0.534E+02 -.523E+02 0.624E+00 -.284E+01 0.475E+01 0.258E-03 -.683E-03 -.414E-03
0.797E+02 0.144E+03 0.207E+03 -.830E+02 -.143E+03 -.241E+03 0.322E+01 -.117E+01 0.341E+02 0.165E-02 -.221E-02 0.790E-02
-.144E+03 -.312E+02 -.207E+03 0.140E+03 0.420E+02 0.240E+03 0.447E+01 -.107E+02 -.329E+02 -.156E-02 -.319E-02 0.501E-02
0.248E+02 -.116E+03 -.229E+03 -.604E+01 0.121E+03 0.258E+03 -.187E+02 -.498E+01 -.296E+02 0.946E-02 0.372E-03 0.583E-02
-----------------------------------------------------------------------------------------------
0.688E+01 0.884E+01 0.247E+02 0.284E-13 0.995E-13 0.568E-13 -.690E+01 -.886E+01 -.248E+02 0.213E-01 0.491E-02 0.372E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23751 10.43936 10.27386 -0.001097 0.031159 -0.033985
6.42356 11.40441 8.69232 0.045131 0.078642 0.001602
6.93593 12.64488 8.63312 -0.036076 -0.080464 0.023027
5.20698 7.94054 10.63514 0.011272 -0.004028 0.000944
8.85916 9.75050 10.53991 0.012353 -0.009054 -0.001146
3.95796 11.58503 11.18853 -0.012017 0.014900 -0.002248
6.09849 10.93690 7.75528 -0.009906 -0.007929 0.006174
7.03208 13.19172 7.68968 0.002718 0.000765 0.004978
7.28205 13.17122 9.52885 -0.003957 -0.003474 -0.010992
6.06359 7.26657 10.80070 0.001644 -0.000628 0.011822
4.85121 8.30442 11.61337 -0.001127 -0.000056 0.014145
4.39887 7.37020 10.15448 -0.002813 -0.007074 -0.005332
8.88891 8.64956 10.59784 -0.013464 -0.007081 -0.017691
8.98953 10.05502 9.48725 0.003148 0.003246 -0.000320
9.69909 10.15124 11.12582 0.007731 0.009959 0.004051
3.28465 10.71149 11.16780 -0.008058 -0.009635 -0.009273
3.65763 12.23968 12.01878 -0.006952 0.006109 0.012307
3.84143 12.14240 10.24304 0.005197 0.003977 -0.005412
5.57363 9.01333 9.76725 -0.002608 -0.007691 0.002392
7.65013 10.25469 11.09813 -0.016749 0.003055 0.003512
5.30941 11.19218 11.40984 0.025630 -0.014697 0.001446
-----------------------------------------------------------------------------------
total drift: 0.001838 -0.012018 -0.001882
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5441913009 eV
energy without entropy= -116.5561570128 energy(sigma->0) = -116.54817987
d Force = 0.1037621E-03[ 0.187E-04, 0.189E-03] d Energy = 0.1071905E-03-0.343E-05
d Force = 0.1382917E+00[ 0.140E+00, 0.137E+00] d Ewald = 0.1382922E+00-0.435E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 266( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1852761E-03 (-0.2248587E-02)
number of electron 53.9999985 magnetization -0.0000000
augmentation part 2.4835577 magnetization 0.0000001
free energy = -0.116544374644E+03 energy without entropy= -0.116556348114E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 266( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1433385E-04 (-0.3572583E-04)
number of electron 53.9999985 magnetization -0.0000000
augmentation part 2.4835405 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4247
1.4247
free energy = -0.116544388978E+03 energy without entropy= -0.116556361367E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 266( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1528088E-06 (-0.2977268E-05)
number of electron 53.9999985 magnetization -0.0000000
augmentation part 2.4835405 magnetization 0.0000001
free energy = -0.116544389130E+03 energy without entropy= -0.116556362152E+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 -93.7823 2 -58.4167 3 -58.8329 4 -59.5800 5 -59.5363
6 -59.5300 7 -41.8771 8 -42.0372 9 -42.0111 10 -41.8438
11 -41.8841 12 -41.8641 13 -41.7853 14 -41.8169 15 -41.7858
16 -41.7943 17 -41.7987 18 -41.7897 19 -80.3286 20 -80.2596
21 -80.2511
E-fermi : -6.0638 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 -25.4623 1.00000
2 -24.8082 1.00000
3 -24.7742 1.00000
4 -18.7687 1.00000
5 -17.1385 1.00000
6 -16.7147 1.00000
7 -16.4225 1.00000
8 -14.1504 1.00000
9 -12.9156 1.00000
10 -11.8512 1.00000
11 -11.5789 1.00000
12 -11.3741 1.00000
13 -10.8735 1.00000
14 -10.8250 1.00000
15 -10.6758 1.00000
16 -10.4966 1.00000
17 -10.4343 1.00000
18 -10.2314 1.00000
19 -9.6453 1.00000
20 -8.2859 1.00000
21 -7.7492 1.00000
22 -7.5346 1.00000
23 -6.8991 1.00000
24 -6.8072 1.00000
25 -6.6996 1.00003
26 -6.6072 1.00042
27 -6.2318 0.99955
28 -1.6136 -0.00000
29 -0.5456 0.00000
30 -0.1793 0.00000
31 -0.1555 0.00000
32 0.0474 0.00000
33 0.1020 0.00000
34 0.1094 0.00000
35 0.2398 0.00000
36 0.2912 0.00000
37 0.2998 0.00000
38 0.3655 0.00000
39 0.4522 0.00000
40 0.4601 0.00000
41 0.4688 0.00000
42 0.4789 0.00000
43 0.5024 0.00000
44 0.5194 0.00000
45 0.5537 0.00000
46 0.5900 0.00000
47 0.6508 0.00000
48 0.6726 0.00000
49 0.6943 0.00000
50 0.7065 0.00000
51 0.7500 0.00000
52 0.7929 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4623 1.00000
2 -24.8082 1.00000
3 -24.7742 1.00000
4 -18.7687 1.00000
5 -17.1385 1.00000
6 -16.7147 1.00000
7 -16.4225 1.00000
8 -14.1504 1.00000
9 -12.9156 1.00000
10 -11.8512 1.00000
11 -11.5789 1.00000
12 -11.3741 1.00000
13 -10.8735 1.00000
14 -10.8250 1.00000
15 -10.6758 1.00000
16 -10.4966 1.00000
17 -10.4343 1.00000
18 -10.2314 1.00000
19 -9.6453 1.00000
20 -8.2859 1.00000
21 -7.7492 1.00000
22 -7.5346 1.00000
23 -6.8991 1.00000
24 -6.8072 1.00000
25 -6.6996 1.00003
26 -6.6072 1.00042
27 -6.2318 0.99955
28 -1.6136 -0.00000
29 -0.5456 0.00000
30 -0.1794 0.00000
31 -0.1555 0.00000
32 0.0474 0.00000
33 0.1020 0.00000
34 0.1094 0.00000
35 0.2398 0.00000
36 0.2912 0.00000
37 0.2998 0.00000
38 0.3655 0.00000
39 0.4522 0.00000
40 0.4601 0.00000
41 0.4688 0.00000
42 0.4789 0.00000
43 0.5024 0.00000
44 0.5194 0.00000
45 0.5537 0.00000
46 0.5900 0.00000
47 0.6508 0.00000
48 0.6726 0.00000
49 0.6943 0.00000
50 0.7065 0.00000
51 0.7500 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
19.638 27.407 -0.004 0.008 -0.000 -0.007 0.015 -0.000
27.407 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.000 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.407 -0.004 0.008 -0.000 -0.007 0.015 -0.000
27.407 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.000 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.565 -5.962 -0.681 1.214 -0.116 0.291 -0.512 0.051
-5.962 3.262 0.498 -0.895 0.083 -0.197 0.346 -0.034
-0.681 0.498 5.204 0.615 0.015 -1.630 -0.312 -0.007
1.214 -0.895 0.615 5.392 0.256 -0.311 -1.686 -0.125
-0.116 0.083 0.015 0.256 5.557 -0.007 -0.125 -1.790
0.291 -0.197 -1.630 -0.311 -0.007 0.534 0.136 0.002
-0.512 0.346 -0.312 -1.686 -0.125 0.136 0.549 0.053
0.051 -0.034 -0.007 -0.125 -1.790 0.002 0.053 0.603
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
------------------------ 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 1146.26602 2163.40642 1311.04959 -37.40745 -210.30039 -226.74697
Hartree 1719.69328 2755.81981 2062.90531 -46.50907 -184.88790 -190.91688
E(xc) -215.74114 -215.44484 -215.61339 0.22450 -0.02298 0.02101
Local -3424.52280 -5487.04456 -3947.94002 83.29847 397.48068 416.39331
n-local -88.25478 -93.66426 -95.53937 -2.28346 -1.53658 -1.80545
augment 13.66999 15.29859 15.69622 0.57541 0.20892 0.41269
Kinetic 844.94400 857.56311 865.23930 2.04985 -0.94045 2.60849
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0012935 -3.1215857 -3.2582188 -0.0517538 0.0013106 -0.0338153
in kB -0.4007170 -0.4167778 -0.4350204 -0.0069099 0.0001750 -0.0045148
external PRESSURE = -0.4175051 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
-----------------------------------------------------------------------------------------------
-.968E+01 -.329E+02 0.502E+02 0.967E+01 0.338E+02 -.524E+02 0.889E-02 -.877E+00 0.213E+01 0.114E-02 0.262E-02 0.531E-03
0.178E+02 -.476E+01 0.142E+03 -.185E+02 0.240E+01 -.139E+03 0.694E+00 0.236E+01 -.222E+01 0.152E-02 0.188E-02 0.126E-02
-.651E+02 -.184E+03 0.891E+02 0.653E+02 0.184E+03 -.893E+02 -.169E+00 -.412E+00 0.132E+00 0.225E-02 0.395E-02 0.185E-02
0.824E+02 0.214E+03 -.732E+02 -.841E+02 -.219E+03 0.769E+02 0.175E+01 0.508E+01 -.377E+01 -.321E-02 -.173E-02 -.467E-03
-.232E+03 0.697E+02 0.238E+02 0.238E+03 -.720E+02 -.261E+02 -.581E+01 0.227E+01 0.237E+01 0.348E-02 0.286E-02 0.940E-03
0.221E+03 -.970E+02 -.347E+02 -.227E+03 0.990E+02 0.339E+02 0.626E+01 -.199E+01 0.746E+00 0.585E-03 -.419E-03 -.998E-03
0.188E+02 0.183E+02 0.808E+02 -.205E+02 -.207E+02 -.856E+02 0.166E+01 0.240E+01 0.475E+01 0.658E-03 0.590E-03 0.511E-03
-.122E+02 -.495E+02 0.626E+02 0.127E+02 0.523E+02 -.675E+02 -.489E+00 -.281E+01 0.489E+01 0.279E-03 -.241E-03 0.177E-02
-.304E+02 -.618E+02 -.309E+02 0.322E+02 0.645E+02 0.356E+02 -.180E+01 -.274E+01 -.467E+01 -.227E-03 -.458E-03 -.134E-03
-.375E+02 0.736E+02 -.177E+02 0.419E+02 -.770E+02 0.186E+02 -.432E+01 0.342E+01 -.846E+00 -.535E-03 -.114E-02 -.397E-03
0.369E+02 0.193E+02 -.701E+02 -.388E+02 -.176E+02 0.751E+02 0.182E+01 -.180E+01 -.498E+01 -.454E-03 -.244E-03 0.209E-03
0.594E+02 0.615E+02 0.221E+02 -.635E+02 -.645E+02 -.246E+02 0.415E+01 0.294E+01 0.247E+01 -.860E-03 0.176E-03 0.744E-04
-.386E+02 0.751E+02 -.296E+01 0.388E+02 -.806E+02 0.323E+01 -.175E+00 0.555E+01 -.291E+00 0.146E-02 0.373E-03 0.110E-02
-.500E+02 -.588E+01 0.641E+02 0.507E+02 0.742E+01 -.694E+02 -.721E+00 -.154E+01 0.531E+01 0.115E-03 0.487E-04 0.556E-04
-.802E+02 -.156E+02 -.346E+02 0.846E+02 0.177E+02 0.376E+02 -.432E+01 -.205E+01 -.302E+01 -.547E-04 0.138E-02 -.602E-03
0.764E+02 0.342E+02 -.790E+01 -.798E+02 -.386E+02 0.778E+01 0.342E+01 0.437E+01 0.107E+00 0.135E-03 -.314E-03 0.655E-03
0.450E+02 -.514E+02 -.562E+02 -.466E+02 0.548E+02 0.605E+02 0.155E+01 -.337E+01 -.428E+01 0.127E-03 0.693E-03 -.299E-03
0.444E+02 -.507E+02 0.475E+02 -.450E+02 0.535E+02 -.522E+02 0.621E+00 -.284E+01 0.474E+01 0.110E-03 -.692E-03 -.692E-03
0.798E+02 0.144E+03 0.207E+03 -.831E+02 -.143E+03 -.241E+03 0.324E+01 -.115E+01 0.341E+02 0.210E-02 0.554E-03 0.583E-02
-.144E+03 -.314E+02 -.207E+03 0.140E+03 0.421E+02 0.240E+03 0.446E+01 -.107E+02 -.329E+02 0.380E-02 -.348E-02 0.694E-03
0.249E+02 -.116E+03 -.229E+03 -.618E+01 0.121E+03 0.258E+03 -.187E+02 -.495E+01 -.296E+02 0.287E-02 0.614E-02 0.244E-02
-----------------------------------------------------------------------------------------------
0.689E+01 0.883E+01 0.248E+02 0.284E-13 -.426E-13 -.114E-12 -.691E+01 -.885E+01 -.248E+02 0.153E-01 0.125E-01 0.143E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23763 10.43997 10.27351 -0.007697 0.014134 -0.033443
6.42378 11.40507 8.69224 0.010960 0.008416 -0.016994
6.93564 12.64444 8.63308 -0.016211 -0.021028 -0.015935
5.20761 7.94048 10.63576 0.013225 0.005263 -0.008838
8.85882 9.75000 10.53980 0.014199 -0.008302 -0.000350
3.95800 11.58528 11.18890 -0.016135 0.021205 -0.009180
6.09776 10.93687 7.75493 -0.001370 0.002546 0.026295
7.03162 13.19135 7.68910 0.001901 -0.004787 0.017361
7.28183 13.17107 9.52779 0.003560 0.006376 0.008362
6.06504 7.26755 10.80179 -0.001261 0.000488 0.012639
4.85096 8.30473 11.61360 0.000402 -0.001338 0.012026
4.40023 7.36929 10.15467 0.000133 -0.006007 -0.002499
8.88695 8.64868 10.59596 -0.013807 0.000857 -0.018416
8.99022 10.05631 9.48755 0.002378 0.000099 0.006198
9.69934 10.14865 11.12688 -0.001514 0.006498 0.000207
3.28412 10.71180 11.16633 -0.000060 -0.003124 -0.008194
3.65736 12.23882 12.02034 -0.003094 -0.000114 0.005247
3.84182 12.14442 10.24381 0.006701 -0.003427 0.008756
5.57367 9.01351 9.76709 -0.001761 -0.009375 0.009679
7.64992 10.25517 11.09809 -0.003056 -0.000393 0.002300
5.30950 11.19189 11.40976 0.012508 -0.007987 0.004778
-----------------------------------------------------------------------------------
total drift: 0.000271 -0.008730 -0.004383
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5443891304 eV
energy without entropy= -116.5563621520 energy(sigma->0) = -116.54838014
d Force = 0.1955409E-03[ 0.109E-03, 0.282E-03] d Energy = 0.1978295E-03-0.229E-05
d Force = 0.3379639E-01[ 0.347E-01, 0.329E-01] d Ewald = 0.3379682E-01-0.435E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000198 1 .order -0.000196 -0.000282 -0.000109
(g-gl).g = 0.110E-02 g.g = 0.110E-02 gl.gl = 0.140E-02
g(Force) = 0.110E-02 g(Stress)= 0.000E+00 ortho = 0.794E-04
gamma = 0.78744
trial = 0.24288
opt step = 0.39644 (harmonic = 0.39644) maximal distance =0.00330917
next E = -116.544421 (d E = -0.00023)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 267( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3081654E-04 (-0.8912333E-03)
number of electron 53.9999985 magnetization -0.0000000
augmentation part 2.4834102 magnetization -0.0000002
free energy = -0.116544419794E+03 energy without entropy= -0.116556397325E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 267( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5351436E-05 (-0.1361216E-04)
number of electron 53.9999985 magnetization -0.0000000
augmentation part 2.4833846 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4718
1.4718
free energy = -0.116544425146E+03 energy without entropy= -0.116556401412E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 267( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1204251E-05 (-0.1126745E-05)
number of electron 53.9999985 magnetization -0.0000000
augmentation part 2.4833846 magnetization -0.0000000
free energy = -0.116544426350E+03 energy without entropy= -0.116556402870E+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 -93.7816 2 -58.4166 3 -58.8324 4 -59.5798 5 -59.5373
6 -59.5311 7 -41.8732 8 -42.0337 9 -42.0151 10 -41.8434
11 -41.8835 12 -41.8640 13 -41.7845 14 -41.8164 15 -41.7853
16 -41.7930 17 -41.7973 18 -41.7872 19 -80.3262 20 -80.2594
21 -80.2515
E-fermi : -6.0639 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 -25.4606 1.00000
2 -24.8051 1.00000
3 -24.7733 1.00000
4 -18.7731 1.00000
5 -17.1377 1.00000
6 -16.7136 1.00000
7 -16.4216 1.00000
8 -14.1493 1.00000
9 -12.9146 1.00000
10 -11.8490 1.00000
11 -11.5778 1.00000
12 -11.3746 1.00000
13 -10.8724 1.00000
14 -10.8243 1.00000
15 -10.6748 1.00000
16 -10.4955 1.00000
17 -10.4329 1.00000
18 -10.2307 1.00000
19 -9.6478 1.00000
20 -8.2847 1.00000
21 -7.7487 1.00000
22 -7.5348 1.00000
23 -6.9017 1.00000
24 -6.8069 1.00000
25 -6.6993 1.00003
26 -6.6069 1.00042
27 -6.2318 0.99955
28 -1.6109 -0.00000
29 -0.5458 0.00000
30 -0.1803 0.00000
31 -0.1557 0.00000
32 0.0476 0.00000
33 0.1014 0.00000
34 0.1090 0.00000
35 0.2395 0.00000
36 0.2922 0.00000
37 0.2984 0.00000
38 0.3647 0.00000
39 0.4512 0.00000
40 0.4598 0.00000
41 0.4686 0.00000
42 0.4784 0.00000
43 0.5024 0.00000
44 0.5192 0.00000
45 0.5557 0.00000
46 0.5911 0.00000
47 0.6520 0.00000
48 0.6717 0.00000
49 0.6930 0.00000
50 0.7072 0.00000
51 0.7502 0.00000
52 0.7925 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4606 1.00000
2 -24.8051 1.00000
3 -24.7733 1.00000
4 -18.7731 1.00000
5 -17.1377 1.00000
6 -16.7136 1.00000
7 -16.4216 1.00000
8 -14.1493 1.00000
9 -12.9146 1.00000
10 -11.8490 1.00000
11 -11.5778 1.00000
12 -11.3746 1.00000
13 -10.8724 1.00000
14 -10.8243 1.00000
15 -10.6748 1.00000
16 -10.4955 1.00000
17 -10.4329 1.00000
18 -10.2307 1.00000
19 -9.6478 1.00000
20 -8.2847 1.00000
21 -7.7487 1.00000
22 -7.5348 1.00000
23 -6.9017 1.00000
24 -6.8069 1.00000
25 -6.6993 1.00003
26 -6.6069 1.00042
27 -6.2318 0.99955
28 -1.6109 -0.00000
29 -0.5458 0.00000
30 -0.1803 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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27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
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0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
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pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.000
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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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 1146.01856 2163.50844 1311.17273 -37.62406 -210.41331 -226.79560
Hartree 1719.50888 2755.87411 2063.03454 -46.67226 -184.97559 -190.96140
E(xc) -215.73795 -215.44122 -215.61022 0.22450 -0.02278 0.02124
Local -3424.10225 -5487.18188 -3948.21497 83.67908 397.68728 416.48902
n-local -88.24609 -93.65520 -95.51942 -2.28733 -1.54078 -1.80699
augment 13.66969 15.29729 15.69429 0.57631 0.20950 0.41283
Kinetic 844.93020 857.54802 865.21161 2.06192 -0.93763 2.60708
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0148040 -3.1063052 -3.2872877 -0.0418324 0.0066892 -0.0338222
in kB -0.4025209 -0.4147377 -0.4389015 -0.0055852 0.0008931 -0.0045158
external PRESSURE = -0.4187200 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
-----------------------------------------------------------------------------------------------
-.967E+01 -.329E+02 0.503E+02 0.965E+01 0.338E+02 -.525E+02 0.368E-02 -.887E+00 0.212E+01 0.853E-03 0.188E-02 0.285E-03
0.179E+02 -.464E+01 0.142E+03 -.186E+02 0.226E+01 -.139E+03 0.684E+00 0.234E+01 -.222E+01 0.116E-02 0.207E-02 0.539E-03
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0.823E+02 0.214E+03 -.732E+02 -.841E+02 -.219E+03 0.770E+02 0.175E+01 0.508E+01 -.378E+01 -.180E-02 -.988E-03 -.268E-03
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0.221E+03 -.970E+02 -.347E+02 -.227E+03 0.991E+02 0.340E+02 0.626E+01 -.199E+01 0.742E+00 0.980E-04 0.178E-03 -.556E-03
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0.594E+02 0.615E+02 0.221E+02 -.635E+02 -.645E+02 -.246E+02 0.414E+01 0.294E+01 0.247E+01 -.550E-03 0.859E-04 0.376E-04
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0.764E+02 0.342E+02 -.783E+01 -.798E+02 -.385E+02 0.771E+01 0.342E+01 0.437E+01 0.113E+00 0.334E-04 -.971E-04 0.415E-03
0.450E+02 -.514E+02 -.562E+02 -.465E+02 0.548E+02 0.605E+02 0.155E+01 -.336E+01 -.428E+01 0.561E-04 0.464E-03 -.181E-03
0.444E+02 -.507E+02 0.474E+02 -.450E+02 0.536E+02 -.521E+02 0.619E+00 -.284E+01 0.473E+01 0.594E-04 -.327E-03 -.429E-03
0.799E+02 0.144E+03 0.207E+03 -.832E+02 -.143E+03 -.241E+03 0.326E+01 -.114E+01 0.341E+02 0.126E-02 0.452E-03 0.324E-02
-.144E+03 -.314E+02 -.207E+03 0.140E+03 0.422E+02 0.240E+03 0.446E+01 -.107E+02 -.329E+02 0.244E-02 -.149E-02 0.292E-03
0.250E+02 -.116E+03 -.229E+03 -.627E+01 0.121E+03 0.258E+03 -.187E+02 -.492E+01 -.296E+02 0.185E-02 0.385E-02 0.127E-02
-----------------------------------------------------------------------------------------------
0.690E+01 0.882E+01 0.249E+02 -.142E-13 -.711E-13 0.568E-13 -.691E+01 -.884E+01 -.249E+02 0.994E-02 0.106E-01 0.763E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23770 10.44036 10.27328 -0.011968 0.003233 -0.033104
6.42393 11.40548 8.69218 -0.010676 -0.035428 -0.027750
6.93545 12.64415 8.63306 -0.004086 0.014848 -0.039939
5.20801 7.94044 10.63616 0.014913 0.010620 -0.015276
8.85860 9.74968 10.53972 0.015389 -0.007381 0.000162
3.95802 11.58543 11.18914 -0.019033 0.024972 -0.014613
6.09731 10.93686 7.75471 0.004170 0.009945 0.039286
7.03132 13.19111 7.68873 0.001065 -0.008833 0.025622
7.28169 13.17098 9.52712 0.007893 0.012183 0.020115
6.06595 7.26818 10.80248 -0.002978 0.001227 0.013088
4.85080 8.30492 11.61375 0.001354 -0.001942 0.010537
4.40108 7.36871 10.15479 0.002080 -0.005076 -0.000844
8.88571 8.64812 10.59477 -0.014090 0.005966 -0.018997
8.99066 10.05712 9.48774 0.001723 -0.001800 0.010231
9.69949 10.14701 11.12755 -0.007566 0.004599 -0.002591
3.28378 10.71200 11.16541 0.004919 0.001249 -0.007681
3.65719 12.23828 12.02132 -0.000718 -0.003700 0.000330
3.84207 12.14571 10.24430 0.007461 -0.008079 0.017594
5.57369 9.01362 9.76699 -0.001224 -0.010280 0.015106
7.64978 10.25548 11.09806 0.005194 -0.002376 0.001404
5.30956 11.19171 11.40971 0.006174 -0.003947 0.007322
-----------------------------------------------------------------------------------
total drift: 0.001517 -0.011040 -0.002103
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5444263498 eV
energy without entropy= -116.5564028696 energy(sigma->0) = -116.54841852
d Force = 0.3442980E-04[-0.175E-06, 0.690E-04] d Energy = 0.3721942E-04-0.279E-05
d Force = 0.2229438E-01[ 0.227E-01, 0.219E-01] d Ewald = 0.2229445E-01-0.677E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 268( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1228306E-03 (-0.1308374E-02)
number of electron 53.9999985 magnetization -0.0000000
augmentation part 2.4833164 magnetization 0.0000001
free energy = -0.116544547976E+03 energy without entropy= -0.116556516518E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 268( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.8848816E-05 (-0.1860024E-04)
number of electron 53.9999985 magnetization -0.0000000
augmentation part 2.4831308 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5827
1.5827
free energy = -0.116544556825E+03 energy without entropy= -0.116556523923E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 268( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1396650E-05 (-0.1714469E-05)
number of electron 53.9999985 magnetization -0.0000000
augmentation part 2.4831308 magnetization 0.0000001
free energy = -0.116544558222E+03 energy without entropy= -0.116556525531E+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 -93.7810 2 -58.4167 3 -58.8343 4 -59.5796 5 -59.5367
6 -59.5320 7 -41.8785 8 -42.0394 9 -42.0144 10 -41.8429
11 -41.8791 12 -41.8612 13 -41.7850 14 -41.8161 15 -41.7856
16 -41.7912 17 -41.7978 18 -41.7908 19 -80.3243 20 -80.2571
21 -80.2509
E-fermi : -6.0630 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 -25.4575 1.00000
2 -24.8025 1.00000
3 -24.7688 1.00000
4 -18.7768 1.00000
5 -17.1364 1.00000
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21 -7.7474 1.00000
22 -7.5353 1.00000
23 -6.9035 1.00000
24 -6.8067 1.00000
25 -6.6982 1.00003
26 -6.6073 1.00041
27 -6.2310 0.99956
28 -1.6123 -0.00000
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spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4575 1.00000
2 -24.8025 1.00000
3 -24.7688 1.00000
4 -18.7768 1.00000
5 -17.1364 1.00000
6 -16.7117 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
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pseudopotential strength for first ion, spin component: 2
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27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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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 1145.33892 2163.67276 1311.52998 -37.83686 -210.70943 -226.82139
Hartree 1719.20834 2755.91702 2063.18752 -46.87990 -185.07853 -190.97128
E(xc) -215.73558 -215.43780 -215.60748 0.22461 -0.02274 0.02168
Local -3423.18213 -5487.36386 -3948.69506 84.10038 398.05459 416.52930
n-local -88.24927 -93.65106 -95.50490 -2.29100 -1.54703 -1.81309
augment 13.67083 15.29582 15.69107 0.57769 0.21090 0.41286
Kinetic 844.94919 857.52792 865.18651 2.07024 -0.92173 2.60406
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0555588 -3.0950344 -3.2682209 -0.0348276 -0.0139816 -0.0378550
in kB -0.4079623 -0.4132328 -0.4363558 -0.0046500 -0.0018668 -0.0050542
external PRESSURE = -0.4191836 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
-----------------------------------------------------------------------------------------------
-.967E+01 -.329E+02 0.504E+02 0.965E+01 0.338E+02 -.526E+02 0.881E-02 -.899E+00 0.213E+01 -.631E-03 0.131E-02 -.488E-02
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-.232E+03 0.698E+02 0.237E+02 0.237E+03 -.721E+02 -.261E+02 -.581E+01 0.228E+01 0.236E+01 0.314E-02 0.883E-03 -.152E-02
0.220E+03 -.971E+02 -.348E+02 -.227E+03 0.991E+02 0.340E+02 0.626E+01 -.200E+01 0.744E+00 -.266E-02 0.735E-03 -.222E-02
0.189E+02 0.183E+02 0.808E+02 -.206E+02 -.207E+02 -.855E+02 0.167E+01 0.240E+01 0.475E+01 0.207E-03 0.355E-03 0.414E-03
-.122E+02 -.495E+02 0.626E+02 0.127E+02 0.523E+02 -.675E+02 -.488E+00 -.281E+01 0.489E+01 -.695E-05 0.125E-03 -.150E-03
-.304E+02 -.618E+02 -.309E+02 0.322E+02 0.646E+02 0.356E+02 -.180E+01 -.275E+01 -.467E+01 -.226E-03 -.121E-03 -.111E-03
-.376E+02 0.735E+02 -.178E+02 0.419E+02 -.770E+02 0.186E+02 -.433E+01 0.342E+01 -.851E+00 -.146E-03 -.671E-03 -.650E-03
0.370E+02 0.193E+02 -.701E+02 -.388E+02 -.175E+02 0.751E+02 0.182E+01 -.180E+01 -.497E+01 -.422E-03 -.814E-04 -.211E-03
0.593E+02 0.616E+02 0.221E+02 -.634E+02 -.645E+02 -.246E+02 0.414E+01 0.294E+01 0.247E+01 -.582E-03 0.325E-03 -.363E-03
-.385E+02 0.751E+02 -.280E+01 0.387E+02 -.806E+02 0.306E+01 -.162E+00 0.555E+01 -.277E+00 0.106E-02 -.260E-04 0.358E-03
-.500E+02 -.601E+01 0.640E+02 0.508E+02 0.756E+01 -.693E+02 -.726E+00 -.156E+01 0.530E+01 -.247E-04 0.105E-04 -.594E-03
-.802E+02 -.154E+02 -.347E+02 0.845E+02 0.175E+02 0.377E+02 -.432E+01 -.203E+01 -.302E+01 0.412E-03 0.750E-03 -.500E-03
0.764E+02 0.341E+02 -.775E+01 -.798E+02 -.385E+02 0.763E+01 0.342E+01 0.437E+01 0.119E+00 -.367E-03 0.144E-04 0.270E-04
0.450E+02 -.513E+02 -.563E+02 -.465E+02 0.547E+02 0.606E+02 0.155E+01 -.336E+01 -.429E+01 -.441E-03 0.740E-03 -.275E-03
0.444E+02 -.508E+02 0.474E+02 -.450E+02 0.536E+02 -.521E+02 0.616E+00 -.285E+01 0.473E+01 -.254E-03 -.163E-03 -.119E-02
0.800E+02 0.144E+03 0.207E+03 -.832E+02 -.143E+03 -.241E+03 0.327E+01 -.114E+01 0.341E+02 0.119E-02 0.392E-02 -.437E-02
-.144E+03 -.315E+02 -.207E+03 0.140E+03 0.423E+02 0.240E+03 0.446E+01 -.107E+02 -.329E+02 0.611E-03 -.155E-02 -.451E-02
0.251E+02 -.116E+03 -.229E+03 -.643E+01 0.121E+03 0.258E+03 -.187E+02 -.489E+01 -.296E+02 -.149E-02 0.485E-02 -.457E-02
-----------------------------------------------------------------------------------------------
0.688E+01 0.881E+01 0.249E+02 0.142E-13 -.284E-13 -.114E-12 -.688E+01 -.883E+01 -.249E+02 -.447E-02 0.979E-02 -.270E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23763 10.44084 10.27259 -0.007527 -0.010251 -0.014856
6.42395 11.40549 8.69175 -0.013073 -0.036209 -0.018838
6.93518 12.64403 8.63250 0.003195 0.022128 -0.020562
5.20867 7.94053 10.63641 0.004160 0.010371 -0.006876
8.85855 9.74922 10.53964 0.006037 -0.001093 0.000311
3.95780 11.58594 11.18922 -0.009392 0.008641 -0.005348
6.09684 10.93697 7.75497 0.001061 0.003673 0.025216
7.03100 13.19073 7.68866 0.001838 -0.000709 0.010908
7.28164 13.17103 9.52663 0.005967 0.008688 0.015088
6.06696 7.26890 10.80343 -0.002756 0.001249 0.012102
4.85064 8.30511 11.61406 0.004821 -0.005058 0.001099
4.40209 7.36799 10.15491 0.007305 -0.002195 0.001949
8.88411 8.64756 10.59316 -0.012326 0.006665 -0.018497
8.99118 10.05802 9.48809 0.002486 -0.003043 0.011166
9.69956 10.14520 11.12829 -0.009601 0.002313 -0.003133
3.28347 10.71224 11.16425 0.010418 0.008905 -0.007679
3.65699 12.23761 12.02244 0.000525 -0.005178 -0.003714
3.84245 12.14706 10.24508 0.006503 -0.004150 0.013428
5.57370 9.01361 9.76708 0.001606 -0.005059 0.011598
7.64970 10.25579 11.09805 0.008060 -0.004028 -0.006460
5.30971 11.19144 11.40975 -0.009305 0.004341 0.003098
-----------------------------------------------------------------------------------
total drift: 0.002252 -0.009424 0.004008
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5445582216 eV
energy without entropy= -116.5565255311 energy(sigma->0) = -116.54854732
d Force = 0.1303740E-03[ 0.970E-04, 0.164E-03] d Energy = 0.1318718E-03-0.150E-05
d Force = 0.1580651E+00[ 0.159E+00, 0.157E+00] d Ewald = 0.1580652E+00-0.714E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000132 1 .order -0.000130 -0.000164 -0.000097
(g-gl).g = 0.702E-03 g.g = 0.599E-03 gl.gl = 0.110E-02
g(Force) = 0.599E-03 g(Stress)= 0.000E+00 ortho =-0.114E-05
gamma = 0.63898
trial = 0.27359
opt step = 0.67192 (harmonic = 0.67192) maximal distance =0.00332194
next E = -116.544627 (d E = -0.00020)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 269( 1) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.5200676E-04 (-0.2776243E-02)
number of electron 53.9999984 magnetization -0.0000000
augmentation part 2.4830808 magnetization -0.0000001
free energy = -0.116544608832E+03 energy without entropy= -0.116556565072E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 269( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1989196E-04 (-0.4012418E-04)
number of electron 53.9999984 magnetization -0.0000000
augmentation part 2.4827779 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5698
1.5698
free energy = -0.116544628724E+03 energy without entropy= -0.116556583151E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 269( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.8693501E-06 (-0.3022862E-05)
number of electron 53.9999984 magnetization -0.0000000
augmentation part 2.4827779 magnetization -0.0000001
free energy = -0.116544627854E+03 energy without entropy= -0.116556582618E+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 -93.7802 2 -58.4175 3 -58.8361 4 -59.5792 5 -59.5361
6 -59.5335 7 -41.8867 8 -42.0479 9 -42.0132 10 -41.8420
11 -41.8724 12 -41.8567 13 -41.7853 14 -41.8151 15 -41.7855
16 -41.7887 17 -41.7988 18 -41.7960 19 -80.3231 20 -80.2526
21 -80.2485
E-fermi : -6.0614 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 -25.4527 1.00000
2 -24.7988 1.00000
3 -24.7613 1.00000
4 -18.7824 1.00000
5 -17.1343 1.00000
6 -16.7090 1.00000
7 -16.4201 1.00000
8 -14.1564 1.00000
9 -12.9113 1.00000
10 -11.8458 1.00000
11 -11.5704 1.00000
12 -11.3776 1.00000
13 -10.8711 1.00000
14 -10.8240 1.00000
15 -10.6716 1.00000
16 -10.4923 1.00000
17 -10.4278 1.00000
18 -10.2242 1.00000
19 -9.6545 1.00000
20 -8.2884 1.00000
21 -7.7456 1.00000
22 -7.5358 1.00000
23 -6.9060 1.00000
24 -6.8061 1.00000
25 -6.6965 1.00003
26 -6.6074 1.00039
27 -6.2294 0.99957
28 -1.6143 -0.00000
29 -0.5461 0.00000
30 -0.1826 0.00000
31 -0.1564 0.00000
32 0.0460 0.00000
33 0.1028 0.00000
34 0.1080 0.00000
35 0.2396 0.00000
36 0.2931 0.00000
37 0.2993 0.00000
38 0.3653 0.00000
39 0.4538 0.00000
40 0.4595 0.00000
41 0.4673 0.00000
42 0.4790 0.00000
43 0.5013 0.00000
44 0.5188 0.00000
45 0.5617 0.00000
46 0.5940 0.00000
47 0.6586 0.00000
48 0.6710 0.00000
49 0.6886 0.00000
50 0.7116 0.00000
51 0.7500 0.00000
52 0.7914 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4527 1.00000
2 -24.7988 1.00000
3 -24.7613 1.00000
4 -18.7824 1.00000
5 -17.1343 1.00000
6 -16.7090 1.00000
7 -16.4201 1.00000
8 -14.1564 1.00000
9 -12.9113 1.00000
10 -11.8458 1.00000
11 -11.5704 1.00000
12 -11.3776 1.00000
13 -10.8711 1.00000
14 -10.8240 1.00000
15 -10.6716 1.00000
16 -10.4923 1.00000
17 -10.4278 1.00000
18 -10.2242 1.00000
19 -9.6545 1.00000
20 -8.2884 1.00000
21 -7.7456 1.00000
22 -7.5358 1.00000
23 -6.9060 1.00000
24 -6.8061 1.00000
25 -6.6965 1.00003
26 -6.6074 1.00039
27 -6.2294 0.99957
28 -1.6143 -0.00000
29 -0.5461 0.00000
30 -0.1826 0.00000
31 -0.1564 0.00000
32 0.0460 0.00000
33 0.1028 0.00000
34 0.1080 0.00000
35 0.2396 0.00000
36 0.2931 0.00000
37 0.2993 0.00000
38 0.3653 0.00000
39 0.4538 0.00000
40 0.4595 0.00000
41 0.4673 0.00000
42 0.4790 0.00000
43 0.5013 0.00000
44 0.5188 0.00000
45 0.5617 0.00000
46 0.5940 0.00000
47 0.6586 0.00000
48 0.6710 0.00000
49 0.6886 0.00000
50 0.7116 0.00000
51 0.7500 0.00000
52 0.7914 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.557 -5.957 -0.676 1.214 -0.121 0.290 -0.512 0.053
-5.957 3.258 0.495 -0.895 0.086 -0.196 0.347 -0.036
-0.676 0.495 5.199 0.606 0.016 -1.628 -0.309 -0.007
1.214 -0.895 0.606 5.398 0.248 -0.308 -1.688 -0.122
-0.121 0.086 0.016 0.248 5.545 -0.007 -0.122 -1.785
0.290 -0.196 -1.628 -0.308 -0.007 0.534 0.135 0.002
-0.512 0.347 -0.309 -1.688 -0.122 0.135 0.550 0.052
0.053 -0.036 -0.007 -0.122 -1.785 0.002 0.052 0.601
total augmentation occupancy for first ion, spin component: 2
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1144.34874 2163.91074 1312.04974 -38.14571 -211.14116 -226.85806
Hartree 1718.76303 2755.97336 2063.41136 -47.18237 -185.22784 -190.98291
E(xc) -215.73255 -215.43322 -215.60390 0.22476 -0.02269 0.02233
Local -3421.83584 -5487.62238 -3949.39446 84.71310 398.58890 416.58399
n-local -88.25204 -93.64388 -95.48276 -2.29632 -1.55658 -1.82215
augment 13.67218 15.29317 15.68595 0.57961 0.21296 0.41284
Kinetic 844.97404 857.49336 865.14655 2.08138 -0.89885 2.59915
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1183010 -3.0847221 -3.2433690 -0.0255532 -0.0452620 -0.0448104
in kB -0.4163393 -0.4118560 -0.4330377 -0.0034117 -0.0060431 -0.0059829
external PRESSURE = -0.4204110 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
-----------------------------------------------------------------------------------------------
-.966E+01 -.330E+02 0.506E+02 0.965E+01 0.339E+02 -.527E+02 0.163E-01 -.916E+00 0.214E+01 -.109E-02 0.282E-02 -.752E-02
0.178E+02 -.453E+01 0.142E+03 -.185E+02 0.216E+01 -.139E+03 0.671E+00 0.234E+01 -.219E+01 -.144E-02 -.272E-03 -.590E-03
-.651E+02 -.184E+03 0.891E+02 0.653E+02 0.185E+03 -.893E+02 -.155E+00 -.404E+00 0.146E+00 -.217E-02 -.336E-02 0.967E-03
0.822E+02 0.214E+03 -.733E+02 -.840E+02 -.219E+03 0.771E+02 0.173E+01 0.508E+01 -.378E+01 -.319E-02 0.998E-04 -.365E-02
-.232E+03 0.699E+02 0.236E+02 0.237E+03 -.722E+02 -.260E+02 -.580E+01 0.229E+01 0.236E+01 0.409E-02 0.155E-02 -.287E-02
0.220E+03 -.971E+02 -.348E+02 -.227E+03 0.991E+02 0.341E+02 0.626E+01 -.201E+01 0.747E+00 -.366E-02 0.119E-02 -.367E-02
0.190E+02 0.183E+02 0.808E+02 -.206E+02 -.207E+02 -.856E+02 0.168E+01 0.241E+01 0.476E+01 0.321E-03 0.615E-03 0.691E-03
-.122E+02 -.495E+02 0.627E+02 0.127E+02 0.524E+02 -.676E+02 -.490E+00 -.282E+01 0.490E+01 -.643E-04 0.145E-03 -.328E-03
-.304E+02 -.618E+02 -.309E+02 0.322E+02 0.646E+02 0.356E+02 -.180E+01 -.274E+01 -.466E+01 -.391E-03 -.188E-03 -.221E-03
-.376E+02 0.735E+02 -.178E+02 0.419E+02 -.769E+02 0.187E+02 -.433E+01 0.341E+01 -.856E+00 -.214E-03 -.106E-02 -.102E-02
0.370E+02 0.193E+02 -.701E+02 -.388E+02 -.175E+02 0.750E+02 0.182E+01 -.179E+01 -.496E+01 -.716E-03 -.845E-04 -.318E-03
0.592E+02 0.616E+02 0.221E+02 -.634E+02 -.646E+02 -.246E+02 0.413E+01 0.295E+01 0.247E+01 -.987E-03 0.464E-03 -.631E-03
-.384E+02 0.751E+02 -.267E+01 0.386E+02 -.807E+02 0.291E+01 -.150E+00 0.556E+01 -.266E+00 0.154E-02 -.161E-03 0.399E-03
-.501E+02 -.612E+01 0.639E+02 0.508E+02 0.768E+01 -.692E+02 -.730E+00 -.157E+01 0.529E+01 -.135E-03 0.692E-04 -.113E-02
-.802E+02 -.153E+02 -.347E+02 0.845E+02 0.173E+02 0.378E+02 -.432E+01 -.202E+01 -.303E+01 0.676E-03 0.124E-02 -.774E-03
0.764E+02 0.341E+02 -.765E+01 -.798E+02 -.385E+02 0.751E+01 0.342E+01 0.436E+01 0.127E+00 -.567E-03 0.359E-04 -.558E-04
0.450E+02 -.512E+02 -.563E+02 -.465E+02 0.545E+02 0.606E+02 0.155E+01 -.334E+01 -.429E+01 -.701E-03 0.118E-02 -.470E-03
0.443E+02 -.509E+02 0.473E+02 -.449E+02 0.537E+02 -.521E+02 0.612E+00 -.286E+01 0.474E+01 -.400E-03 -.203E-03 -.193E-02
0.801E+02 0.144E+03 0.207E+03 -.833E+02 -.143E+03 -.241E+03 0.328E+01 -.114E+01 0.341E+02 0.175E-02 0.684E-02 -.702E-02
-.144E+03 -.317E+02 -.207E+03 0.140E+03 0.424E+02 0.240E+03 0.446E+01 -.108E+02 -.329E+02 -.682E-03 -.158E-02 -.727E-02
0.253E+02 -.116E+03 -.229E+03 -.666E+01 0.121E+03 0.258E+03 -.187E+02 -.483E+01 -.297E+02 -.170E-02 0.637E-02 -.721E-02
-----------------------------------------------------------------------------------------------
0.685E+01 0.879E+01 0.249E+02 0.142E-13 -.568E-13 -.568E-13 -.683E+01 -.882E+01 -.248E+02 -.973E-02 0.157E-01 -.446E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23753 10.44154 10.27158 -0.000667 -0.029330 0.012123
6.42398 11.40550 8.69113 -0.017182 -0.037335 -0.005577
6.93480 12.64384 8.63170 0.013368 0.030929 0.008266
5.20962 7.94067 10.63677 -0.010214 0.010242 0.004233
8.85849 9.74855 10.53952 -0.006842 0.007967 0.001298
3.95747 11.58669 11.18933 0.003904 -0.014672 0.008203
6.09617 10.93714 7.75536 -0.003749 -0.005938 0.004254
7.03054 13.19017 7.68854 0.003132 0.011994 -0.011508
7.28156 13.17110 9.52591 0.003075 0.003516 0.007940
6.06841 7.26995 10.80483 -0.002422 0.001347 0.010932
4.85040 8.30539 11.61452 0.009996 -0.009449 -0.012571
4.40355 7.36694 10.15509 0.014899 0.002222 0.006299
8.88177 8.64675 10.59083 -0.009466 0.007529 -0.017419
8.99194 10.05934 9.48860 0.003707 -0.004707 0.012392
9.69967 10.14257 11.12935 -0.012284 -0.000862 -0.003518
3.28301 10.71260 11.16257 0.018318 0.020173 -0.007382
3.65670 12.23664 12.02408 0.002182 -0.007190 -0.009614
3.84300 12.14903 10.24623 0.004903 0.001874 0.007310
5.57372 9.01360 9.76720 0.005363 0.002032 0.006242
7.64957 10.25626 11.09803 0.012772 -0.007361 -0.018176
5.30993 11.19106 11.40980 -0.032793 0.017019 -0.003726
-----------------------------------------------------------------------------------
total drift: 0.003952 -0.009180 0.007637
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5446278544 eV
energy without entropy= -116.5565826176 energy(sigma->0) = -116.54861278
d Force = 0.6991860E-04[-0.145E-05, 0.141E-03] d Energy = 0.6963272E-04 0.286E-06
d Force = 0.2324090E+00[ 0.234E+00, 0.231E+00] d Ewald = 0.2324092E+00-0.230E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 270( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.9125822E-04 (-0.1296085E-02)
number of electron 53.9999985 magnetization -0.0000000
augmentation part 2.4830985 magnetization 0.0000002
free energy = -0.116544719982E+03 energy without entropy= -0.116556672036E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 270( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1100239E-04 (-0.2583728E-04)
number of electron 53.9999985 magnetization -0.0000000
augmentation part 2.4829631 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1903
1.1903
free energy = -0.116544730984E+03 energy without entropy= -0.116556683272E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 270( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1866537E-05 (-0.1357384E-05)
number of electron 53.9999985 magnetization -0.0000000
augmentation part 2.4829631 magnetization 0.0000000
free energy = -0.116544729118E+03 energy without entropy= -0.116556681065E+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 -93.7806 2 -58.4202 3 -58.8392 4 -59.5784 5 -59.5345
6 -59.5308 7 -41.8962 8 -42.0529 9 -42.0164 10 -41.8391
11 -41.8732 12 -41.8565 13 -41.7846 14 -41.8155 15 -41.7862
16 -41.7914 17 -41.7990 18 -41.7955 19 -80.3253 20 -80.2505
21 -80.2453
E-fermi : -6.0601 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 -25.4528 1.00000
2 -24.8004 1.00000
3 -24.7606 1.00000
4 -18.7795 1.00000
5 -17.1335 1.00000
6 -16.7090 1.00000
7 -16.4190 1.00000
8 -14.1619 1.00000
9 -12.9124 1.00000
10 -11.8469 1.00000
11 -11.5705 1.00000
12 -11.3784 1.00000
13 -10.8710 1.00000
14 -10.8241 1.00000
15 -10.6720 1.00000
16 -10.4922 1.00000
17 -10.4279 1.00000
18 -10.2236 1.00000
19 -9.6553 1.00000
20 -8.2909 1.00000
21 -7.7460 1.00000
22 -7.5348 1.00000
23 -6.9039 1.00000
24 -6.8056 1.00000
25 -6.6950 1.00003
26 -6.6064 1.00039
27 -6.2281 0.99958
28 -1.6209 -0.00000
29 -0.5460 0.00000
30 -0.1827 0.00000
31 -0.1570 0.00000
32 0.0450 0.00000
33 0.1037 0.00000
34 0.1072 0.00000
35 0.2400 0.00000
36 0.2931 0.00000
37 0.2986 0.00000
38 0.3654 0.00000
39 0.4551 0.00000
40 0.4589 0.00000
41 0.4667 0.00000
42 0.4793 0.00000
43 0.5012 0.00000
44 0.5192 0.00000
45 0.5604 0.00000
46 0.5925 0.00000
47 0.6571 0.00000
48 0.6710 0.00000
49 0.6877 0.00000
50 0.7113 0.00000
51 0.7493 0.00000
52 0.7909 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4528 1.00000
2 -24.8004 1.00000
3 -24.7606 1.00000
4 -18.7795 1.00000
5 -17.1335 1.00000
6 -16.7090 1.00000
7 -16.4190 1.00000
8 -14.1619 1.00000
9 -12.9124 1.00000
10 -11.8469 1.00000
11 -11.5705 1.00000
12 -11.3784 1.00000
13 -10.8710 1.00000
14 -10.8241 1.00000
15 -10.6720 1.00000
16 -10.4922 1.00000
17 -10.4279 1.00000
18 -10.2236 1.00000
19 -9.6553 1.00000
20 -8.2909 1.00000
21 -7.7460 1.00000
22 -7.5348 1.00000
23 -6.9039 1.00000
24 -6.8056 1.00000
25 -6.6950 1.00003
26 -6.6064 1.00039
27 -6.2281 0.99958
28 -1.6209 -0.00000
29 -0.5460 0.00000
30 -0.1827 0.00000
31 -0.1570 0.00000
32 0.0450 0.00000
33 0.1037 0.00000
34 0.1072 0.00000
35 0.2401 0.00000
36 0.2931 0.00000
37 0.2986 0.00000
38 0.3654 0.00000
39 0.4551 0.00000
40 0.4589 0.00000
41 0.4667 0.00000
42 0.4793 0.00000
43 0.5012 0.00000
44 0.5192 0.00000
45 0.5604 0.00000
46 0.5925 0.00000
47 0.6571 0.00000
48 0.6710 0.00000
49 0.6877 0.00000
50 0.7113 0.00000
51 0.7493 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
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.554 -5.955 -0.682 1.208 -0.122 0.292 -0.510 0.053
-5.955 3.257 0.499 -0.892 0.087 -0.198 0.346 -0.036
-0.682 0.499 5.201 0.605 0.019 -1.629 -0.308 -0.008
1.208 -0.892 0.605 5.396 0.249 -0.308 -1.687 -0.123
-0.122 0.087 0.019 0.249 5.542 -0.008 -0.123 -1.784
0.292 -0.198 -1.629 -0.308 -0.008 0.534 0.134 0.002
-0.510 0.346 -0.308 -1.687 -0.123 0.134 0.549 0.052
0.053 -0.036 -0.008 -0.123 -1.784 0.002 0.052 0.601
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
------------------------ 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 1144.22991 2163.94721 1312.18581 -38.35226 -211.19298 -226.87383
Hartree 1718.68015 2756.03871 2063.44090 -47.37845 -185.27133 -191.05665
E(xc) -215.73493 -215.43630 -215.60669 0.22426 -0.02249 0.02224
Local -3421.63470 -5487.75605 -3949.52556 85.10528 398.69419 416.68599
n-local -88.26741 -93.64702 -95.49806 -2.29239 -1.55903 -1.81977
augment 13.67313 15.29376 15.68620 0.58014 0.21307 0.41263
Kinetic 844.99135 857.49516 865.15988 2.07798 -0.90356 2.59604
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1183529 -3.1203773 -3.2133714 -0.0354441 -0.0421292 -0.0333468
in kB -0.4163462 -0.4166165 -0.4290326 -0.0047323 -0.0056249 -0.0044523
external PRESSURE = -0.4206651 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
-----------------------------------------------------------------------------------------------
-.966E+01 -.332E+02 0.505E+02 0.964E+01 0.340E+02 -.527E+02 0.168E-01 -.892E+00 0.217E+01 -.475E-04 0.170E-02 -.152E-02
0.177E+02 -.468E+01 0.142E+03 -.184E+02 0.234E+01 -.139E+03 0.677E+00 0.236E+01 -.218E+01 0.183E-02 0.381E-02 0.150E-02
-.650E+02 -.184E+03 0.891E+02 0.652E+02 0.184E+03 -.892E+02 -.163E+00 -.427E+00 0.146E+00 -.164E-02 -.482E-02 0.176E-02
0.822E+02 0.214E+03 -.734E+02 -.840E+02 -.219E+03 0.772E+02 0.174E+01 0.508E+01 -.378E+01 -.256E-02 -.745E-03 -.393E-02
-.232E+03 0.699E+02 0.236E+02 0.237E+03 -.722E+02 -.260E+02 -.581E+01 0.229E+01 0.235E+01 0.642E-03 0.228E-02 0.649E-03
0.220E+03 -.971E+02 -.348E+02 -.227E+03 0.991E+02 0.341E+02 0.626E+01 -.201E+01 0.744E+00 0.116E-02 -.840E-03 -.247E-02
0.190E+02 0.183E+02 0.809E+02 -.207E+02 -.207E+02 -.856E+02 0.168E+01 0.241E+01 0.477E+01 0.116E-03 -.386E-04 -.432E-03
-.122E+02 -.495E+02 0.627E+02 0.127E+02 0.523E+02 -.676E+02 -.489E+00 -.282E+01 0.491E+01 0.123E-03 0.292E-03 -.463E-03
-.304E+02 -.618E+02 -.309E+02 0.322E+02 0.646E+02 0.356E+02 -.180E+01 -.274E+01 -.467E+01 0.598E-05 0.269E-05 0.363E-03
-.376E+02 0.735E+02 -.179E+02 0.419E+02 -.769E+02 0.188E+02 -.433E+01 0.341E+01 -.860E+00 -.635E-03 -.579E-03 -.110E-02
0.371E+02 0.193E+02 -.701E+02 -.389E+02 -.175E+02 0.750E+02 0.183E+01 -.179E+01 -.496E+01 -.564E-03 -.258E-05 -.318E-03
0.592E+02 0.617E+02 0.221E+02 -.633E+02 -.646E+02 -.246E+02 0.413E+01 0.295E+01 0.247E+01 -.700E-03 0.499E-03 -.524E-03
-.384E+02 0.751E+02 -.257E+01 0.385E+02 -.807E+02 0.281E+01 -.142E+00 0.556E+01 -.258E+00 0.958E-03 0.981E-04 0.820E-03
-.501E+02 -.618E+01 0.639E+02 0.509E+02 0.775E+01 -.692E+02 -.733E+00 -.157E+01 0.529E+01 -.352E-03 0.122E-03 -.694E-03
-.802E+02 -.152E+02 -.348E+02 0.845E+02 0.172E+02 0.378E+02 -.432E+01 -.202E+01 -.303E+01 0.153E-03 0.117E-02 -.404E-03
0.764E+02 0.341E+02 -.757E+01 -.798E+02 -.385E+02 0.743E+01 0.342E+01 0.437E+01 0.134E+00 -.730E-04 -.708E-03 0.841E-04
0.450E+02 -.512E+02 -.564E+02 -.465E+02 0.545E+02 0.607E+02 0.155E+01 -.334E+01 -.430E+01 0.252E-04 0.657E-03 -.284E-03
0.443E+02 -.509E+02 0.473E+02 -.449E+02 0.538E+02 -.520E+02 0.609E+00 -.286E+01 0.473E+01 0.438E-04 -.698E-03 -.127E-02
0.801E+02 0.144E+03 0.207E+03 -.834E+02 -.143E+03 -.241E+03 0.329E+01 -.113E+01 0.341E+02 -.255E-02 0.656E-04 -.742E-02
-.144E+03 -.318E+02 -.207E+03 0.140E+03 0.426E+02 0.240E+03 0.447E+01 -.108E+02 -.329E+02 -.517E-02 -.105E-03 0.226E-02
0.252E+02 -.116E+03 -.229E+03 -.653E+01 0.121E+03 0.258E+03 -.187E+02 -.482E+01 -.297E+02 0.110E-01 -.309E-02 -.488E-02
-----------------------------------------------------------------------------------------------
0.683E+01 0.876E+01 0.248E+02 -.142E-13 0.568E-13 0.568E-13 -.682E+01 -.877E+01 -.248E+02 0.172E-02 -.937E-03 -.183E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23745 10.44145 10.27120 -0.001073 -0.019382 0.030032
6.42370 11.40487 8.69067 0.009366 0.027827 0.015295
6.93480 12.64426 8.63136 -0.010025 -0.028506 0.015378
5.21001 7.94093 10.63706 -0.002192 -0.000354 0.004771
8.85833 9.74830 10.53948 -0.009329 0.003334 -0.002526
3.95734 11.58687 11.18954 0.007040 -0.005715 0.004469
6.09571 10.93713 7.75566 -0.010152 -0.016220 -0.019060
7.03032 13.19004 7.68828 0.003915 0.018651 -0.020437
7.28156 13.17121 9.52562 0.003718 0.004296 0.009132
6.06923 7.27060 10.80583 -0.005956 0.004882 0.009128
4.85043 8.30540 11.61457 0.007383 -0.005849 -0.009026
4.40466 7.36636 10.15530 0.013054 0.002182 0.005513
8.88024 8.64641 10.58915 -0.006549 0.006848 -0.015778
8.99245 10.06003 9.48911 0.005228 -0.002644 0.006472
9.69953 10.14101 11.12992 -0.009381 -0.001534 -0.000601
3.28305 10.71315 11.16145 0.010953 0.012264 -0.007011
3.65656 12.23595 12.02488 -0.000084 -0.005769 -0.008267
3.84341 12.15022 10.24703 0.002233 0.004093 0.006160
5.57382 9.01363 9.76738 0.002696 -0.002336 0.002027
7.64972 10.25640 11.09771 0.000857 -0.001547 -0.015823
5.30950 11.19113 11.40977 -0.011705 0.005479 -0.009849
-----------------------------------------------------------------------------------
total drift: 0.004927 -0.010521 0.008531
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5447291178 eV
energy without entropy= -116.5566810652 energy(sigma->0) = -116.54871310
d Force = 0.1025567E-03[ 0.428E-04, 0.162E-03] d Energy = 0.1012634E-03 0.129E-05
d Force =-0.5371094E-01[-0.534E-01,-0.540E-01] d Ewald =-0.5371100E-01 0.682E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000101 1 .order -0.000103 -0.000162 -0.000043
(g-gl).g = 0.398E-03 g.g = 0.462E-03 gl.gl = 0.599E-03
g(Force) = 0.462E-03 g(Stress)= 0.000E+00 ortho =-0.365E-05
gamma = 0.66462
trial = 0.35326
opt step = 0.47961 (harmonic = 0.47961) maximal distance =0.00161927
next E = -116.544738 (d E = -0.00011)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 271( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6974921E-05 (-0.1610426E-03)
number of electron 53.9999985 magnetization -0.0000000
augmentation part 2.4830928 magnetization -0.0000001
free energy = -0.116544737959E+03 energy without entropy= -0.116556688969E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 271( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.4331896E-06 (-0.2583874E-05)
number of electron 53.9999985 magnetization -0.0000000
augmentation part 2.4830928 magnetization -0.0000001
free energy = -0.116544738392E+03 energy without entropy= -0.116556689915E+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 -93.7809 2 -58.4207 3 -58.8391 4 -59.5783 5 -59.5343
6 -59.5304 7 -41.8996 8 -42.0548 9 -42.0175 10 -41.8382
11 -41.8734 12 -41.8566 13 -41.7842 14 -41.8155 15 -41.7864
16 -41.7919 17 -41.7986 18 -41.7950 19 -80.3261 20 -80.2502
21 -80.2443
E-fermi : -6.0597 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 -25.4530 1.00000
2 -24.8011 1.00000
3 -24.7605 1.00000
4 -18.7781 1.00000
5 -17.1333 1.00000
6 -16.7091 1.00000
7 -16.4187 1.00000
8 -14.1636 1.00000
9 -12.9128 1.00000
10 -11.8474 1.00000
11 -11.5706 1.00000
12 -11.3785 1.00000
13 -10.8709 1.00000
14 -10.8242 1.00000
15 -10.6722 1.00000
16 -10.4922 1.00000
17 -10.4279 1.00000
18 -10.2235 1.00000
19 -9.6553 1.00000
20 -8.2917 1.00000
21 -7.7463 1.00000
22 -7.5345 1.00000
23 -6.9028 1.00000
24 -6.8055 1.00000
25 -6.6946 1.00003
26 -6.6061 1.00039
27 -6.2277 0.99958
28 -1.6229 -0.00000
29 -0.5458 0.00000
30 -0.1821 0.00000
31 -0.1572 0.00000
32 0.0448 0.00000
33 0.1043 0.00000
34 0.1064 0.00000
35 0.2407 0.00000
36 0.2936 0.00000
37 0.2981 0.00000
38 0.3657 0.00000
39 0.4558 0.00000
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42 0.4795 0.00000
43 0.5013 0.00000
44 0.5193 0.00000
45 0.5593 0.00000
46 0.5918 0.00000
47 0.6568 0.00000
48 0.6717 0.00000
49 0.6873 0.00000
50 0.7109 0.00000
51 0.7491 0.00000
52 0.7908 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4530 1.00000
2 -24.8011 1.00000
3 -24.7605 1.00000
4 -18.7781 1.00000
5 -17.1333 1.00000
6 -16.7091 1.00000
7 -16.4187 1.00000
8 -14.1636 1.00000
9 -12.9128 1.00000
10 -11.8474 1.00000
11 -11.5706 1.00000
12 -11.3785 1.00000
13 -10.8709 1.00000
14 -10.8242 1.00000
15 -10.6722 1.00000
16 -10.4922 1.00000
17 -10.4279 1.00000
18 -10.2235 1.00000
19 -9.6553 1.00000
20 -8.2917 1.00000
21 -7.7463 1.00000
22 -7.5345 1.00000
23 -6.9028 1.00000
24 -6.8055 1.00000
25 -6.6946 1.00003
26 -6.6061 1.00039
27 -6.2277 0.99958
28 -1.6230 -0.00000
29 -0.5458 0.00000
30 -0.1821 0.00000
31 -0.1572 0.00000
32 0.0448 0.00000
33 0.1043 0.00000
34 0.1064 0.00000
35 0.2407 0.00000
36 0.2936 0.00000
37 0.2981 0.00000
38 0.3657 0.00000
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40 0.4595 0.00000
41 0.4667 0.00000
42 0.4795 0.00000
43 0.5013 0.00000
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45 0.5593 0.00000
46 0.5918 0.00000
47 0.6568 0.00000
48 0.6717 0.00000
49 0.6873 0.00000
50 0.7109 0.00000
51 0.7491 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
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.551 -5.953 -0.685 1.204 -0.121 0.293 -0.509 0.053
-5.953 3.256 0.501 -0.889 0.086 -0.198 0.345 -0.036
-0.685 0.501 5.201 0.604 0.021 -1.629 -0.308 -0.009
1.204 -0.889 0.604 5.394 0.250 -0.308 -1.686 -0.123
-0.121 0.086 0.021 0.250 5.541 -0.009 -0.123 -1.784
0.293 -0.198 -1.629 -0.308 -0.009 0.534 0.134 0.003
-0.509 0.345 -0.308 -1.686 -0.123 0.134 0.549 0.052
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total augmentation occupancy for first ion, spin component: 2
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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 1144.18731 2163.96016 1312.23452 -38.42612 -211.21153 -226.87939
Hartree 1718.65624 2756.06032 2063.45457 -47.44825 -185.28340 -191.08090
E(xc) -215.73603 -215.43766 -215.60791 0.22407 -0.02242 0.02223
Local -3421.56862 -5487.79875 -3949.57203 85.24740 398.72768 416.72093
n-local -88.27309 -93.64640 -95.50252 -2.29005 -1.56024 -1.81882
augment 13.67384 15.29431 15.68663 0.58029 0.21312 0.41256
Kinetic 844.99695 857.49690 865.16566 2.07625 -0.90635 2.59451
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1192588 -3.1269795 -3.1969232 -0.0364045 -0.0431441 -0.0288765
in kB -0.4164671 -0.4174980 -0.4268365 -0.0048605 -0.0057604 -0.0038554
external PRESSURE = -0.4202672 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
-----------------------------------------------------------------------------------------------
-.966E+01 -.332E+02 0.505E+02 0.964E+01 0.341E+02 -.527E+02 0.176E-01 -.882E+00 0.218E+01 0.749E-04 0.103E-02 -.965E-03
0.177E+02 -.473E+01 0.142E+03 -.183E+02 0.241E+01 -.139E+03 0.679E+00 0.237E+01 -.218E+01 0.321E-02 0.613E-02 0.207E-02
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0.822E+02 0.214E+03 -.734E+02 -.839E+02 -.219E+03 0.772E+02 0.174E+01 0.508E+01 -.378E+01 -.165E-02 -.255E-03 -.317E-02
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-----------------------------------------------------------------------------------------------
0.682E+01 0.875E+01 0.248E+02 -.853E-13 0.853E-13 -.114E-12 -.682E+01 -.876E+01 -.248E+02 0.524E-02 0.522E-03 -.108E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23743 10.44142 10.27106 -0.000597 -0.014231 0.036321
6.42361 11.40464 8.69051 0.018830 0.050501 0.022585
6.93480 12.64441 8.63124 -0.018650 -0.050794 0.017868
5.21014 7.94102 10.63716 -0.000226 -0.004005 0.005029
8.85827 9.74821 10.53946 -0.009504 0.002181 -0.003115
3.95730 11.58694 11.18962 0.008125 -0.002915 0.002873
6.09554 10.93713 7.75577 -0.012492 -0.020189 -0.027301
7.03024 13.19000 7.68819 0.004282 0.021129 -0.023695
7.28156 13.17125 9.52552 0.004284 0.004977 0.010331
6.06952 7.27083 10.80619 -0.007398 0.006008 0.008560
4.85044 8.30540 11.61459 0.006344 -0.004632 -0.007319
4.40506 7.36615 10.15537 0.012201 0.002009 0.005285
8.87969 8.64628 10.58855 -0.005249 0.006317 -0.014723
8.99263 10.06028 9.48929 0.005821 -0.001895 0.004063
9.69947 10.14045 11.13012 -0.008018 -0.001369 0.000716
3.28306 10.71335 11.16106 0.008015 0.008756 -0.006529
3.65651 12.23570 12.02517 -0.000971 -0.004922 -0.007393
3.84356 12.15065 10.24731 0.001341 0.004826 0.005489
5.57385 9.01364 9.76745 0.001681 -0.003723 -0.000457
7.64977 10.25645 11.09760 -0.002990 0.000067 -0.015638
5.30935 11.19115 11.40976 -0.004830 0.001905 -0.012951
-----------------------------------------------------------------------------------
total drift: 0.003243 -0.009591 0.003811
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5447383924 eV
energy without entropy= -116.5566899151 energy(sigma->0) = -116.54872223
d Force = 0.7034306E-05[-0.123E-05, 0.153E-04] d Energy = 0.9274647E-05-0.224E-05
d Force =-0.1904791E-01[-0.190E-01,-0.191E-01] d Ewald =-0.1904790E-01-0.120E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 272( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.9507499E-04 (-0.7046988E-03)
number of electron 53.9999985 magnetization -0.0000000
augmentation part 2.4832996 magnetization -0.0000000
free energy = -0.116544833034E+03 energy without entropy= -0.116556795154E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 272( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.5700379E-05 (-0.1185670E-04)
number of electron 53.9999985 magnetization 0.0000000
augmentation part 2.4833422 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4406
1.4406
free energy = -0.116544838735E+03 energy without entropy= -0.116556800964E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 272( 3) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1870992E-05 (-0.5438668E-06)
number of electron 53.9999985 magnetization 0.0000000
augmentation part 2.4833422 magnetization -0.0000002
free energy = -0.116544840606E+03 energy without entropy= -0.116556802565E+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 -93.7815 2 -58.4206 3 -58.8398 4 -59.5782 5 -59.5334
6 -59.5283 7 -41.8978 8 -42.0504 9 -42.0162 10 -41.8377
11 -41.8756 12 -41.8583 13 -41.7840 14 -41.8159 15 -41.7870
16 -41.7938 17 -41.7984 18 -41.7934 19 -80.3276 20 -80.2514
21 -80.2445
E-fermi : -6.0602 XC(G=0): -0.2573 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.8036 1.00000
3 -24.7629 1.00000
4 -18.7786 1.00000
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6 -16.7102 1.00000
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26 -6.6053 1.00040
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51 0.7487 0.00000
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spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.8036 1.00000
3 -24.7629 1.00000
4 -18.7786 1.00000
5 -17.1342 1.00000
6 -16.7102 1.00000
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48 0.6727 0.00000
49 0.6875 0.00000
50 0.7095 0.00000
51 0.7487 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
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27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
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pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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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 1144.35811 2164.22564 1312.08800 -38.58917 -211.21471 -226.95982
Hartree 1718.71089 2756.23793 2063.47375 -47.60537 -185.34306 -191.17561
E(xc) -215.74127 -215.44294 -215.61322 0.22391 -0.02237 0.02212
Local -3421.77325 -5488.21991 -3949.47005 85.57441 398.80636 416.89820
n-local -88.28348 -93.65565 -95.52212 -2.28910 -1.55737 -1.81502
augment 13.67418 15.29436 15.68883 0.58062 0.21270 0.41260
Kinetic 845.02631 857.51309 865.21453 2.07147 -0.91994 2.59311
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0843562 -3.1033422 -3.1961282 -0.0332351 -0.0383820 -0.0244138
in kB -0.4118071 -0.4143421 -0.4267303 -0.0044374 -0.0051246 -0.0032596
external PRESSURE = -0.4176265 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
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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
-----------------------------------------------------------------------------------------------
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0.802E+02 0.144E+03 0.207E+03 -.835E+02 -.143E+03 -.241E+03 0.330E+01 -.112E+01 0.341E+02 -.148E-02 -.939E-03 -.261E-02
-.144E+03 -.320E+02 -.207E+03 0.140E+03 0.428E+02 0.240E+03 0.447E+01 -.108E+02 -.329E+02 -.166E-02 -.185E-02 0.540E-02
0.251E+02 -.116E+03 -.229E+03 -.639E+01 0.121E+03 0.258E+03 -.187E+02 -.481E+01 -.296E+02 0.685E-02 -.318E-02 0.113E-02
-----------------------------------------------------------------------------------------------
0.682E+01 0.874E+01 0.247E+02 -.284E-13 -.142E-13 0.568E-13 -.683E+01 -.874E+01 -.247E+02 0.399E-02 -.915E-02 0.325E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23737 10.44123 10.27112 -0.002915 -0.002773 0.034593
6.42358 11.40466 8.69038 0.011472 0.037437 0.024533
6.93462 12.64424 8.63117 -0.011356 -0.032492 0.008075
5.21043 7.94117 10.63742 0.007490 -0.009639 0.003286
8.85807 9.74804 10.53940 -0.007683 -0.001487 -0.005276
3.95728 11.58705 11.18979 0.008160 0.006426 -0.002911
6.09509 10.93694 7.75573 -0.010346 -0.017528 -0.024775
7.03012 13.19011 7.68777 0.002745 0.014416 -0.012324
7.28161 13.17137 9.52540 0.002261 0.001183 0.006134
6.07006 7.27136 10.80701 -0.007716 0.006886 0.007501
4.85052 8.30536 11.61456 0.002849 -0.000786 -0.001476
4.40599 7.36574 10.15558 0.008243 0.000210 0.003416
8.87852 8.64608 10.58719 -0.003470 0.004799 -0.012957
8.99306 10.06077 9.48971 0.006745 0.000767 -0.001960
9.69929 10.13929 11.13054 -0.006423 -0.002339 0.002818
3.28317 10.71383 11.16017 0.001242 0.000623 -0.006165
3.65640 12.23514 12.02568 -0.002429 -0.003247 -0.004639
3.84387 12.15157 10.24795 -0.000187 0.006010 0.005089
5.57394 9.01362 9.76758 -0.000033 -0.006801 -0.002323
7.64984 10.25656 11.09721 -0.008112 0.002641 -0.008953
5.30898 11.19121 11.40962 0.009460 -0.004306 -0.011685
-----------------------------------------------------------------------------------
total drift: 0.002300 -0.011379 0.004827
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5448406056 eV
energy without entropy= -116.5568025651 energy(sigma->0) = -116.54882793
d Force = 0.9914754E-04[ 0.830E-04, 0.115E-03] d Energy = 0.1022132E-03-0.307E-05
d Force =-0.2897547E+00[-0.289E+00,-0.290E+00] d Ewald =-0.2897548E+00 0.485E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000102 1 .order -0.000099 -0.000115 -0.000083
(g-gl).g = 0.615E-03 g.g = 0.605E-03 gl.gl = 0.462E-03
g(Force) = 0.605E-03 g(Stress)= 0.000E+00 ortho =-0.973E-05
gamma = 1.33139
trial = 0.19464
opt step = 0.69491 (harmonic = 0.69491) maximal distance =0.00332608
next E = -116.544944 (d E = -0.00021)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 273( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4974099E-04 (-0.4648111E-02)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4839974 magnetization -0.0000000
free energy = -0.116544888476E+03 energy without entropy= -0.116556879208E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 273( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4237688E-04 (-0.7771605E-04)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4841006 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3618
1.3618
free energy = -0.116544930852E+03 energy without entropy= -0.116556922436E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 273( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1969534E-05 (-0.3249975E-05)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4841006 magnetization 0.0000001
free energy = -0.116544932822E+03 energy without entropy= -0.116556923722E+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 -93.7827 2 -58.4192 3 -58.8394 4 -59.5784 5 -59.5326
6 -59.5252 7 -41.8944 8 -42.0395 9 -42.0113 10 -41.8372
11 -41.8825 12 -41.8616 13 -41.7850 14 -41.8181 15 -41.7884
16 -41.7995 17 -41.7997 18 -41.7902 19 -80.3324 20 -80.2537
21 -80.2439
E-fermi : -6.0616 XC(G=0): -0.2582 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4609 1.00000
2 -24.8104 1.00000
3 -24.7691 1.00000
4 -18.7782 1.00000
5 -17.1368 1.00000
6 -16.7136 1.00000
7 -16.4202 1.00000
8 -14.1572 1.00000
9 -12.9167 1.00000
10 -11.8537 1.00000
11 -11.5776 1.00000
12 -11.3757 1.00000
13 -10.8729 1.00000
14 -10.8271 1.00000
15 -10.6773 1.00000
16 -10.4953 1.00000
17 -10.4321 1.00000
18 -10.2291 1.00000
19 -9.6580 1.00000
20 -8.2851 1.00000
21 -7.7482 1.00000
22 -7.5344 1.00000
23 -6.9038 1.00000
24 -6.8036 1.00000
25 -6.6941 1.00004
26 -6.6032 1.00044
27 -6.2296 0.99953
28 -1.6163 -0.00000
29 -0.5458 0.00000
30 -0.1796 0.00000
31 -0.1569 0.00000
32 0.0452 0.00000
33 0.1019 0.00000
34 0.1065 0.00000
35 0.2410 0.00000
36 0.2920 0.00000
37 0.2989 0.00000
38 0.3652 0.00000
39 0.4580 0.00000
40 0.4601 0.00000
41 0.4659 0.00000
42 0.4803 0.00000
43 0.5017 0.00000
44 0.5173 0.00000
45 0.5507 0.00000
46 0.5901 0.00000
47 0.6545 0.00000
48 0.6718 0.00000
49 0.6893 0.00000
50 0.7071 0.00000
51 0.7461 0.00000
52 0.7917 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4609 1.00000
2 -24.8104 1.00000
3 -24.7691 1.00000
4 -18.7782 1.00000
5 -17.1368 1.00000
6 -16.7136 1.00000
7 -16.4202 1.00000
8 -14.1572 1.00000
9 -12.9167 1.00000
10 -11.8537 1.00000
11 -11.5776 1.00000
12 -11.3757 1.00000
13 -10.8729 1.00000
14 -10.8271 1.00000
15 -10.6773 1.00000
16 -10.4953 1.00000
17 -10.4321 1.00000
18 -10.2291 1.00000
19 -9.6580 1.00000
20 -8.2851 1.00000
21 -7.7482 1.00000
22 -7.5344 1.00000
23 -6.9038 1.00000
24 -6.8036 1.00000
25 -6.6941 1.00004
26 -6.6032 1.00044
27 -6.2296 0.99953
28 -1.6163 -0.00000
29 -0.5458 0.00000
30 -0.1797 0.00000
31 -0.1569 0.00000
32 0.0452 0.00000
33 0.1019 0.00000
34 0.1065 0.00000
35 0.2410 0.00000
36 0.2920 0.00000
37 0.2989 0.00000
38 0.3652 0.00000
39 0.4580 0.00000
40 0.4601 0.00000
41 0.4659 0.00000
42 0.4803 0.00000
43 0.5017 0.00000
44 0.5173 0.00000
45 0.5507 0.00000
46 0.5901 0.00000
47 0.6545 0.00000
48 0.6718 0.00000
49 0.6893 0.00000
50 0.7071 0.00000
51 0.7461 0.00000
52 0.7917 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.163 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.557 -5.957 -0.696 1.201 -0.117 0.298 -0.507 0.052
-5.957 3.258 0.507 -0.887 0.084 -0.201 0.344 -0.035
-0.696 0.507 5.207 0.608 0.024 -1.631 -0.309 -0.010
1.201 -0.887 0.608 5.386 0.255 -0.309 -1.684 -0.125
-0.117 0.084 0.024 0.255 5.549 -0.010 -0.125 -1.787
0.298 -0.201 -1.631 -0.309 -0.010 0.535 0.135 0.003
-0.507 0.344 -0.309 -1.684 -0.125 0.135 0.548 0.053
0.052 -0.035 -0.010 -0.125 -1.787 0.003 0.053 0.602
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
------------------------ 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 1144.79561 2164.90669 1311.71178 -39.00834 -211.22288 -227.16629
Hartree 1718.84686 2756.68398 2063.52118 -48.01300 -185.49201 -191.41574
E(xc) -215.75437 -215.45608 -215.62655 0.22353 -0.02221 0.02186
Local -3422.29615 -5489.28716 -3949.20878 86.42158 399.00386 417.34919
n-local -88.30913 -93.67300 -95.56762 -2.28314 -1.55173 -1.80672
augment 13.67558 15.29457 15.69457 0.58124 0.21163 0.41264
Kinetic 845.09793 857.55297 865.33149 2.05884 -0.95665 2.58776
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9995100 -3.0338664 -3.1997761 -0.0192881 -0.0299710 -0.0173054
in kB -0.4004789 -0.4050660 -0.4272174 -0.0025753 -0.0040016 -0.0023105
external PRESSURE = -0.4109208 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
-----------------------------------------------------------------------------------------------
-.955E+01 -.333E+02 0.503E+02 0.954E+01 0.342E+02 -.525E+02 0.123E-02 -.820E+00 0.220E+01 0.560E-03 -.155E-02 0.339E-02
0.177E+02 -.459E+01 0.142E+03 -.184E+02 0.223E+01 -.139E+03 0.661E+00 0.236E+01 -.218E+01 -.241E-03 -.618E-02 0.335E-02
-.650E+02 -.184E+03 0.891E+02 0.652E+02 0.184E+03 -.893E+02 -.149E+00 -.406E+00 0.127E+00 0.199E-02 0.330E-04 0.285E-02
0.822E+02 0.214E+03 -.735E+02 -.839E+02 -.219E+03 0.773E+02 0.176E+01 0.507E+01 -.379E+01 -.411E-02 -.720E-03 -.392E-02
-.232E+03 0.701E+02 0.235E+02 0.238E+03 -.724E+02 -.258E+02 -.582E+01 0.230E+01 0.234E+01 -.540E-03 0.323E-02 0.501E-02
0.221E+03 -.973E+02 -.349E+02 -.227E+03 0.993E+02 0.342E+02 0.627E+01 -.200E+01 0.728E+00 0.392E-02 -.509E-02 -.357E-03
0.191E+02 0.183E+02 0.808E+02 -.208E+02 -.207E+02 -.856E+02 0.169E+01 0.241E+01 0.476E+01 0.446E-03 -.643E-03 0.727E-03
-.122E+02 -.495E+02 0.626E+02 0.127E+02 0.523E+02 -.675E+02 -.488E+00 -.281E+01 0.489E+01 0.403E-03 -.203E-04 0.602E-03
-.304E+02 -.618E+02 -.308E+02 0.322E+02 0.645E+02 0.355E+02 -.180E+01 -.274E+01 -.465E+01 0.205E-03 -.323E-03 0.821E-03
-.377E+02 0.734E+02 -.180E+02 0.420E+02 -.768E+02 0.189E+02 -.433E+01 0.340E+01 -.871E+00 -.114E-02 -.630E-03 -.141E-02
0.371E+02 0.193E+02 -.701E+02 -.390E+02 -.175E+02 0.751E+02 0.184E+01 -.179E+01 -.498E+01 -.543E-03 0.125E-03 -.281E-03
0.591E+02 0.618E+02 0.221E+02 -.632E+02 -.648E+02 -.246E+02 0.412E+01 0.297E+01 0.247E+01 -.937E-03 0.906E-03 -.277E-03
-.382E+02 0.752E+02 -.227E+01 0.383E+02 -.808E+02 0.249E+01 -.121E+00 0.556E+01 -.230E+00 0.116E-02 0.543E-03 0.207E-02
-.503E+02 -.637E+01 0.639E+02 0.510E+02 0.796E+01 -.692E+02 -.748E+00 -.159E+01 0.530E+01 -.629E-03 -.386E-03 0.201E-03
-.802E+02 -.150E+02 -.349E+02 0.846E+02 0.170E+02 0.380E+02 -.433E+01 -.200E+01 -.304E+01 -.582E-03 0.154E-02 -.468E-03
0.765E+02 0.341E+02 -.732E+01 -.799E+02 -.385E+02 0.715E+01 0.343E+01 0.438E+01 0.157E+00 0.501E-03 -.171E-02 0.832E-03
0.450E+02 -.511E+02 -.565E+02 -.466E+02 0.544E+02 0.609E+02 0.155E+01 -.333E+01 -.431E+01 0.591E-03 0.218E-03 -.148E-03
0.442E+02 -.512E+02 0.472E+02 -.448E+02 0.540E+02 -.519E+02 0.601E+00 -.288E+01 0.472E+01 0.482E-04 -.198E-02 -.929E-03
0.803E+02 0.144E+03 0.207E+03 -.836E+02 -.143E+03 -.241E+03 0.331E+01 -.111E+01 0.341E+02 -.439E-02 -.342E-02 -.423E-02
-.144E+03 -.323E+02 -.207E+03 0.140E+03 0.431E+02 0.240E+03 0.446E+01 -.108E+02 -.328E+02 -.374E-02 -.553E-02 0.177E-01
0.249E+02 -.116E+03 -.229E+03 -.614E+01 0.120E+03 0.258E+03 -.187E+02 -.481E+01 -.296E+02 0.187E-01 -.941E-02 0.665E-02
-----------------------------------------------------------------------------------------------
0.683E+01 0.871E+01 0.246E+02 0.426E-13 -.711E-13 0.568E-13 -.683E+01 -.869E+01 -.247E+02 0.117E-01 -.310E-01 0.321E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23722 10.44072 10.27127 -0.008012 0.029426 0.027707
6.42352 11.40469 8.69005 -0.008168 -0.000750 0.029316
6.93417 12.64380 8.63097 0.009276 0.020291 -0.016336
5.21115 7.94156 10.63808 0.027535 -0.025675 -0.002233
8.85755 9.74761 10.53923 -0.003278 -0.010001 -0.009250
3.95724 11.58733 11.19025 0.008429 0.029355 -0.018591
6.09391 10.93644 7.75564 -0.004640 -0.010560 -0.017255
7.02981 13.19038 7.68670 -0.001497 -0.002987 0.017324
7.28172 13.17169 9.52511 -0.002944 -0.008337 -0.004326
6.07142 7.27272 10.80912 -0.008795 0.008398 0.004500
4.85074 8.30526 11.61448 -0.006766 0.009072 0.013858
4.40838 7.36469 10.15611 -0.002782 -0.004884 -0.001665
8.87549 8.64558 10.58367 0.001363 0.000520 -0.007837
8.99416 10.06203 9.49077 0.008858 0.007285 -0.017864
9.69882 10.13630 11.13163 -0.002182 -0.004134 0.008417
3.28344 10.71509 11.15791 -0.016797 -0.021151 -0.005063
3.65612 12.23372 12.02701 -0.006720 0.001630 0.002881
3.84467 12.15393 10.24959 -0.004533 0.008872 0.003385
5.57418 9.01359 9.76791 -0.004685 -0.014241 -0.007381
7.65005 10.25684 11.09623 -0.022460 0.009547 0.009853
5.30806 11.19138 11.40925 0.048799 -0.021675 -0.009440
-----------------------------------------------------------------------------------
total drift: 0.005387 -0.011199 0.005730
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5449328220 eV
energy without entropy= -116.5569237215 energy(sigma->0) = -116.54892979
d Force = 0.9374291E-04[-0.258E-04, 0.213E-03] d Energy = 0.9221641E-04 0.153E-05
d Force =-0.7423219E+00[-0.741E+00,-0.744E+00] d Ewald =-0.7423227E+00 0.813E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 274( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1028014E-03 (-0.1247137E-02)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4841892 magnetization -0.0000003
free energy = -0.116545033654E+03 energy without entropy= -0.116557029049E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 274( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.9692960E-05 (-0.1932642E-04)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4842431 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3176
1.3176
free energy = -0.116545043347E+03 energy without entropy= -0.116557037563E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 274( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5588076E-06 (-0.1112744E-05)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4842431 magnetization 0.0000001
free energy = -0.116545043906E+03 energy without entropy= -0.116557037993E+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 -93.7817 2 -58.4188 3 -58.8378 4 -59.5777 5 -59.5334
6 -59.5267 7 -41.8874 8 -42.0378 9 -42.0090 10 -41.8415
11 -41.8814 12 -41.8631 13 -41.7867 14 -41.8182 15 -41.7889
16 -41.7979 17 -41.8003 18 -41.7928 19 -80.3312 20 -80.2551
21 -80.2463
E-fermi : -6.0630 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 -25.4627 1.00000
2 -24.8111 1.00000
3 -24.7712 1.00000
4 -18.7756 1.00000
5 -17.1389 1.00000
6 -16.7145 1.00000
7 -16.4226 1.00000
8 -14.1548 1.00000
9 -12.9169 1.00000
10 -11.8544 1.00000
11 -11.5795 1.00000
12 -11.3746 1.00000
13 -10.8736 1.00000
14 -10.8276 1.00000
15 -10.6787 1.00000
16 -10.4962 1.00000
17 -10.4327 1.00000
18 -10.2311 1.00000
19 -9.6554 1.00000
20 -8.2849 1.00000
21 -7.7488 1.00000
22 -7.5353 1.00000
23 -6.9029 1.00000
24 -6.8043 1.00000
25 -6.6945 1.00004
26 -6.6044 1.00044
27 -6.2310 0.99952
28 -1.6146 -0.00000
29 -0.5455 0.00000
30 -0.1783 0.00000
31 -0.1552 0.00000
32 0.0470 0.00000
33 0.1011 0.00000
34 0.1056 0.00000
35 0.2398 0.00000
36 0.2898 0.00000
37 0.3016 0.00000
38 0.3669 0.00000
39 0.4568 0.00000
40 0.4597 0.00000
41 0.4673 0.00000
42 0.4799 0.00000
43 0.5030 0.00000
44 0.5159 0.00000
45 0.5485 0.00000
46 0.5906 0.00000
47 0.6481 0.00000
48 0.6712 0.00000
49 0.6941 0.00000
50 0.7063 0.00000
51 0.7433 0.00000
52 0.7933 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4627 1.00000
2 -24.8111 1.00000
3 -24.7712 1.00000
4 -18.7756 1.00000
5 -17.1389 1.00000
6 -16.7145 1.00000
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8 -14.1548 1.00000
9 -12.9169 1.00000
10 -11.8544 1.00000
11 -11.5795 1.00000
12 -11.3746 1.00000
13 -10.8736 1.00000
14 -10.8276 1.00000
15 -10.6787 1.00000
16 -10.4962 1.00000
17 -10.4327 1.00000
18 -10.2311 1.00000
19 -9.6554 1.00000
20 -8.2849 1.00000
21 -7.7488 1.00000
22 -7.5353 1.00000
23 -6.9029 1.00000
24 -6.8043 1.00000
25 -6.6945 1.00004
26 -6.6044 1.00044
27 -6.2310 0.99952
28 -1.6146 -0.00000
29 -0.5455 0.00000
30 -0.1782 0.00000
31 -0.1552 0.00000
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34 0.1056 0.00000
35 0.2398 0.00000
36 0.2898 0.00000
37 0.3016 0.00000
38 0.3669 0.00000
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40 0.4597 0.00000
41 0.4673 0.00000
42 0.4798 0.00000
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45 0.5485 0.00000
46 0.5905 0.00000
47 0.6481 0.00000
48 0.6712 0.00000
49 0.6941 0.00000
50 0.7063 0.00000
51 0.7433 0.00000
52 0.7933 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.566 -5.962 -0.692 1.209 -0.116 0.296 -0.510 0.051
-5.962 3.262 0.504 -0.892 0.083 -0.200 0.345 -0.034
-0.692 0.504 5.208 0.610 0.021 -1.631 -0.310 -0.009
1.209 -0.892 0.610 5.389 0.254 -0.310 -1.685 -0.124
-0.116 0.083 0.021 0.254 5.555 -0.009 -0.124 -1.789
0.296 -0.200 -1.631 -0.310 -0.009 0.535 0.135 0.003
-0.510 0.345 -0.310 -1.685 -0.124 0.135 0.549 0.053
0.051 -0.034 -0.009 -0.124 -1.789 0.003 0.053 0.603
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1144.74946 2165.25965 1311.67864 -39.44895 -211.30979 -227.29313
Hartree 1718.77595 2757.00032 2063.56135 -48.22688 -185.57692 -191.48317
E(xc) -215.75802 -215.45854 -215.62951 0.22372 -0.02250 0.02209
Local -3422.17878 -5489.94004 -3949.23039 87.04393 399.16766 417.53809
n-local -88.30078 -93.67509 -95.56757 -2.29408 -1.54317 -1.81064
augment 13.67697 15.29449 15.69622 0.58335 0.21139 0.41294
Kinetic 845.11217 857.55508 865.35434 2.08124 -0.96526 2.58850
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9788696 -3.0199883 -3.1927763 -0.0376678 -0.0385887 -0.0253242
in kB -0.3977231 -0.4032131 -0.4262828 -0.0050292 -0.0051522 -0.0033812
external PRESSURE = -0.4090730 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
-----------------------------------------------------------------------------------------------
-.950E+01 -.333E+02 0.504E+02 0.949E+01 0.341E+02 -.526E+02 -.178E-03 -.836E+00 0.217E+01 -.323E-03 -.654E-03 0.322E-02
0.177E+02 -.459E+01 0.142E+03 -.184E+02 0.222E+01 -.140E+03 0.656E+00 0.235E+01 -.219E+01 0.608E-03 0.185E-03 0.444E-03
-.650E+02 -.184E+03 0.892E+02 0.652E+02 0.184E+03 -.893E+02 -.148E+00 -.406E+00 0.131E+00 0.849E-03 0.801E-03 0.235E-02
0.821E+02 0.214E+03 -.735E+02 -.839E+02 -.219E+03 0.773E+02 0.175E+01 0.507E+01 -.378E+01 -.333E-02 0.608E-03 -.499E-03
-.232E+03 0.702E+02 0.234E+02 0.238E+03 -.725E+02 -.258E+02 -.582E+01 0.230E+01 0.234E+01 0.104E-02 0.175E-02 0.338E-02
0.221E+03 -.973E+02 -.350E+02 -.227E+03 0.993E+02 0.342E+02 0.627E+01 -.201E+01 0.731E+00 0.115E-02 -.287E-02 0.148E-02
0.191E+02 0.183E+02 0.808E+02 -.208E+02 -.207E+02 -.855E+02 0.169E+01 0.241E+01 0.475E+01 0.236E-03 0.443E-04 0.142E-03
-.122E+02 -.495E+02 0.626E+02 0.127E+02 0.523E+02 -.675E+02 -.487E+00 -.281E+01 0.489E+01 0.202E-03 0.192E-03 0.408E-03
-.304E+02 -.618E+02 -.308E+02 0.322E+02 0.645E+02 0.355E+02 -.180E+01 -.274E+01 -.465E+01 -.544E-04 -.853E-04 0.488E-03
-.377E+02 0.734E+02 -.181E+02 0.420E+02 -.768E+02 0.190E+02 -.433E+01 0.340E+01 -.877E+00 -.964E-04 -.692E-03 -.461E-03
0.372E+02 0.193E+02 -.701E+02 -.390E+02 -.175E+02 0.751E+02 0.184E+01 -.179E+01 -.497E+01 -.340E-03 0.230E-03 0.291E-04
0.591E+02 0.619E+02 0.221E+02 -.632E+02 -.649E+02 -.246E+02 0.412E+01 0.297E+01 0.247E+01 -.785E-03 0.418E-03 -.467E-04
-.382E+02 0.752E+02 -.217E+01 0.383E+02 -.808E+02 0.238E+01 -.115E+00 0.556E+01 -.221E+00 0.880E-03 0.128E-03 0.135E-02
-.503E+02 -.643E+01 0.639E+02 0.511E+02 0.803E+01 -.692E+02 -.753E+00 -.159E+01 0.530E+01 0.446E-05 -.297E-03 0.444E-03
-.802E+02 -.149E+02 -.350E+02 0.846E+02 0.169E+02 0.380E+02 -.433E+01 -.199E+01 -.305E+01 -.161E-03 0.768E-03 -.173E-03
0.765E+02 0.341E+02 -.724E+01 -.799E+02 -.385E+02 0.708E+01 0.343E+01 0.438E+01 0.163E+00 0.335E-03 -.207E-03 0.738E-03
0.450E+02 -.510E+02 -.566E+02 -.466E+02 0.543E+02 0.609E+02 0.155E+01 -.333E+01 -.431E+01 0.245E-03 0.698E-04 -.747E-04
0.442E+02 -.512E+02 0.472E+02 -.448E+02 0.541E+02 -.519E+02 0.600E+00 -.289E+01 0.473E+01 -.243E-03 -.872E-03 -.264E-03
0.803E+02 0.144E+03 0.207E+03 -.836E+02 -.143E+03 -.241E+03 0.332E+01 -.111E+01 0.341E+02 0.413E-03 0.296E-02 0.209E-02
-.144E+03 -.324E+02 -.207E+03 0.140E+03 0.432E+02 0.240E+03 0.444E+01 -.109E+02 -.328E+02 0.337E-02 -.419E-02 0.916E-02
0.251E+02 -.116E+03 -.229E+03 -.630E+01 0.120E+03 0.258E+03 -.187E+02 -.480E+01 -.296E+02 -.307E-02 0.415E-02 0.945E-02
-----------------------------------------------------------------------------------------------
0.685E+01 0.872E+01 0.247E+02 0.000E+00 0.995E-13 0.568E-13 -.685E+01 -.873E+01 -.247E+02 0.923E-03 0.244E-02 0.337E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23705 10.44079 10.27165 -0.006021 0.023493 0.003437
6.42339 11.40469 8.69022 -0.015882 -0.010030 0.011835
6.93404 12.64381 8.63069 0.010877 0.022706 -0.012827
5.21182 7.94146 10.63839 0.015350 -0.016669 0.001793
8.85725 9.74728 10.53905 -0.002061 -0.004601 -0.009938
3.95731 11.58780 11.19028 0.007462 0.016392 -0.013224
6.09327 10.93608 7.75540 0.002003 -0.001916 0.000299
7.02963 13.19048 7.68636 -0.002146 -0.005838 0.020363
7.28175 13.17175 9.52491 -0.003966 -0.009991 -0.008358
6.07201 7.27350 10.81023 0.002645 0.000273 0.005061
4.85077 8.30531 11.61459 -0.006979 0.008471 0.012448
4.40956 7.36411 10.15635 -0.004175 -0.007402 -0.001825
8.87398 8.64533 10.58181 0.002396 -0.004394 -0.005237
8.99482 10.06275 9.49111 0.008331 0.009340 -0.020800
9.69856 10.13475 11.13227 -0.003440 -0.006633 0.008652
3.28339 10.71548 11.15671 -0.014221 -0.017926 -0.004614
3.65591 12.23301 12.02772 -0.005680 0.003849 0.005652
3.84503 12.15523 10.25045 -0.004451 0.014264 -0.004339
5.57424 9.01341 9.76799 -0.000563 -0.008335 -0.006375
7.64990 10.25709 11.09585 -0.013001 0.006670 0.014995
5.30813 11.19123 11.40896 0.033522 -0.011725 0.003003
-----------------------------------------------------------------------------------
total drift: 0.003235 -0.011631 0.003087
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5450439057 eV
energy without entropy= -116.5570379935 energy(sigma->0) = -116.54904193
d Force = 0.1070415E-03[ 0.814E-04, 0.133E-03] d Energy = 0.1110836E-03-0.404E-05
d Force =-0.2736514E+00[-0.273E+00,-0.274E+00] d Ewald =-0.2736514E+00 0.482E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000111 1 .order -0.000107 -0.000133 -0.000081
(g-gl).g = 0.662E-03 g.g = 0.631E-03 gl.gl = 0.605E-03
g(Force) = 0.631E-03 g(Stress)= 0.000E+00 ortho =-0.517E-04
gamma = 1.09435
trial = 0.23080
opt step = 0.59710 (harmonic = 0.59710) maximal distance =0.00334492
next E = -116.545104 (d E = -0.00017)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 275( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3549218E-04 (-0.3169038E-02)
number of electron 53.9999986 magnetization 0.0000000
augmentation part 2.4843450 magnetization 0.0000002
free energy = -0.116545078839E+03 energy without entropy= -0.116557080338E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 275( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2528854E-04 (-0.4729749E-04)
number of electron 53.9999986 magnetization 0.0000001
augmentation part 2.4844430 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3782
1.3782
free energy = -0.116545104128E+03 energy without entropy= -0.116557102401E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 275( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9779969E-06 (-0.2315463E-05)
number of electron 53.9999986 magnetization 0.0000001
augmentation part 2.4844430 magnetization -0.0000001
free energy = -0.116545105106E+03 energy without entropy= -0.116557102439E+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 -93.7796 2 -58.4178 3 -58.8361 4 -59.5755 5 -59.5337
6 -59.5288 7 -41.8768 8 -42.0356 9 -42.0050 10 -41.8478
11 -41.8795 12 -41.8628 13 -41.7900 14 -41.8186 15 -41.7888
16 -41.7969 17 -41.8039 18 -41.7988 19 -80.3287 20 -80.2567
21 -80.2509
E-fermi : -6.0648 XC(G=0): -0.2573 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4651 1.00000
2 -24.8113 1.00000
3 -24.7746 1.00000
4 -18.7720 1.00000
5 -17.1418 1.00000
6 -16.7151 1.00000
7 -16.4263 1.00000
8 -14.1508 1.00000
9 -12.9171 1.00000
10 -11.8549 1.00000
11 -11.5822 1.00000
12 -11.3727 1.00000
13 -10.8743 1.00000
14 -10.8277 1.00000
15 -10.6807 1.00000
16 -10.4968 1.00000
17 -10.4336 1.00000
18 -10.2341 1.00000
19 -9.6512 1.00000
20 -8.2843 1.00000
21 -7.7489 1.00000
22 -7.5363 1.00000
23 -6.9016 1.00000
24 -6.8049 1.00000
25 -6.6943 1.00004
26 -6.6060 1.00044
27 -6.2327 0.99952
28 -1.6119 -0.00000
29 -0.5458 0.00000
30 -0.1789 0.00000
31 -0.1550 0.00000
32 0.0482 0.00000
33 0.1002 0.00000
34 0.1049 0.00000
35 0.2373 0.00000
36 0.2927 0.00000
37 0.3048 0.00000
38 0.3680 0.00000
39 0.4541 0.00000
40 0.4598 0.00000
41 0.4676 0.00000
42 0.4795 0.00000
43 0.5041 0.00000
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45 0.5527 0.00000
46 0.5941 0.00000
47 0.6458 0.00000
48 0.6739 0.00000
49 0.6968 0.00000
50 0.7094 0.00000
51 0.7438 0.00000
52 0.7973 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4651 1.00000
2 -24.8113 1.00000
3 -24.7746 1.00000
4 -18.7720 1.00000
5 -17.1418 1.00000
6 -16.7151 1.00000
7 -16.4263 1.00000
8 -14.1508 1.00000
9 -12.9171 1.00000
10 -11.8549 1.00000
11 -11.5822 1.00000
12 -11.3727 1.00000
13 -10.8743 1.00000
14 -10.8277 1.00000
15 -10.6807 1.00000
16 -10.4968 1.00000
17 -10.4336 1.00000
18 -10.2341 1.00000
19 -9.6512 1.00000
20 -8.2843 1.00000
21 -7.7489 1.00000
22 -7.5363 1.00000
23 -6.9016 1.00000
24 -6.8049 1.00000
25 -6.6943 1.00004
26 -6.6060 1.00044
27 -6.2327 0.99952
28 -1.6119 -0.00000
29 -0.5458 0.00000
30 -0.1789 0.00000
31 -0.1550 0.00000
32 0.0482 0.00000
33 0.1002 0.00000
34 0.1049 0.00000
35 0.2373 0.00000
36 0.2927 0.00000
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47 0.6458 0.00000
48 0.6739 0.00000
49 0.6968 0.00000
50 0.7094 0.00000
51 0.7438 0.00000
52 0.7973 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.582 -5.972 -0.684 1.220 -0.114 0.293 -0.515 0.050
-5.972 3.267 0.499 -0.899 0.082 -0.198 0.348 -0.034
-0.684 0.499 5.209 0.614 0.015 -1.632 -0.312 -0.007
1.220 -0.899 0.614 5.395 0.251 -0.311 -1.687 -0.123
-0.114 0.082 0.015 0.251 5.567 -0.007 -0.123 -1.794
0.293 -0.198 -1.632 -0.311 -0.007 0.535 0.136 0.002
-0.515 0.348 -0.312 -1.687 -0.123 0.136 0.549 0.052
0.050 -0.034 -0.007 -0.123 -1.794 0.002 0.052 0.604
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
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-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
------------------------ 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 1144.67509 2165.81876 1311.62603 -40.14759 -211.44772 -227.49415
Hartree 1718.64744 2757.49891 2063.61311 -48.57142 -185.71578 -191.59318
E(xc) -215.76302 -215.46175 -215.63353 0.22397 -0.02294 0.02245
Local -3421.97458 -5490.97846 -3949.25109 88.03140 399.43087 417.83869
n-local -88.28861 -93.67928 -95.56957 -2.31174 -1.53060 -1.81603
augment 13.67923 15.29428 15.69911 0.58669 0.21099 0.41337
Kinetic 845.13307 857.55345 865.39031 2.11634 -0.97893 2.58978
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9472276 -3.0099424 -3.1814857 -0.0723645 -0.0541026 -0.0390784
in kB -0.3934984 -0.4018718 -0.4247754 -0.0096617 -0.0072235 -0.0052175
external PRESSURE = -0.4067152 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
-----------------------------------------------------------------------------------------------
-.942E+01 -.332E+02 0.505E+02 0.942E+01 0.341E+02 -.526E+02 -.307E-02 -.861E+00 0.212E+01 -.717E-03 -.181E-03 0.422E-02
0.177E+02 -.458E+01 0.142E+03 -.184E+02 0.220E+01 -.140E+03 0.649E+00 0.235E+01 -.222E+01 0.651E-03 0.871E-03 0.104E-02
-.650E+02 -.184E+03 0.892E+02 0.652E+02 0.184E+03 -.894E+02 -.145E+00 -.403E+00 0.137E+00 0.128E-02 0.231E-02 0.353E-02
0.821E+02 0.214E+03 -.736E+02 -.838E+02 -.219E+03 0.774E+02 0.174E+01 0.508E+01 -.378E+01 -.477E-02 0.134E-02 -.130E-02
-.232E+03 0.702E+02 0.234E+02 0.238E+03 -.726E+02 -.257E+02 -.582E+01 0.231E+01 0.234E+01 0.248E-02 0.268E-02 0.488E-02
0.220E+03 -.974E+02 -.351E+02 -.227E+03 0.994E+02 0.343E+02 0.627E+01 -.203E+01 0.735E+00 -.470E-03 -.283E-02 0.182E-02
0.191E+02 0.183E+02 0.807E+02 -.208E+02 -.207E+02 -.854E+02 0.169E+01 0.240E+01 0.474E+01 0.322E-03 0.250E-03 0.167E-03
-.122E+02 -.494E+02 0.626E+02 0.127E+02 0.522E+02 -.675E+02 -.487E+00 -.281E+01 0.488E+01 0.272E-03 0.384E-03 0.655E-03
-.304E+02 -.618E+02 -.308E+02 0.322E+02 0.645E+02 0.354E+02 -.180E+01 -.274E+01 -.465E+01 -.180E-03 -.156E-04 0.687E-03
-.378E+02 0.734E+02 -.182E+02 0.421E+02 -.768E+02 0.191E+02 -.434E+01 0.340E+01 -.887E+00 -.169E-03 -.995E-03 -.760E-03
0.372E+02 0.193E+02 -.701E+02 -.391E+02 -.175E+02 0.751E+02 0.184E+01 -.179E+01 -.497E+01 -.609E-03 0.463E-03 0.221E-04
0.590E+02 0.619E+02 0.221E+02 -.631E+02 -.649E+02 -.246E+02 0.412E+01 0.298E+01 0.248E+01 -.115E-02 0.714E-03 -.500E-04
-.381E+02 0.753E+02 -.201E+01 0.382E+02 -.809E+02 0.221E+01 -.105E+00 0.557E+01 -.206E+00 0.154E-02 0.205E-03 0.202E-02
-.504E+02 -.653E+01 0.638E+02 0.512E+02 0.814E+01 -.692E+02 -.761E+00 -.160E+01 0.530E+01 0.142E-03 -.357E-03 0.603E-03
-.802E+02 -.148E+02 -.351E+02 0.846E+02 0.168E+02 0.381E+02 -.432E+01 -.198E+01 -.305E+01 -.986E-04 0.115E-02 -.308E-03
0.765E+02 0.341E+02 -.713E+01 -.799E+02 -.385E+02 0.695E+01 0.343E+01 0.437E+01 0.173E+00 0.264E-03 0.102E-03 0.113E-02
0.451E+02 -.509E+02 -.567E+02 -.466E+02 0.542E+02 0.610E+02 0.156E+01 -.332E+01 -.432E+01 0.123E-03 0.238E-03 -.232E-03
0.441E+02 -.513E+02 0.471E+02 -.447E+02 0.543E+02 -.519E+02 0.599E+00 -.290E+01 0.473E+01 -.593E-03 -.116E-02 -.308E-03
0.804E+02 0.144E+03 0.207E+03 -.837E+02 -.143E+03 -.241E+03 0.333E+01 -.112E+01 0.341E+02 0.126E-05 0.480E-02 0.331E-02
-.145E+03 -.325E+02 -.207E+03 0.140E+03 0.434E+02 0.240E+03 0.441E+01 -.109E+02 -.328E+02 0.492E-02 -.587E-02 0.142E-01
0.253E+02 -.116E+03 -.229E+03 -.655E+01 0.120E+03 0.258E+03 -.187E+02 -.479E+01 -.296E+02 -.493E-02 0.785E-02 0.143E-01
-----------------------------------------------------------------------------------------------
0.686E+01 0.877E+01 0.246E+02 0.284E-13 -.284E-13 -.568E-13 -.686E+01 -.879E+01 -.247E+02 -.168E-02 0.120E-01 0.497E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23679 10.44091 10.27226 -0.002880 0.011482 -0.034878
6.42320 11.40470 8.69047 -0.027832 -0.023042 -0.016948
6.93385 12.64381 8.63024 0.013145 0.026068 -0.007535
5.21289 7.94132 10.63888 -0.004572 -0.002596 0.007373
8.85677 9.74675 10.53875 -0.002427 0.004064 -0.009021
3.95743 11.58855 11.19032 0.007577 -0.003994 -0.004456
6.09225 10.93549 7.75502 0.012453 0.011855 0.027843
7.02935 13.19065 7.68581 -0.003167 -0.009880 0.024353
7.28179 13.17186 9.52460 -0.005643 -0.012431 -0.014611
6.07295 7.27473 10.81200 0.021085 -0.013205 0.005673
4.85082 8.30539 11.61477 -0.007338 0.007458 0.009484
4.41143 7.36319 10.15675 -0.007252 -0.011465 -0.002518
8.87159 8.64494 10.57886 0.003976 -0.011576 -0.001197
8.99586 10.06389 9.49164 0.007097 0.012116 -0.024838
9.69815 10.13229 11.13329 -0.005822 -0.010577 0.008750
3.28331 10.71611 11.15481 -0.009284 -0.011700 -0.004227
3.65556 12.23190 12.02883 -0.003677 0.006527 0.008895
3.84559 12.15728 10.25183 -0.004457 0.022491 -0.016108
5.57434 9.01313 9.76812 0.005818 0.001140 -0.005210
7.64966 10.25748 11.09523 0.001594 0.003515 0.026007
5.30825 11.19098 11.40850 0.011603 0.003749 0.023168
-----------------------------------------------------------------------------------
total drift: 0.004823 -0.010957 0.004135
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5451051056 eV
energy without entropy= -116.5571024387 energy(sigma->0) = -116.54910422
d Force = 0.6278317E-04[-0.362E-05, 0.129E-03] d Energy = 0.6119990E-04 0.158E-05
d Force =-0.4320969E+00[-0.431E+00,-0.433E+00] d Ewald =-0.4320971E+00 0.230E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 276( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1161369E-03 (-0.1235657E-02)
number of electron 53.9999987 magnetization 0.0000000
augmentation part 2.4841612 magnetization -0.0000001
free energy = -0.116545220264E+03 energy without entropy= -0.116557206323E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 276( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6762417E-05 (-0.1856734E-04)
number of electron 53.9999987 magnetization 0.0000000
augmentation part 2.4841183 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4273
1.4273
free energy = -0.116545227027E+03 energy without entropy= -0.116557211731E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 276( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1555265E-05 (-0.1346147E-05)
number of electron 53.9999987 magnetization 0.0000000
augmentation part 2.4841183 magnetization 0.0000001
free energy = -0.116545228582E+03 energy without entropy= -0.116557213435E+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 -93.7784 2 -58.4183 3 -58.8371 4 -59.5759 5 -59.5338
6 -59.5309 7 -41.8794 8 -42.0410 9 -42.0081 10 -41.8473
11 -41.8773 12 -41.8621 13 -41.7890 14 -41.8167 15 -41.7884
16 -41.7951 17 -41.8031 18 -41.7997 19 -80.3271 20 -80.2561
21 -80.2526
E-fermi : -6.0647 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 -25.4641 1.00000
2 -24.8092 1.00000
3 -24.7741 1.00000
4 -18.7682 1.00000
5 -17.1410 1.00000
6 -16.7143 1.00000
7 -16.4257 1.00000
8 -14.1544 1.00000
9 -12.9168 1.00000
10 -11.8538 1.00000
11 -11.5814 1.00000
12 -11.3729 1.00000
13 -10.8736 1.00000
14 -10.8267 1.00000
15 -10.6801 1.00000
16 -10.4955 1.00000
17 -10.4324 1.00000
18 -10.2330 1.00000
19 -9.6494 1.00000
20 -8.2875 1.00000
21 -7.7493 1.00000
22 -7.5364 1.00000
23 -6.8989 1.00000
24 -6.8060 1.00000
25 -6.6941 1.00004
26 -6.6075 1.00042
27 -6.2327 0.99954
28 -1.6163 -0.00000
29 -0.5454 0.00000
30 -0.1795 0.00000
31 -0.1542 0.00000
32 0.0482 0.00000
33 0.1007 0.00000
34 0.1061 0.00000
35 0.2367 0.00000
36 0.2939 0.00000
37 0.3034 0.00000
38 0.3689 0.00000
39 0.4530 0.00000
40 0.4599 0.00000
41 0.4677 0.00000
42 0.4803 0.00000
43 0.5050 0.00000
44 0.5171 0.00000
45 0.5545 0.00000
46 0.5947 0.00000
47 0.6469 0.00000
48 0.6730 0.00000
49 0.6952 0.00000
50 0.7093 0.00000
51 0.7444 0.00000
52 0.7984 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4641 1.00000
2 -24.8092 1.00000
3 -24.7741 1.00000
4 -18.7682 1.00000
5 -17.1410 1.00000
6 -16.7143 1.00000
7 -16.4257 1.00000
8 -14.1544 1.00000
9 -12.9168 1.00000
10 -11.8538 1.00000
11 -11.5814 1.00000
12 -11.3729 1.00000
13 -10.8736 1.00000
14 -10.8267 1.00000
15 -10.6801 1.00000
16 -10.4955 1.00000
17 -10.4324 1.00000
18 -10.2330 1.00000
19 -9.6494 1.00000
20 -8.2875 1.00000
21 -7.7493 1.00000
22 -7.5364 1.00000
23 -6.8989 1.00000
24 -6.8060 1.00000
25 -6.6941 1.00004
26 -6.6075 1.00042
27 -6.2327 0.99954
28 -1.6163 -0.00000
29 -0.5454 0.00000
30 -0.1795 0.00000
31 -0.1542 0.00000
32 0.0482 0.00000
33 0.1007 0.00000
34 0.1061 0.00000
35 0.2367 0.00000
36 0.2939 0.00000
37 0.3034 0.00000
38 0.3689 0.00000
39 0.4530 0.00000
40 0.4599 0.00000
41 0.4677 0.00000
42 0.4803 0.00000
43 0.5050 0.00000
44 0.5171 0.00000
45 0.5544 0.00000
46 0.5947 0.00000
47 0.6469 0.00000
48 0.6730 0.00000
49 0.6952 0.00000
50 0.7093 0.00000
51 0.7444 0.00000
52 0.7984 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.584 -5.973 -0.680 1.222 -0.116 0.291 -0.515 0.051
-5.973 3.268 0.497 -0.900 0.083 -0.197 0.349 -0.034
-0.680 0.497 5.210 0.614 0.013 -1.632 -0.312 -0.006
1.222 -0.900 0.614 5.399 0.248 -0.311 -1.688 -0.122
-0.116 0.083 0.013 0.248 5.566 -0.006 -0.122 -1.794
0.291 -0.197 -1.632 -0.311 -0.006 0.535 0.136 0.002
-0.515 0.349 -0.312 -1.688 -0.122 0.136 0.550 0.052
0.051 -0.034 -0.006 -0.122 -1.794 0.002 0.052 0.604
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1144.15813 2165.80958 1311.98685 -40.47889 -211.51156 -227.52074
Hartree 1718.31996 2757.58390 2063.71521 -48.74672 -185.75210 -191.60203
E(xc) -215.75758 -215.45630 -215.62782 0.22374 -0.02294 0.02265
Local -3421.15485 -5491.09815 -3949.67014 88.49820 399.52693 417.87499
n-local -88.28235 -93.66581 -95.54957 -2.31716 -1.53110 -1.82068
augment 13.68082 15.29409 15.69668 0.58833 0.21117 0.41349
Kinetic 845.11716 857.51605 865.33720 2.13452 -0.97652 2.59147
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9745644 -3.0724870 -3.1674637 -0.0979855 -0.0561176 -0.0408430
in kB -0.3971483 -0.4102224 -0.4229032 -0.0130825 -0.0074925 -0.0054532
external PRESSURE = -0.4100913 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
-----------------------------------------------------------------------------------------------
-.939E+01 -.332E+02 0.505E+02 0.940E+01 0.341E+02 -.527E+02 0.411E-02 -.874E+00 0.212E+01 -.110E-02 0.523E-03 0.749E-03
0.177E+02 -.473E+01 0.142E+03 -.184E+02 0.238E+01 -.140E+03 0.660E+00 0.237E+01 -.221E+01 0.154E-02 0.310E-02 0.150E-02
-.650E+02 -.184E+03 0.892E+02 0.651E+02 0.184E+03 -.894E+02 -.156E+00 -.425E+00 0.144E+00 -.764E-03 -.130E-02 0.212E-02
0.820E+02 0.214E+03 -.737E+02 -.838E+02 -.219E+03 0.774E+02 0.173E+01 0.508E+01 -.377E+01 -.238E-02 0.891E-03 -.139E-02
-.232E+03 0.703E+02 0.234E+02 0.238E+03 -.726E+02 -.258E+02 -.582E+01 0.231E+01 0.234E+01 0.201E-02 0.113E-02 0.134E-02
0.220E+03 -.974E+02 -.350E+02 -.227E+03 0.994E+02 0.343E+02 0.627E+01 -.203E+01 0.738E+00 -.154E-02 -.511E-03 0.283E-03
0.191E+02 0.183E+02 0.807E+02 -.208E+02 -.207E+02 -.855E+02 0.169E+01 0.240E+01 0.474E+01 0.385E-04 0.484E-04 -.374E-03
-.122E+02 -.495E+02 0.626E+02 0.127E+02 0.523E+02 -.675E+02 -.486E+00 -.281E+01 0.489E+01 0.814E-04 0.428E-03 -.150E-03
-.304E+02 -.618E+02 -.308E+02 0.322E+02 0.645E+02 0.355E+02 -.181E+01 -.274E+01 -.465E+01 -.123E-03 0.240E-03 0.565E-03
-.378E+02 0.734E+02 -.183E+02 0.422E+02 -.768E+02 0.192E+02 -.435E+01 0.340E+01 -.891E+00 -.216E-03 -.518E-03 -.513E-03
0.372E+02 0.193E+02 -.701E+02 -.391E+02 -.175E+02 0.750E+02 0.184E+01 -.180E+01 -.497E+01 -.445E-03 0.273E-03 0.763E-04
0.590E+02 0.620E+02 0.221E+02 -.631E+02 -.650E+02 -.246E+02 0.411E+01 0.298E+01 0.248E+01 -.720E-03 0.423E-03 -.177E-03
-.381E+02 0.753E+02 -.191E+01 0.382E+02 -.809E+02 0.211E+01 -.999E-01 0.557E+01 -.199E+00 0.930E-03 0.146E-03 0.105E-02
-.504E+02 -.659E+01 0.638E+02 0.512E+02 0.821E+01 -.691E+02 -.766E+00 -.161E+01 0.529E+01 0.162E-04 -.188E-03 0.324E-03
-.802E+02 -.147E+02 -.351E+02 0.845E+02 0.167E+02 0.382E+02 -.432E+01 -.198E+01 -.306E+01 0.210E-03 0.691E-03 -.200E-03
0.765E+02 0.341E+02 -.706E+01 -.799E+02 -.384E+02 0.687E+01 0.343E+01 0.437E+01 0.178E+00 0.443E-04 0.246E-03 0.592E-03
0.451E+02 -.508E+02 -.567E+02 -.466E+02 0.541E+02 0.610E+02 0.156E+01 -.331E+01 -.432E+01 -.644E-04 0.217E-03 -.241E-03
0.441E+02 -.514E+02 0.471E+02 -.447E+02 0.543E+02 -.518E+02 0.599E+00 -.291E+01 0.472E+01 -.337E-03 -.648E-03 -.103E-03
0.804E+02 0.144E+03 0.207E+03 -.838E+02 -.143E+03 -.241E+03 0.333E+01 -.112E+01 0.341E+02 -.139E-02 0.423E-02 0.105E-02
-.145E+03 -.326E+02 -.207E+03 0.140E+03 0.435E+02 0.240E+03 0.440E+01 -.109E+02 -.328E+02 -.498E-03 -.209E-02 -.329E-03
0.253E+02 -.116E+03 -.229E+03 -.665E+01 0.120E+03 0.258E+03 -.187E+02 -.478E+01 -.296E+02 -.328E-02 0.275E-02 0.183E-03
-----------------------------------------------------------------------------------------------
0.687E+01 0.878E+01 0.247E+02 0.142E-13 0.284E-13 -.114E-12 -.686E+01 -.881E+01 -.247E+02 -.798E-02 0.101E-01 0.635E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23659 10.44114 10.27210 0.003448 0.000421 -0.034356
6.42268 11.40437 8.69038 -0.005397 0.027793 -0.015386
6.93392 12.64420 8.62987 -0.010581 -0.030900 0.004933
5.21345 7.94120 10.63928 -0.009179 0.001692 0.008899
8.85645 9.74651 10.53845 -0.001712 0.005104 -0.010267
3.95761 11.58893 11.19028 0.000572 -0.010965 0.000915
6.09183 10.93532 7.75520 0.009410 0.008479 0.019740
7.02914 13.19060 7.68584 -0.001108 -0.001394 0.009309
7.28173 13.17174 9.52420 -0.002325 -0.007213 -0.008239
6.07381 7.27527 10.81312 0.022865 -0.014210 0.005311
4.85074 8.30554 11.61502 -0.005960 0.005866 0.005028
4.41243 7.36247 10.15694 -0.004971 -0.010699 -0.000547
8.87024 8.64453 10.57710 0.003958 -0.008976 -0.000645
8.99658 10.06474 9.49160 0.004559 0.011971 -0.018874
9.69782 10.13068 11.13402 -0.007034 -0.012541 0.006632
3.28312 10.71631 11.15363 -0.000997 -0.002171 -0.004367
3.65531 12.23133 12.02962 -0.000707 0.003156 0.004356
3.84586 12.15882 10.25240 -0.002072 0.021061 -0.014540
5.57449 9.01298 9.76812 0.005950 0.001138 -0.001028
7.64954 10.25776 11.09525 0.003492 0.002312 0.018939
5.30849 11.19089 11.40857 -0.002210 0.010077 0.024186
-----------------------------------------------------------------------------------
total drift: 0.004120 -0.013945 0.003440
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5452285821 eV
energy without entropy= -116.5572134351 energy(sigma->0) = -116.54922353
d Force = 0.1210838E-03[ 0.809E-04, 0.161E-03] d Energy = 0.1234766E-03-0.239E-05
d Force = 0.1653198E+00[ 0.166E+00, 0.165E+00] d Ewald = 0.1653199E+00-0.646E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000123 1 .order -0.000121 -0.000161 -0.000081
(g-gl).g = 0.448E-03 g.g = 0.537E-03 gl.gl = 0.631E-03
g(Force) = 0.537E-03 g(Stress)= 0.000E+00 ortho =-0.987E-05
gamma = 0.70921
trial = 0.30406
opt step = 0.61034 (harmonic = 0.61034) maximal distance =0.00308711
next E = -116.545267 (d E = -0.00016)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 277( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3226127E-04 (-0.1258101E-02)
number of electron 53.9999988 magnetization 0.0000000
augmentation part 2.4838683 magnetization 0.0000002
free energy = -0.116545259288E+03 energy without entropy= -0.116557233112E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 277( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6634648E-05 (-0.1832272E-04)
number of electron 53.9999988 magnetization 0.0000001
augmentation part 2.4838241 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4033
1.4033
free energy = -0.116545265923E+03 energy without entropy= -0.116557238289E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 277( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2134816E-05 (-0.1378029E-05)
number of electron 53.9999988 magnetization 0.0000001
augmentation part 2.4838241 magnetization -0.0000001
free energy = -0.116545268058E+03 energy without entropy= -0.116557240440E+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 -93.7776 2 -58.4194 3 -58.8383 4 -59.5755 5 -59.5336
6 -59.5326 7 -41.8827 8 -42.0473 9 -42.0115 10 -41.8477
11 -41.8754 12 -41.8611 13 -41.7880 14 -41.8146 15 -41.7874
16 -41.7927 17 -41.8024 18 -41.8004 19 -80.3261 20 -80.2547
21 -80.2538
E-fermi : -6.0644 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 -25.4630 1.00000
2 -24.8072 1.00000
3 -24.7732 1.00000
4 -18.7650 1.00000
5 -17.1399 1.00000
6 -16.7133 1.00000
7 -16.4248 1.00000
8 -14.1583 1.00000
9 -12.9164 1.00000
10 -11.8527 1.00000
11 -11.5802 1.00000
12 -11.3733 1.00000
13 -10.8728 1.00000
14 -10.8257 1.00000
15 -10.6790 1.00000
16 -10.4940 1.00000
17 -10.4311 1.00000
18 -10.2314 1.00000
19 -9.6480 1.00000
20 -8.2907 1.00000
21 -7.7497 1.00000
22 -7.5365 1.00000
23 -6.8966 1.00000
24 -6.8069 1.00000
25 -6.6937 1.00004
26 -6.6088 1.00041
27 -6.2324 0.99955
28 -1.6212 -0.00000
29 -0.5452 0.00000
30 -0.1798 0.00000
31 -0.1546 0.00000
32 0.0476 0.00000
33 0.1015 0.00000
34 0.1069 0.00000
35 0.2374 0.00000
36 0.2941 0.00000
37 0.3019 0.00000
38 0.3692 0.00000
39 0.4527 0.00000
40 0.4593 0.00000
41 0.4673 0.00000
42 0.4806 0.00000
43 0.5047 0.00000
44 0.5178 0.00000
45 0.5564 0.00000
46 0.5940 0.00000
47 0.6502 0.00000
48 0.6718 0.00000
49 0.6917 0.00000
50 0.7087 0.00000
51 0.7461 0.00000
52 0.7972 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4630 1.00000
2 -24.8072 1.00000
3 -24.7732 1.00000
4 -18.7650 1.00000
5 -17.1399 1.00000
6 -16.7133 1.00000
7 -16.4248 1.00000
8 -14.1583 1.00000
9 -12.9164 1.00000
10 -11.8527 1.00000
11 -11.5802 1.00000
12 -11.3733 1.00000
13 -10.8728 1.00000
14 -10.8257 1.00000
15 -10.6790 1.00000
16 -10.4940 1.00000
17 -10.4311 1.00000
18 -10.2314 1.00000
19 -9.6480 1.00000
20 -8.2907 1.00000
21 -7.7497 1.00000
22 -7.5365 1.00000
23 -6.8966 1.00000
24 -6.8069 1.00000
25 -6.6937 1.00004
26 -6.6088 1.00041
27 -6.2324 0.99955
28 -1.6213 -0.00000
29 -0.5452 0.00000
30 -0.1798 0.00000
31 -0.1546 0.00000
32 0.0476 0.00000
33 0.1015 0.00000
34 0.1069 0.00000
35 0.2374 0.00000
36 0.2941 0.00000
37 0.3019 0.00000
38 0.3691 0.00000
39 0.4527 0.00000
40 0.4593 0.00000
41 0.4672 0.00000
42 0.4806 0.00000
43 0.5047 0.00000
44 0.5178 0.00000
45 0.5564 0.00000
46 0.5940 0.00000
47 0.6503 0.00000
48 0.6718 0.00000
49 0.6918 0.00000
50 0.7087 0.00000
51 0.7461 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
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.585 -5.974 -0.677 1.223 -0.117 0.290 -0.516 0.052
-5.974 3.268 0.495 -0.901 0.084 -0.196 0.349 -0.035
-0.677 0.495 5.210 0.614 0.012 -1.632 -0.312 -0.006
1.223 -0.901 0.614 5.403 0.246 -0.311 -1.690 -0.121
-0.117 0.084 0.012 0.246 5.564 -0.006 -0.121 -1.793
0.290 -0.196 -1.632 -0.311 -0.006 0.535 0.136 0.001
-0.516 0.349 -0.312 -1.690 -0.121 0.136 0.550 0.051
0.052 -0.035 -0.006 -0.121 -1.793 0.001 0.051 0.604
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
------------------------ 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 1143.63684 2165.80001 1312.35026 -40.81235 -211.57578 -227.54714
Hartree 1717.98592 2757.67102 2063.82092 -48.92375 -185.79039 -191.61169
E(xc) -215.75204 -215.45067 -215.62199 0.22353 -0.02292 0.02289
Local -3420.32501 -5491.22059 -3950.09349 88.96897 399.62579 417.91247
n-local -88.27642 -93.65219 -95.52940 -2.32290 -1.53257 -1.82584
augment 13.68230 15.29368 15.69405 0.58999 0.21133 0.41362
Kinetic 845.10249 857.47673 865.28279 2.15279 -0.97316 2.59363
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0017926 -3.1378665 -3.1527210 -0.1237230 -0.0577004 -0.0420704
in kB -0.4007837 -0.4189516 -0.4209348 -0.0165188 -0.0077039 -0.0056170
external PRESSURE = -0.4135567 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
-----------------------------------------------------------------------------------------------
-.937E+01 -.332E+02 0.506E+02 0.937E+01 0.341E+02 -.527E+02 0.107E-01 -.887E+00 0.212E+01 -.112E-02 0.102E-02 -.575E-04
0.177E+02 -.487E+01 0.142E+03 -.183E+02 0.256E+01 -.140E+03 0.669E+00 0.239E+01 -.221E+01 0.147E-02 0.321E-02 0.571E-03
-.649E+02 -.184E+03 0.892E+02 0.651E+02 0.184E+03 -.894E+02 -.166E+00 -.446E+00 0.150E+00 -.653E-03 -.906E-03 0.160E-02
0.820E+02 0.214E+03 -.737E+02 -.837E+02 -.219E+03 0.775E+02 0.173E+01 0.508E+01 -.377E+01 -.299E-02 0.677E-03 -.166E-02
-.232E+03 0.703E+02 0.235E+02 0.238E+03 -.726E+02 -.258E+02 -.581E+01 0.231E+01 0.234E+01 0.196E-02 0.157E-02 0.101E-02
0.220E+03 -.974E+02 -.350E+02 -.227E+03 0.994E+02 0.343E+02 0.626E+01 -.204E+01 0.741E+00 -.144E-02 -.602E-03 -.173E-03
0.191E+02 0.183E+02 0.808E+02 -.208E+02 -.207E+02 -.855E+02 0.169E+01 0.241E+01 0.475E+01 0.993E-04 0.175E-03 -.392E-03
-.122E+02 -.495E+02 0.627E+02 0.127E+02 0.523E+02 -.676E+02 -.486E+00 -.282E+01 0.490E+01 0.793E-04 0.413E-03 -.152E-03
-.304E+02 -.618E+02 -.308E+02 0.322E+02 0.645E+02 0.355E+02 -.181E+01 -.274E+01 -.466E+01 -.142E-03 0.276E-03 0.375E-03
-.378E+02 0.733E+02 -.183E+02 0.422E+02 -.767E+02 0.192E+02 -.435E+01 0.339E+01 -.895E+00 -.322E-03 -.558E-03 -.605E-03
0.373E+02 0.193E+02 -.700E+02 -.391E+02 -.175E+02 0.750E+02 0.185E+01 -.180E+01 -.496E+01 -.537E-03 0.210E-03 -.611E-04
0.589E+02 0.620E+02 0.221E+02 -.631E+02 -.650E+02 -.246E+02 0.411E+01 0.298E+01 0.248E+01 -.740E-03 0.463E-03 -.202E-03
-.380E+02 0.753E+02 -.182E+01 0.381E+02 -.809E+02 0.201E+01 -.946E-01 0.556E+01 -.191E+00 0.954E-03 0.141E-03 0.987E-03
-.505E+02 -.665E+01 0.637E+02 0.512E+02 0.827E+01 -.690E+02 -.771E+00 -.161E+01 0.528E+01 -.312E-04 -.668E-04 0.165E-03
-.802E+02 -.146E+02 -.352E+02 0.845E+02 0.166E+02 0.382E+02 -.432E+01 -.197E+01 -.306E+01 0.228E-03 0.766E-03 -.281E-03
0.765E+02 0.341E+02 -.699E+01 -.799E+02 -.384E+02 0.680E+01 0.342E+01 0.436E+01 0.183E+00 0.627E-04 0.262E-03 0.513E-03
0.451E+02 -.508E+02 -.567E+02 -.466E+02 0.541E+02 0.610E+02 0.156E+01 -.330E+01 -.432E+01 -.748E-04 0.236E-03 -.321E-03
0.441E+02 -.515E+02 0.470E+02 -.447E+02 0.544E+02 -.518E+02 0.599E+00 -.291E+01 0.472E+01 -.282E-03 -.644E-03 -.248E-03
0.805E+02 0.144E+03 0.207E+03 -.838E+02 -.143E+03 -.241E+03 0.334E+01 -.111E+01 0.341E+02 -.169E-02 0.444E-02 0.375E-03
-.145E+03 -.327E+02 -.207E+03 0.140E+03 0.436E+02 0.240E+03 0.439E+01 -.109E+02 -.328E+02 -.145E-03 -.191E-02 -.849E-03
0.254E+02 -.116E+03 -.229E+03 -.675E+01 0.120E+03 0.258E+03 -.187E+02 -.476E+01 -.296E+02 -.395E-02 0.349E-02 -.368E-03
-----------------------------------------------------------------------------------------------
0.687E+01 0.879E+01 0.247E+02 -.853E-13 0.000E+00 0.114E-12 -.686E+01 -.882E+01 -.247E+02 -.926E-02 0.127E-01 0.231E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23639 10.44138 10.27195 0.009919 -0.010897 -0.032433
6.42215 11.40404 8.69028 0.017497 0.079313 -0.013779
6.93400 12.64459 8.62949 -0.034771 -0.089300 0.017419
5.21401 7.94107 10.63968 -0.014074 0.006416 0.009631
8.85613 9.74626 10.53814 -0.001772 0.006641 -0.010833
3.95779 11.58931 11.19023 -0.005993 -0.017802 0.006552
6.09141 10.93515 7.75539 0.005954 0.004476 0.010551
7.02893 13.19055 7.68587 0.001009 0.007410 -0.006719
7.28167 13.17162 9.52380 0.001184 -0.001801 -0.001393
6.07468 7.27581 10.81425 0.023982 -0.014788 0.004547
4.85066 8.30570 11.61527 -0.004545 0.004139 0.000194
4.41343 7.36175 10.15714 -0.002625 -0.009889 0.001381
8.86887 8.64413 10.57533 0.004012 -0.006057 -0.000068
8.99730 10.06560 9.49155 0.001907 0.011527 -0.012638
9.69749 10.12907 11.13475 -0.008244 -0.014633 0.004360
3.28294 10.71651 11.15244 0.007256 0.007116 -0.004463
3.65505 12.23077 12.03041 0.002348 -0.000450 -0.000591
3.84613 12.16037 10.25298 0.000348 0.019234 -0.012701
5.57463 9.01283 9.76813 0.006384 0.001662 0.002549
7.64943 10.25804 11.09527 0.005736 0.000834 0.012793
5.30873 11.19079 11.40864 -0.015513 0.016849 0.025643
-----------------------------------------------------------------------------------
total drift: 0.003739 -0.014371 0.004717
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5452680576 eV
energy without entropy= -116.5572404401 energy(sigma->0) = -116.54925885
d Force = 0.3890411E-04[-0.370E-05, 0.815E-04] d Energy = 0.3947547E-04-0.571E-06
d Force = 0.1674613E+00[ 0.168E+00, 0.167E+00] d Ewald = 0.1674613E+00-0.669E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 278( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8366884E-04 (-0.3585837E-03)
number of electron 53.9999989 magnetization 0.0000001
augmentation part 2.4837074 magnetization -0.0000001
free energy = -0.116545349592E+03 energy without entropy= -0.116557321543E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 278( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.3058531E-06 (-0.5151498E-05)
number of electron 53.9999989 magnetization 0.0000001
augmentation part 2.4837074 magnetization -0.0000001
free energy = -0.116545349286E+03 energy without entropy= -0.116557320715E+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 -93.7775 2 -58.4205 3 -58.8390 4 -59.5749 5 -59.5329
6 -59.5321 7 -41.8843 8 -42.0478 9 -42.0113 10 -41.8467
11 -41.8752 12 -41.8599 13 -41.7870 14 -41.8137 15 -41.7863
16 -41.7918 17 -41.8016 18 -41.7992 19 -80.3260 20 -80.2534
21 -80.2532
E-fermi : -6.0641 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 -25.4618 1.00000
2 -24.8060 1.00000
3 -24.7719 1.00000
4 -18.7672 1.00000
5 -17.1385 1.00000
6 -16.7124 1.00000
7 -16.4233 1.00000
8 -14.1589 1.00000
9 -12.9158 1.00000
10 -11.8520 1.00000
11 -11.5789 1.00000
12 -11.3733 1.00000
13 -10.8721 1.00000
14 -10.8253 1.00000
15 -10.6779 1.00000
16 -10.4928 1.00000
17 -10.4299 1.00000
18 -10.2297 1.00000
19 -9.6497 1.00000
20 -8.2906 1.00000
21 -7.7493 1.00000
22 -7.5364 1.00000
23 -6.8974 1.00000
24 -6.8067 1.00000
25 -6.6934 1.00004
26 -6.6086 1.00040
27 -6.2320 0.99955
28 -1.6211 -0.00000
29 -0.5452 0.00000
30 -0.1802 0.00000
31 -0.1552 0.00000
32 0.0469 0.00000
33 0.1023 0.00000
34 0.1068 0.00000
35 0.2380 0.00000
36 0.2938 0.00000
37 0.3013 0.00000
38 0.3688 0.00000
39 0.4530 0.00000
40 0.4583 0.00000
41 0.4667 0.00000
42 0.4804 0.00000
43 0.5041 0.00000
44 0.5184 0.00000
45 0.5570 0.00000
46 0.5932 0.00000
47 0.6531 0.00000
48 0.6710 0.00000
49 0.6905 0.00000
50 0.7087 0.00000
51 0.7470 0.00000
52 0.7964 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4618 1.00000
2 -24.8060 1.00000
3 -24.7719 1.00000
4 -18.7672 1.00000
5 -17.1385 1.00000
6 -16.7124 1.00000
7 -16.4233 1.00000
8 -14.1589 1.00000
9 -12.9158 1.00000
10 -11.8520 1.00000
11 -11.5789 1.00000
12 -11.3733 1.00000
13 -10.8721 1.00000
14 -10.8253 1.00000
15 -10.6779 1.00000
16 -10.4928 1.00000
17 -10.4299 1.00000
18 -10.2297 1.00000
19 -9.6497 1.00000
20 -8.2906 1.00000
21 -7.7493 1.00000
22 -7.5364 1.00000
23 -6.8974 1.00000
24 -6.8067 1.00000
25 -6.6934 1.00004
26 -6.6086 1.00040
27 -6.2320 0.99955
28 -1.6211 -0.00000
29 -0.5453 0.00000
30 -0.1802 0.00000
31 -0.1553 0.00000
32 0.0469 0.00000
33 0.1023 0.00000
34 0.1068 0.00000
35 0.2380 0.00000
36 0.2938 0.00000
37 0.3013 0.00000
38 0.3688 0.00000
39 0.4530 0.00000
40 0.4583 0.00000
41 0.4667 0.00000
42 0.4804 0.00000
43 0.5041 0.00000
44 0.5184 0.00000
45 0.5570 0.00000
46 0.5932 0.00000
47 0.6531 0.00000
48 0.6710 0.00000
49 0.6905 0.00000
50 0.7087 0.00000
51 0.7470 0.00000
52 0.7964 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
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total augmentation occupancy for first ion, spin component: 1
11.582 -5.972 -0.678 1.221 -0.117 0.290 -0.515 0.051
-5.972 3.267 0.495 -0.900 0.084 -0.197 0.349 -0.035
-0.678 0.495 5.210 0.613 0.013 -1.632 -0.312 -0.006
1.221 -0.900 0.613 5.403 0.246 -0.311 -1.690 -0.121
-0.117 0.084 0.013 0.246 5.561 -0.006 -0.121 -1.792
0.290 -0.197 -1.632 -0.311 -0.006 0.535 0.136 0.002
-0.515 0.349 -0.312 -1.690 -0.121 0.136 0.550 0.051
0.051 -0.035 -0.006 -0.121 -1.792 0.002 0.051 0.604
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
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0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
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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 1143.33149 2165.86741 1312.50228 -40.88855 -211.62665 -227.55846
Hartree 1717.78938 2757.68840 2063.90929 -49.01919 -185.82513 -191.62803
E(xc) -215.74975 -215.44832 -215.61952 0.22344 -0.02282 0.02291
Local -3419.83939 -5491.30396 -3950.33110 89.14312 399.71320 417.94066
n-local -88.27719 -93.64274 -95.51940 -2.32274 -1.53527 -1.82580
augment 13.68212 15.29207 15.69152 0.59022 0.21137 0.41354
Kinetic 845.10297 857.45060 865.25438 2.15165 -0.97252 2.59281
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0162241 -3.1523933 -3.1683958 -0.1220660 -0.0578201 -0.0423723
in kB -0.4027105 -0.4208911 -0.4230277 -0.0162976 -0.0077198 -0.0056573
external PRESSURE = -0.4155431 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
-----------------------------------------------------------------------------------------------
-.935E+01 -.332E+02 0.506E+02 0.935E+01 0.341E+02 -.528E+02 0.109E-01 -.887E+00 0.212E+01 -.108E-02 0.591E-05 -.778E-03
0.177E+02 -.485E+01 0.142E+03 -.184E+02 0.255E+01 -.140E+03 0.670E+00 0.238E+01 -.221E+01 0.158E-02 -.462E-02 0.215E-02
-.650E+02 -.184E+03 0.893E+02 0.651E+02 0.184E+03 -.894E+02 -.167E+00 -.442E+00 0.150E+00 0.337E-02 0.446E-02 0.146E-02
0.820E+02 0.214E+03 -.737E+02 -.837E+02 -.219E+03 0.775E+02 0.173E+01 0.507E+01 -.378E+01 -.384E-02 0.425E-03 -.431E-02
-.232E+03 0.703E+02 0.235E+02 0.238E+03 -.726E+02 -.259E+02 -.581E+01 0.231E+01 0.234E+01 0.149E-02 0.241E-02 0.771E-03
0.220E+03 -.974E+02 -.350E+02 -.227E+03 0.994E+02 0.343E+02 0.626E+01 -.204E+01 0.742E+00 -.787E-03 -.177E-02 -.174E-02
0.192E+02 0.183E+02 0.808E+02 -.208E+02 -.207E+02 -.855E+02 0.169E+01 0.241E+01 0.475E+01 0.164E-03 -.768E-03 -.659E-03
-.122E+02 -.495E+02 0.627E+02 0.127E+02 0.523E+02 -.676E+02 -.486E+00 -.282E+01 0.490E+01 0.425E-03 0.669E-03 -.126E-03
-.304E+02 -.618E+02 -.308E+02 0.322E+02 0.645E+02 0.355E+02 -.181E+01 -.274E+01 -.466E+01 0.178E-03 0.525E-03 0.351E-03
-.378E+02 0.733E+02 -.183E+02 0.422E+02 -.767E+02 0.192E+02 -.435E+01 0.339E+01 -.896E+00 -.130E-02 -.114E-03 -.130E-02
0.373E+02 0.193E+02 -.700E+02 -.391E+02 -.175E+02 0.750E+02 0.185E+01 -.180E+01 -.496E+01 -.546E-03 -.661E-04 -.979E-03
0.589E+02 0.620E+02 0.221E+02 -.630E+02 -.650E+02 -.246E+02 0.411E+01 0.298E+01 0.248E+01 -.300E-03 0.114E-02 -.165E-03
-.380E+02 0.753E+02 -.177E+01 0.381E+02 -.809E+02 0.196E+01 -.919E-01 0.556E+01 -.187E+00 0.114E-02 0.624E-03 0.122E-02
-.505E+02 -.669E+01 0.637E+02 0.513E+02 0.831E+01 -.690E+02 -.774E+00 -.161E+01 0.528E+01 -.324E-03 -.145E-03 0.461E-03
-.802E+02 -.146E+02 -.352E+02 0.845E+02 0.165E+02 0.383E+02 -.432E+01 -.196E+01 -.306E+01 0.835E-04 0.957E-03 -.598E-03
0.765E+02 0.340E+02 -.694E+01 -.799E+02 -.384E+02 0.675E+01 0.342E+01 0.436E+01 0.187E+00 0.380E-03 0.247E-03 0.500E-03
0.451E+02 -.507E+02 -.567E+02 -.466E+02 0.540E+02 0.611E+02 0.156E+01 -.330E+01 -.432E+01 0.999E-05 -.222E-04 -.772E-03
0.441E+02 -.515E+02 0.470E+02 -.447E+02 0.544E+02 -.517E+02 0.598E+00 -.291E+01 0.472E+01 -.167E-03 -.143E-02 -.381E-04
0.805E+02 0.144E+03 0.207E+03 -.838E+02 -.143E+03 -.241E+03 0.334E+01 -.110E+01 0.341E+02 -.456E-02 0.276E-02 0.184E-03
-.145E+03 -.327E+02 -.207E+03 0.140E+03 0.437E+02 0.240E+03 0.439E+01 -.109E+02 -.328E+02 -.215E-03 -.421E-02 -.642E-02
0.254E+02 -.116E+03 -.229E+03 -.676E+01 0.120E+03 0.258E+03 -.187E+02 -.476E+01 -.296E+02 -.342E-02 -.384E-03 -.878E-02
-----------------------------------------------------------------------------------------------
0.687E+01 0.879E+01 0.247E+02 0.142E-13 0.114E-12 -.568E-13 -.686E+01 -.881E+01 -.247E+02 -.771E-02 0.713E-03 -.196E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23632 10.44147 10.27173 0.011416 -0.011793 -0.025212
6.42193 11.40417 8.69017 0.016358 0.072025 -0.010734
6.93390 12.64445 8.62935 -0.032422 -0.080948 0.018092
5.21427 7.94103 10.63994 -0.012607 0.005115 0.008576
8.85595 9.74614 10.53792 -0.000873 0.005738 -0.010592
3.95786 11.58945 11.19024 -0.008767 -0.015514 0.006480
6.09120 10.93508 7.75553 0.004625 0.003962 0.006690
7.02882 13.19056 7.68587 0.001201 0.007568 -0.008887
7.28164 13.17155 9.52357 0.001387 -0.001929 -0.000145
6.07525 7.27604 10.81490 0.020859 -0.012703 0.003536
4.85060 8.30580 11.61540 -0.004310 0.003895 -0.001177
4.41397 7.36132 10.15725 -0.001589 -0.008689 0.002444
8.86814 8.64388 10.57436 0.004235 -0.003007 0.000236
8.99770 10.06611 9.49147 0.000272 0.011032 -0.008656
9.69727 10.12812 11.13518 -0.008194 -0.014677 0.002755
3.28287 10.71665 11.15176 0.009954 0.009797 -0.004326
3.65492 12.23046 12.03085 0.003472 -0.002490 -0.003645
3.84627 12.16130 10.25324 0.001589 0.015656 -0.008699
5.57474 9.01275 9.76814 0.005131 0.001099 0.003788
7.64939 10.25820 11.09534 0.005198 -0.000229 0.007613
5.30880 11.19081 11.40877 -0.016933 0.016092 0.021864
-----------------------------------------------------------------------------------
total drift: 0.003208 -0.016014 0.004601
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5453492858 eV
energy without entropy= -116.5573207152 energy(sigma->0) = -116.54933976
d Force = 0.7982296E-04[ 0.730E-04, 0.867E-04] d Energy = 0.8122817E-04-0.141E-05
d Force = 0.8591985E-01[ 0.861E-01, 0.857E-01] d Ewald = 0.8591987E-01-0.202E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000081 1 .order -0.000080 -0.000087 -0.000073
(g-gl).g = 0.111E-02 g.g = 0.108E-02 gl.gl = 0.537E-03
g(Force) = 0.108E-02 g(Stress)= 0.000E+00 ortho =-0.121E-04
gamma = 2.05749
trial = 0.08207
opt step = 0.32826 (harmonic = 0.51899) maximal distance =0.00372076
next E = -116.545542 (d E = -0.00027)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 279( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1637926E-03 (-0.3262126E-02)
number of electron 53.9999992 magnetization 0.0000001
augmentation part 2.4832727 magnetization -0.0000002
free energy = -0.116545513384E+03 energy without entropy= -0.116557484126E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 279( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1140055E-04 (-0.4162615E-04)
number of electron 53.9999992 magnetization 0.0000000
augmentation part 2.4831880 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7604
1.7604
free energy = -0.116545524785E+03 energy without entropy= -0.116557494909E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 279( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1306200E-04 (-0.4808158E-05)
number of electron 53.9999992 magnetization 0.0000001
augmentation part 2.4832344 magnetization 0.0000012
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6070
0.8153 2.3987
free energy = -0.116545537847E+03 energy without entropy= -0.116557509146E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 279( 4) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.4139119E-05 (-0.2268044E-05)
number of electron 53.9999992 magnetization 0.0000001
augmentation part 2.4832344 magnetization 0.0000012
free energy = -0.116545533708E+03 energy without entropy= -0.116557504379E+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 -93.7786 2 -58.4190 3 -58.8381 4 -59.5783 5 -59.5340
6 -59.5349 7 -41.8886 8 -42.0493 9 -42.0132 10 -41.8432
11 -41.8742 12 -41.8609 13 -41.7832 14 -41.8104 15 -41.7860
16 -41.7901 17 -41.7979 18 -41.7951 19 -80.3279 20 -80.2518
21 -80.2523
E-fermi : -6.0639 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 -25.4597 1.00000
2 -24.8043 1.00000
3 -24.7689 1.00000
4 -18.7714 1.00000
5 -17.1359 1.00000
6 -16.7117 1.00000
7 -16.4202 1.00000
8 -14.1612 1.00000
9 -12.9148 1.00000
10 -11.8513 1.00000
11 -11.5762 1.00000
12 -11.3736 1.00000
13 -10.8711 1.00000
14 -10.8252 1.00000
15 -10.6755 1.00000
16 -10.4905 1.00000
17 -10.4279 1.00000
18 -10.2257 1.00000
19 -9.6540 1.00000
20 -8.2909 1.00000
21 -7.7495 1.00000
22 -7.5371 1.00000
23 -6.8994 1.00000
24 -6.8072 1.00000
25 -6.6937 1.00004
26 -6.6085 1.00040
27 -6.2319 0.99955
28 -1.6207 -0.00000
29 -0.5446 0.00000
30 -0.1789 0.00000
31 -0.1553 0.00000
32 0.0463 0.00000
33 0.1041 0.00000
34 0.1092 0.00000
35 0.2397 0.00000
36 0.2927 0.00000
37 0.2973 0.00000
38 0.3684 0.00000
39 0.4568 0.00000
40 0.4582 0.00000
41 0.4669 0.00000
42 0.4797 0.00000
43 0.5019 0.00000
44 0.5189 0.00000
45 0.5567 0.00000
46 0.5934 0.00000
47 0.6570 0.00000
48 0.6667 0.00000
49 0.6865 0.00000
50 0.7080 0.00000
51 0.7490 0.00000
52 0.7940 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4597 1.00000
2 -24.8043 1.00000
3 -24.7689 1.00000
4 -18.7714 1.00000
5 -17.1359 1.00000
6 -16.7117 1.00000
7 -16.4202 1.00000
8 -14.1612 1.00000
9 -12.9148 1.00000
10 -11.8513 1.00000
11 -11.5762 1.00000
12 -11.3736 1.00000
13 -10.8711 1.00000
14 -10.8252 1.00000
15 -10.6755 1.00000
16 -10.4905 1.00000
17 -10.4279 1.00000
18 -10.2257 1.00000
19 -9.6540 1.00000
20 -8.2909 1.00000
21 -7.7495 1.00000
22 -7.5371 1.00000
23 -6.8994 1.00000
24 -6.8072 1.00000
25 -6.6937 1.00004
26 -6.6085 1.00040
27 -6.2319 0.99956
28 -1.6207 -0.00000
29 -0.5446 0.00000
30 -0.1790 0.00000
31 -0.1553 0.00000
32 0.0463 0.00000
33 0.1041 0.00000
34 0.1092 0.00000
35 0.2397 0.00000
36 0.2927 0.00000
37 0.2973 0.00000
38 0.3684 0.00000
39 0.4568 0.00000
40 0.4582 0.00000
41 0.4669 0.00000
42 0.4797 0.00000
43 0.5019 0.00000
44 0.5189 0.00000
45 0.5567 0.00000
46 0.5934 0.00000
47 0.6570 0.00000
48 0.6667 0.00000
49 0.6865 0.00000
50 0.7080 0.00000
51 0.7490 0.00000
52 0.7940 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
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0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
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0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.574 -5.967 -0.679 1.217 -0.119 0.291 -0.514 0.052
-5.967 3.264 0.496 -0.897 0.085 -0.197 0.348 -0.035
-0.679 0.496 5.209 0.610 0.015 -1.632 -0.311 -0.007
1.217 -0.897 0.610 5.402 0.245 -0.310 -1.689 -0.121
-0.119 0.085 0.015 0.245 5.553 -0.007 -0.121 -1.788
0.291 -0.197 -1.632 -0.310 -0.007 0.535 0.135 0.002
-0.514 0.348 -0.311 -1.689 -0.121 0.135 0.550 0.051
0.052 -0.035 -0.007 -0.121 -1.788 0.002 0.051 0.602
total augmentation occupancy for first ion, spin component: 2
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0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
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0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
------------------------ 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 1142.41447 2166.06880 1312.95790 -41.11690 -211.77923 -227.59196
Hartree 1717.24330 2757.75471 2064.18029 -49.30165 -185.91855 -191.67685
E(xc) -215.74076 -215.43896 -215.61018 0.22335 -0.02243 0.02306
Local -3418.42921 -5491.54832 -3951.04608 89.67404 399.96432 418.02767
n-local -88.27647 -93.61739 -95.49026 -2.31997 -1.54522 -1.82653
augment 13.68299 15.28909 15.68516 0.59116 0.21172 0.41343
Kinetic 845.11323 857.39507 865.17809 2.15297 -0.96746 2.59212
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0483059 -3.1528592 -3.2009376 -0.0970021 -0.0568503 -0.0390632
in kB -0.4069939 -0.4209533 -0.4273725 -0.0129512 -0.0075904 -0.0052155
external PRESSURE = -0.4184399 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
-----------------------------------------------------------------------------------------------
-.929E+01 -.333E+02 0.507E+02 0.930E+01 0.341E+02 -.528E+02 0.115E-01 -.890E+00 0.214E+01 -.238E-03 0.164E-02 -.188E-02
0.179E+02 -.483E+01 0.142E+03 -.186E+02 0.251E+01 -.140E+03 0.670E+00 0.236E+01 -.220E+01 -.129E-02 0.375E-02 -.218E-02
-.650E+02 -.184E+03 0.893E+02 0.652E+02 0.184E+03 -.894E+02 -.167E+00 -.429E+00 0.152E+00 -.288E-02 -.244E-02 -.161E-02
0.819E+02 0.214E+03 -.738E+02 -.836E+02 -.219E+03 0.776E+02 0.173E+01 0.507E+01 -.378E+01 0.815E-03 -.783E-03 0.142E-02
-.232E+03 0.704E+02 0.237E+02 0.237E+03 -.727E+02 -.260E+02 -.580E+01 0.231E+01 0.234E+01 -.126E-03 -.912E-03 -.118E-02
0.220E+03 -.974E+02 -.350E+02 -.227E+03 0.995E+02 0.342E+02 0.625E+01 -.203E+01 0.742E+00 0.362E-03 0.117E-02 -.158E-03
0.192E+02 0.184E+02 0.808E+02 -.209E+02 -.208E+02 -.855E+02 0.169E+01 0.242E+01 0.475E+01 0.150E-03 0.920E-03 0.725E-03
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-.305E+02 -.618E+02 -.308E+02 0.323E+02 0.645E+02 0.355E+02 -.181E+01 -.274E+01 -.466E+01 -.496E-03 -.305E-03 -.799E-03
-.378E+02 0.732E+02 -.184E+02 0.422E+02 -.766E+02 0.193E+02 -.435E+01 0.338E+01 -.901E+00 0.508E-03 -.515E-03 0.178E-03
0.373E+02 0.193E+02 -.700E+02 -.392E+02 -.175E+02 0.750E+02 0.185E+01 -.180E+01 -.496E+01 -.100E-03 0.522E-04 0.691E-03
0.588E+02 0.621E+02 0.222E+02 -.629E+02 -.651E+02 -.246E+02 0.410E+01 0.299E+01 0.248E+01 -.642E-03 -.529E-03 -.284E-03
-.379E+02 0.753E+02 -.162E+01 0.380E+02 -.809E+02 0.179E+01 -.834E-01 0.556E+01 -.175E+00 0.202E-04 -.463E-03 -.432E-04
-.506E+02 -.679E+01 0.637E+02 0.513E+02 0.842E+01 -.689E+02 -.782E+00 -.162E+01 0.527E+01 -.121E-03 0.502E-04 -.761E-03
-.802E+02 -.144E+02 -.353E+02 0.845E+02 0.163E+02 0.384E+02 -.432E+01 -.195E+01 -.307E+01 0.366E-03 0.188E-03 0.806E-04
0.765E+02 0.340E+02 -.682E+01 -.799E+02 -.383E+02 0.661E+01 0.342E+01 0.436E+01 0.196E+00 -.558E-03 -.565E-03 -.657E-05
0.451E+02 -.506E+02 -.568E+02 -.466E+02 0.539E+02 0.611E+02 0.156E+01 -.329E+01 -.433E+01 -.171E-03 0.642E-03 0.439E-03
0.440E+02 -.516E+02 0.469E+02 -.446E+02 0.545E+02 -.516E+02 0.597E+00 -.292E+01 0.470E+01 0.268E-04 0.537E-03 -.973E-03
0.805E+02 0.144E+03 0.207E+03 -.839E+02 -.143E+03 -.241E+03 0.335E+01 -.106E+01 0.341E+02 0.222E-02 0.237E-02 -.274E-02
-.145E+03 -.329E+02 -.207E+03 0.141E+03 0.438E+02 0.240E+03 0.438E+01 -.109E+02 -.328E+02 -.195E-02 0.171E-02 0.653E-03
0.254E+02 -.115E+03 -.229E+03 -.677E+01 0.120E+03 0.258E+03 -.187E+02 -.473E+01 -.296E+02 0.371E-02 0.169E-04 0.138E-02
-----------------------------------------------------------------------------------------------
0.689E+01 0.876E+01 0.248E+02 -.426E-13 -.426E-13 0.568E-13 -.688E+01 -.879E+01 -.248E+02 -.750E-03 0.598E-02 -.647E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23611 10.44173 10.27109 0.016156 -0.013462 -0.001655
6.42126 11.40456 8.68984 0.009590 0.044050 -0.000557
6.93362 12.64404 8.62893 -0.022518 -0.048907 0.017976
5.21504 7.94090 10.64071 -0.005881 0.002101 0.008644
8.85540 9.74581 10.53729 0.000187 0.001370 -0.010228
3.95809 11.58987 11.19024 -0.016479 -0.008001 0.005844
6.09057 10.93485 7.75597 -0.000052 0.000635 -0.006545
7.02848 13.19057 7.68584 0.001721 0.008079 -0.015180
7.28155 13.17133 9.52289 0.002113 -0.002354 0.003267
6.07697 7.27676 10.81682 0.009715 -0.004286 0.000898
4.85041 8.30611 11.61582 -0.003140 0.002394 -0.006840
4.41559 7.36001 10.15759 0.004132 -0.005049 0.006638
8.86593 8.64314 10.57143 0.003453 0.006609 -0.000687
8.99892 10.06767 9.49124 -0.004362 0.009961 0.003813
9.69663 10.12527 11.13644 -0.008969 -0.017339 -0.001467
3.28265 10.71707 11.14974 0.017923 0.018163 -0.004850
3.65452 12.22952 12.03215 0.006405 -0.010003 -0.012575
3.84672 12.16409 10.25405 0.005671 0.005679 0.004782
5.57506 9.01252 9.76817 0.003081 -0.003062 0.007461
7.64926 10.25868 11.09552 0.004214 -0.001425 -0.008731
5.30902 11.19086 11.40919 -0.022961 0.014848 0.009989
-----------------------------------------------------------------------------------
total drift: 0.004690 -0.015514 0.005060
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5455337076 eV
energy without entropy= -116.5575043788 energy(sigma->0) = -116.54952393
d Force = 0.1728959E-03[ 0.127E-03, 0.219E-03] d Energy = 0.1844218E-03-0.115E-04
d Force = 0.2599714E+00[ 0.262E+00, 0.258E+00] d Ewald = 0.2599720E+00-0.550E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 280( 1) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3375365E-04 (-0.1310811E-01)
number of electron 53.9999997 magnetization 0.0000000
augmentation part 2.4823607 magnetization -0.0000001
free energy = -0.116545504093E+03 energy without entropy= -0.116557472369E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 280( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7706608E-04 (-0.1693049E-03)
number of electron 53.9999997 magnetization -0.0000000
augmentation part 2.4821914 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7787
1.7787
free energy = -0.116545581159E+03 energy without entropy= -0.116557548249E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 280( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8675958E-05 (-0.1333795E-04)
number of electron 53.9999997 magnetization 0.0000000
augmentation part 2.4822951 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6658
0.9339 2.3978
free energy = -0.116545589835E+03 energy without entropy= -0.116557559904E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 280( 4) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.4245154E-05 (-0.2121920E-05)
number of electron 53.9999997 magnetization 0.0000000
augmentation part 2.4822951 magnetization -0.0000001
free energy = -0.116545594080E+03 energy without entropy= -0.116557563008E+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 -93.7799 2 -58.4198 3 -58.8388 4 -59.5828 5 -59.5345
6 -59.5376 7 -41.8983 8 -42.0526 9 -42.0152 10 -41.8379
11 -41.8733 12 -41.8600 13 -41.7769 14 -41.8046 15 -41.7831
16 -41.7846 17 -41.7904 18 -41.7864 19 -80.3302 20 -80.2477
21 -80.2500
E-fermi : -6.0634 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 -25.4549 1.00000
2 -24.8003 1.00000
3 -24.7622 1.00000
4 -18.7815 1.00000
5 -17.1299 1.00000
6 -16.7096 1.00000
7 -16.4129 1.00000
8 -14.1661 1.00000
9 -12.9125 1.00000
10 -11.8492 1.00000
11 -11.5700 1.00000
12 -11.3745 1.00000
13 -10.8690 1.00000
14 -10.8244 1.00000
15 -10.6700 1.00000
16 -10.4854 1.00000
17 -10.4230 1.00000
18 -10.2169 1.00000
19 -9.6634 1.00000
20 -8.2914 1.00000
21 -7.7494 1.00000
22 -7.5382 1.00000
23 -6.9041 1.00000
24 -6.8078 1.00000
25 -6.6940 1.00004
26 -6.6081 1.00040
27 -6.2314 0.99956
28 -1.6203 -0.00000
29 -0.5440 0.00000
30 -0.1767 0.00000
31 -0.1556 0.00000
32 0.0475 0.00000
33 0.1041 0.00000
34 0.1128 0.00000
35 0.2421 0.00000
36 0.2918 0.00000
37 0.2948 0.00000
38 0.3684 0.00000
39 0.4587 0.00000
40 0.4612 0.00000
41 0.4681 0.00000
42 0.4799 0.00000
43 0.5013 0.00000
44 0.5201 0.00000
45 0.5564 0.00000
46 0.5925 0.00000
47 0.6551 0.00000
48 0.6665 0.00000
49 0.6845 0.00000
50 0.7077 0.00000
51 0.7523 0.00000
52 0.7928 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 -24.8003 1.00000
3 -24.7622 1.00000
4 -18.7815 1.00000
5 -17.1299 1.00000
6 -16.7096 1.00000
7 -16.4129 1.00000
8 -14.1661 1.00000
9 -12.9125 1.00000
10 -11.8492 1.00000
11 -11.5700 1.00000
12 -11.3745 1.00000
13 -10.8690 1.00000
14 -10.8244 1.00000
15 -10.6700 1.00000
16 -10.4854 1.00000
17 -10.4230 1.00000
18 -10.2169 1.00000
19 -9.6634 1.00000
20 -8.2914 1.00000
21 -7.7494 1.00000
22 -7.5382 1.00000
23 -6.9041 1.00000
24 -6.8078 1.00000
25 -6.6940 1.00004
26 -6.6081 1.00040
27 -6.2314 0.99956
28 -1.6203 -0.00000
29 -0.5440 0.00000
30 -0.1767 0.00000
31 -0.1556 0.00000
32 0.0475 0.00000
33 0.1041 0.00000
34 0.1128 0.00000
35 0.2422 0.00000
36 0.2918 0.00000
37 0.2948 0.00000
38 0.3685 0.00000
39 0.4587 0.00000
40 0.4612 0.00000
41 0.4681 0.00000
42 0.4799 0.00000
43 0.5013 0.00000
44 0.5201 0.00000
45 0.5564 0.00000
46 0.5925 0.00000
47 0.6550 0.00000
48 0.6665 0.00000
49 0.6845 0.00000
50 0.7077 0.00000
51 0.7523 0.00000
52 0.7928 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.001 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.001 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.556 -5.956 -0.682 1.210 -0.121 0.292 -0.511 0.053
-5.956 3.258 0.499 -0.893 0.086 -0.198 0.346 -0.036
-0.682 0.499 5.208 0.606 0.020 -1.631 -0.309 -0.009
1.210 -0.893 0.606 5.400 0.244 -0.308 -1.688 -0.120
-0.121 0.086 0.020 0.244 5.535 -0.009 -0.121 -1.782
0.292 -0.198 -1.631 -0.308 -0.009 0.535 0.135 0.003
-0.511 0.346 -0.309 -1.688 -0.121 0.135 0.550 0.051
0.053 -0.036 -0.009 -0.120 -1.782 0.003 0.051 0.600
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
------------------------ 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 1140.57608 2166.46794 1313.86720 -41.57243 -212.08428 -227.65694
Hartree 1716.11611 2757.87831 2064.72452 -49.87125 -186.11397 -191.77409
E(xc) -215.72356 -215.42098 -215.59206 0.22312 -0.02170 0.02333
Local -3415.56734 -5492.03250 -3952.48159 90.73423 400.47503 418.19735
n-local -88.28005 -93.56515 -95.42472 -2.31707 -1.56313 -1.82786
augment 13.68408 15.28233 15.67188 0.59296 0.21228 0.41319
Kinetic 845.12714 857.26921 865.01556 2.15532 -0.95772 2.59018
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1233783 -3.1766825 -3.2750643 -0.0551304 -0.0534903 -0.0348445
in kB -0.4170172 -0.4241341 -0.4372695 -0.0073607 -0.0071417 -0.0046523
external PRESSURE = -0.4261402 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
-----------------------------------------------------------------------------------------------
-.917E+01 -.333E+02 0.509E+02 0.918E+01 0.342E+02 -.530E+02 0.128E-01 -.893E+00 0.216E+01 -.182E-03 0.299E-02 -.363E-02
0.182E+02 -.477E+01 0.142E+03 -.189E+02 0.243E+01 -.139E+03 0.674E+00 0.233E+01 -.218E+01 -.184E-02 0.698E-02 -.411E-02
-.652E+02 -.184E+03 0.894E+02 0.654E+02 0.184E+03 -.895E+02 -.169E+00 -.408E+00 0.154E+00 -.487E-02 -.443E-02 -.295E-02
0.818E+02 0.214E+03 -.739E+02 -.835E+02 -.219E+03 0.777E+02 0.174E+01 0.507E+01 -.379E+01 0.123E-02 -.186E-02 0.251E-02
-.232E+03 0.705E+02 0.239E+02 0.237E+03 -.728E+02 -.262E+02 -.579E+01 0.231E+01 0.233E+01 -.110E-03 -.155E-02 -.235E-02
0.220E+03 -.975E+02 -.349E+02 -.226E+03 0.995E+02 0.341E+02 0.623E+01 -.202E+01 0.743E+00 0.924E-03 0.187E-02 -.446E-03
0.192E+02 0.184E+02 0.808E+02 -.209E+02 -.209E+02 -.856E+02 0.170E+01 0.243E+01 0.475E+01 0.357E-03 0.166E-02 0.131E-02
-.122E+02 -.495E+02 0.627E+02 0.127E+02 0.524E+02 -.676E+02 -.485E+00 -.283E+01 0.490E+01 -.603E-03 -.110E-02 0.115E-02
-.305E+02 -.618E+02 -.308E+02 0.323E+02 0.646E+02 0.355E+02 -.181E+01 -.275E+01 -.466E+01 -.886E-03 -.641E-03 -.164E-02
-.379E+02 0.731E+02 -.186E+02 0.422E+02 -.765E+02 0.195E+02 -.434E+01 0.336E+01 -.911E+00 0.937E-03 -.104E-02 0.282E-03
0.374E+02 0.192E+02 -.699E+02 -.393E+02 -.174E+02 0.749E+02 0.186E+01 -.180E+01 -.495E+01 -.232E-03 0.380E-04 0.127E-02
0.587E+02 0.622E+02 0.222E+02 -.628E+02 -.652E+02 -.246E+02 0.409E+01 0.300E+01 0.248E+01 -.125E-02 -.104E-02 -.578E-03
-.378E+02 0.753E+02 -.132E+01 0.378E+02 -.808E+02 0.147E+01 -.668E-01 0.555E+01 -.152E+00 0.673E-04 -.836E-03 -.887E-04
-.507E+02 -.699E+01 0.635E+02 0.515E+02 0.863E+01 -.687E+02 -.799E+00 -.163E+01 0.525E+01 -.233E-03 0.107E-03 -.144E-02
-.802E+02 -.141E+02 -.355E+02 0.845E+02 0.160E+02 0.386E+02 -.431E+01 -.192E+01 -.309E+01 0.679E-03 0.377E-03 0.986E-04
0.765E+02 0.339E+02 -.656E+01 -.799E+02 -.383E+02 0.634E+01 0.342E+01 0.435E+01 0.216E+00 -.100E-02 -.114E-02 -.433E-04
0.451E+02 -.504E+02 -.569E+02 -.467E+02 0.537E+02 0.612E+02 0.156E+01 -.327E+01 -.433E+01 -.277E-03 0.114E-02 0.766E-03
0.439E+02 -.518E+02 0.467E+02 -.445E+02 0.547E+02 -.513E+02 0.593E+00 -.293E+01 0.467E+01 0.817E-04 0.928E-03 -.186E-02
0.806E+02 0.144E+03 0.207E+03 -.840E+02 -.143E+03 -.241E+03 0.336E+01 -.995E+00 0.341E+02 0.422E-02 0.444E-02 -.538E-02
-.145E+03 -.332E+02 -.207E+03 0.141E+03 0.442E+02 0.240E+03 0.436E+01 -.110E+02 -.329E+02 -.337E-02 0.314E-02 0.665E-03
0.255E+02 -.115E+03 -.229E+03 -.679E+01 0.120E+03 0.258E+03 -.187E+02 -.469E+01 -.297E+02 0.716E-02 -.336E-03 0.237E-02
-----------------------------------------------------------------------------------------------
0.692E+01 0.871E+01 0.249E+02 0.000E+00 0.284E-13 0.000E+00 -.691E+01 -.874E+01 -.249E+02 0.793E-03 0.968E-02 -.141E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23569 10.44226 10.26981 0.024680 -0.015601 0.042841
6.41994 11.40534 8.68919 -0.001511 -0.009028 0.019906
6.93305 12.64321 8.62810 -0.004123 0.011225 0.019000
5.21657 7.94065 10.64226 0.009696 -0.005537 0.003830
8.85431 9.74514 10.53601 0.003853 -0.006505 -0.008567
3.95854 11.59072 11.19026 -0.032752 0.008270 0.005533
6.08932 10.93439 7.75683 -0.008970 -0.004795 -0.031345
7.02781 13.19058 7.68580 0.002438 0.008604 -0.026830
7.28138 13.17089 9.52153 0.003350 -0.003392 0.010339
6.08041 7.27819 10.82067 -0.011998 0.011577 -0.004367
4.85004 8.30673 11.61664 -0.001059 -0.000303 -0.016963
4.41884 7.35740 10.15827 0.013703 0.001876 0.014734
8.86152 8.64165 10.56558 0.002678 0.026283 -0.001272
9.00135 10.07077 9.49078 -0.013998 0.007224 0.028780
9.69533 10.11957 11.13897 -0.010573 -0.021672 -0.010369
3.28221 10.71790 11.14569 0.033560 0.034264 -0.004915
3.65372 12.22763 12.03477 0.012189 -0.024091 -0.030094
3.84762 12.16967 10.25565 0.013478 -0.014690 0.030861
5.57569 9.01207 9.76824 -0.001923 -0.009784 0.014533
7.64901 10.25964 11.09590 0.001951 -0.005895 -0.041018
5.30945 11.19095 11.41003 -0.034666 0.011970 -0.014616
-----------------------------------------------------------------------------------
total drift: 0.008696 -0.017022 0.000021
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5455940803 eV
energy without entropy= -116.5575630084 energy(sigma->0) = -116.54958372
d Force = 0.5096514E-04[-0.152E-03, 0.254E-03] d Energy = 0.6037266E-04-0.941E-05
d Force = 0.5298728E+00[ 0.536E+00, 0.523E+00] d Ewald = 0.5298773E+00-0.452E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 281( 1) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1442142E-04 (-0.1825297E-02)
number of electron 53.9999995 magnetization 0.0000003
augmentation part 2.4825758 magnetization -0.0000025
free energy = -0.116545604257E+03 energy without entropy= -0.116557572184E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 281( 2) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1032373E-04 (-0.2274284E-04)
number of electron 53.9999995 magnetization 0.0000008
augmentation part 2.4826373 magnetization -0.0000025
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7575
1.7575
free energy = -0.116545614580E+03 energy without entropy= -0.116557582727E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 281( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5357314E-05 (-0.2361490E-05)
number of electron 53.9999995 magnetization 0.0000008
augmentation part 2.4826373 magnetization -0.0000025
free energy = -0.116545619938E+03 energy without entropy= -0.116557587526E+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 -93.7793 2 -58.4233 3 -58.8415 4 -59.5784 5 -59.5328
6 -59.5337 7 -41.8960 8 -42.0526 9 -42.0153 10 -41.8399
11 -41.8736 12 -41.8603 13 -41.7792 14 -41.8066 15 -41.7841
16 -41.7863 17 -41.7930 18 -41.7894 19 -80.3283 20 -80.2484
21 -80.2505
E-fermi : -6.0632 XC(G=0): -0.2561 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4560 1.00000
2 -24.8010 1.00000
3 -24.7640 1.00000
4 -18.7800 1.00000
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24 -6.8074 1.00000
25 -6.6935 1.00004
26 -6.6081 1.00040
27 -6.2312 0.99956
28 -1.6220 -0.00000
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spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4560 1.00000
2 -24.8010 1.00000
3 -24.7640 1.00000
4 -18.7800 1.00000
5 -17.1314 1.00000
6 -16.7096 1.00000
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26 -6.6081 1.00040
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51 0.7519 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
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.001 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.163 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.001 -0.010 0.021 -0.001
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total augmentation occupancy for first ion, spin component: 1
11.563 -5.960 -0.681 1.213 -0.120 0.292 -0.512 0.053
-5.960 3.260 0.498 -0.894 0.086 -0.197 0.347 -0.035
-0.681 0.498 5.209 0.608 0.018 -1.632 -0.309 -0.008
1.213 -0.894 0.608 5.400 0.245 -0.309 -1.688 -0.121
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0.292 -0.197 -1.632 -0.309 -0.008 0.535 0.135 0.002
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total augmentation occupancy for first ion, spin component: 2
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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 1141.26495 2166.31909 1313.52711 -41.40209 -211.97011 -227.63293
Hartree 1716.51768 2757.82511 2064.52256 -49.65523 -186.04822 -191.73714
E(xc) -215.73018 -215.42801 -215.59908 0.22320 -0.02201 0.02318
Local -3416.61778 -5491.85024 -3951.95089 90.33266 400.29183 418.13318
n-local -88.27720 -93.58417 -95.44725 -2.31867 -1.55606 -1.82679
augment 13.68322 15.28439 15.67631 0.59229 0.21199 0.41325
Kinetic 845.11783 857.30803 865.06905 2.15275 -0.96135 2.59061
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0973292 -3.1816459 -3.2580480 -0.0750838 -0.0539245 -0.0366365
in kB -0.4135392 -0.4247967 -0.4349976 -0.0100248 -0.0071997 -0.0048915
external PRESSURE = -0.4244445 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
-----------------------------------------------------------------------------------------------
-.922E+01 -.333E+02 0.508E+02 0.923E+01 0.342E+02 -.529E+02 0.129E-01 -.889E+00 0.215E+01 0.235E-03 -.522E-03 0.205E-02
0.181E+02 -.479E+01 0.142E+03 -.187E+02 0.246E+01 -.140E+03 0.671E+00 0.234E+01 -.219E+01 -.163E-03 -.715E-03 -.566E-03
-.651E+02 -.184E+03 0.894E+02 0.653E+02 0.184E+03 -.895E+02 -.170E+00 -.418E+00 0.153E+00 0.151E-02 0.276E-02 -.650E-03
0.818E+02 0.214E+03 -.739E+02 -.835E+02 -.219E+03 0.777E+02 0.173E+01 0.507E+01 -.379E+01 0.130E-02 -.466E-04 0.995E-03
-.232E+03 0.704E+02 0.238E+02 0.237E+03 -.727E+02 -.262E+02 -.579E+01 0.231E+01 0.233E+01 -.198E-02 -.408E-03 -.422E-03
0.220E+03 -.975E+02 -.349E+02 -.226E+03 0.995E+02 0.342E+02 0.624E+01 -.203E+01 0.742E+00 0.140E-02 0.321E-03 0.510E-03
0.192E+02 0.184E+02 0.808E+02 -.209E+02 -.208E+02 -.855E+02 0.170E+01 0.242E+01 0.475E+01 -.336E-03 -.452E-03 -.681E-03
-.122E+02 -.495E+02 0.627E+02 0.127E+02 0.524E+02 -.676E+02 -.486E+00 -.283E+01 0.490E+01 0.149E-03 0.395E-03 -.380E-03
-.305E+02 -.618E+02 -.308E+02 0.323E+02 0.646E+02 0.355E+02 -.181E+01 -.275E+01 -.466E+01 0.324E-03 0.349E-03 0.135E-03
-.379E+02 0.732E+02 -.185E+02 0.422E+02 -.765E+02 0.194E+02 -.435E+01 0.337E+01 -.907E+00 -.130E-03 0.662E-03 0.396E-03
0.374E+02 0.192E+02 -.700E+02 -.392E+02 -.174E+02 0.749E+02 0.186E+01 -.180E+01 -.495E+01 0.441E-03 -.178E-03 -.477E-03
0.587E+02 0.621E+02 0.222E+02 -.628E+02 -.651E+02 -.246E+02 0.409E+01 0.299E+01 0.248E+01 0.909E-03 -.246E-04 0.381E-03
-.378E+02 0.753E+02 -.143E+01 0.379E+02 -.808E+02 0.159E+01 -.728E-01 0.555E+01 -.161E+00 -.750E-03 0.151E-03 -.808E-03
-.506E+02 -.692E+01 0.636E+02 0.514E+02 0.855E+01 -.688E+02 -.793E+00 -.163E+01 0.526E+01 0.592E-04 0.112E-03 0.149E-03
-.802E+02 -.142E+02 -.354E+02 0.845E+02 0.161E+02 0.385E+02 -.432E+01 -.193E+01 -.309E+01 -.456E-03 -.650E-03 0.756E-04
0.765E+02 0.340E+02 -.666E+01 -.799E+02 -.383E+02 0.644E+01 0.342E+01 0.435E+01 0.209E+00 0.403E-03 0.577E-03 -.394E-03
0.451E+02 -.505E+02 -.568E+02 -.467E+02 0.537E+02 0.611E+02 0.156E+01 -.327E+01 -.433E+01 0.233E-03 -.540E-03 -.277E-03
0.439E+02 -.517E+02 0.468E+02 -.445E+02 0.546E+02 -.514E+02 0.594E+00 -.293E+01 0.468E+01 0.169E-03 0.326E-03 0.823E-03
0.806E+02 0.144E+03 0.207E+03 -.839E+02 -.143E+03 -.241E+03 0.336E+01 -.102E+01 0.341E+02 -.980E-04 -.478E-02 0.192E-02
-.145E+03 -.331E+02 -.207E+03 0.141E+03 0.440E+02 0.240E+03 0.437E+01 -.110E+02 -.329E+02 0.140E-02 0.239E-02 0.129E-02
0.255E+02 -.115E+03 -.229E+03 -.678E+01 0.120E+03 0.258E+03 -.187E+02 -.470E+01 -.297E+02 -.239E-02 0.145E-02 0.270E-02
-----------------------------------------------------------------------------------------------
0.690E+01 0.873E+01 0.248E+02 -.284E-13 0.426E-13 0.114E-12 -.690E+01 -.875E+01 -.248E+02 0.223E-02 0.119E-02 0.676E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23585 10.44206 10.27029 0.021494 -0.014780 0.026367
6.42043 11.40505 8.68944 0.001580 0.013637 0.010651
6.93326 12.64352 8.62841 -0.012991 -0.013543 0.018524
5.21600 7.94074 10.64168 0.004844 -0.002853 0.006095
8.85472 9.74539 10.53649 0.002140 -0.004155 -0.009440
3.95837 11.59040 11.19025 -0.026084 0.003233 0.005871
6.08979 10.93456 7.75651 -0.005550 -0.002191 -0.021596
7.02806 13.19058 7.68581 0.001896 0.007947 -0.022476
7.28145 13.17105 9.52204 0.002505 -0.003672 0.006828
6.07912 7.27766 10.81923 -0.002880 0.005040 -0.002139
4.85018 8.30650 11.61633 -0.001967 0.000933 -0.012315
4.41763 7.35838 10.15802 0.009639 -0.001568 0.011142
8.86317 8.64221 10.56777 0.002828 0.018174 -0.001399
9.00044 10.06961 9.49095 -0.010153 0.008302 0.018766
9.69582 10.12170 11.13803 -0.009663 -0.020275 -0.006922
3.28237 10.71759 11.14721 0.027107 0.027341 -0.005276
3.65402 12.22834 12.03379 0.009812 -0.018417 -0.022858
3.84728 12.16758 10.25505 0.010526 -0.006244 0.020119
5.57546 9.01224 9.76821 0.001377 -0.007141 0.011063
7.64910 10.25928 11.09576 0.002147 -0.002659 -0.027329
5.30929 11.19092 11.40971 -0.028608 0.012892 -0.003674
-----------------------------------------------------------------------------------
total drift: 0.006247 -0.014365 0.006899
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5456199376 eV
energy without entropy= -116.5575875257 energy(sigma->0) = -116.54960913
d Force = 0.2188791E-04[-0.131E-04, 0.568E-04] d Energy = 0.2585731E-04-0.397E-05
d Force =-0.1999054E+00[-0.199E+00,-0.201E+00] d Ewald =-0.1999056E+00 0.238E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 282( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9153538E-04 (-0.4362470E-03)
number of electron 53.9999996 magnetization 0.0000010
augmentation part 2.4827343 magnetization 0.0000001
free energy = -0.116545706116E+03 energy without entropy= -0.116557683385E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 282( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4421835E-05 (-0.8341327E-05)
number of electron 53.9999996 magnetization 0.0000010
augmentation part 2.4827343 magnetization 0.0000001
free energy = -0.116545710537E+03 energy without entropy= -0.116557688529E+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 -93.7792 2 -58.4226 3 -58.8407 4 -59.5794 5 -59.5339
6 -59.5353 7 -41.8938 8 -42.0480 9 -42.0145 10 -41.8415
11 -41.8751 12 -41.8588 13 -41.7811 14 -41.8088 15 -41.7834
16 -41.7894 17 -41.7966 18 -41.7900 19 -80.3270 20 -80.2506
21 -80.2485
E-fermi : -6.0637 XC(G=0): -0.2569 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4558 1.00000
2 -24.8012 1.00000
3 -24.7640 1.00000
4 -18.7817 1.00000
5 -17.1325 1.00000
6 -16.7100 1.00000
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18 -10.2204 1.00000
19 -9.6624 1.00000
20 -8.2902 1.00000
21 -7.7488 1.00000
22 -7.5380 1.00000
23 -6.9047 1.00000
24 -6.8069 1.00000
25 -6.6938 1.00004
26 -6.6072 1.00041
27 -6.2316 0.99955
28 -1.6191 -0.00000
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43 0.5016 0.00000
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45 0.5549 0.00000
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51 0.7506 0.00000
52 0.7925 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 -24.8012 1.00000
3 -24.7640 1.00000
4 -18.7817 1.00000
5 -17.1325 1.00000
6 -16.7100 1.00000
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24 -6.8069 1.00000
25 -6.6938 1.00004
26 -6.6072 1.00041
27 -6.2316 0.99954
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51 0.7506 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
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
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0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
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pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
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0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
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total augmentation occupancy for first ion, spin component: 1
11.557 -5.956 -0.684 1.212 -0.110 0.293 -0.512 0.049
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-0.684 0.500 5.207 0.605 0.019 -1.631 -0.309 -0.008
1.212 -0.894 0.605 5.396 0.249 -0.308 -1.687 -0.122
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0.049 -0.033 -0.008 -0.122 -1.785 0.002 0.052 0.601
total augmentation occupancy for first ion, spin component: 2
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0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1141.26179 2166.50190 1313.43680 -41.51365 -212.03678 -227.65213
Hartree 1716.48726 2757.94373 2064.53065 -49.79413 -186.10304 -191.80979
E(xc) -215.73317 -215.43036 -215.60152 0.22317 -0.02189 0.02291
Local -3416.58505 -5492.12452 -3951.88234 90.59723 400.41917 418.22929
n-local -88.28224 -93.59342 -95.45847 -2.31977 -1.55849 -1.82038
augment 13.68249 15.28327 15.67600 0.59243 0.21192 0.41276
Kinetic 845.14766 857.32492 865.09761 2.15623 -0.96273 2.58831
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0771261 -3.1503410 -3.2571223 -0.0585039 -0.0518260 -0.0290254
in kB -0.4108418 -0.4206171 -0.4348740 -0.0078111 -0.0069195 -0.0038753
external PRESSURE = -0.4221109 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
-----------------------------------------------------------------------------------------------
-.915E+01 -.333E+02 0.508E+02 0.916E+01 0.342E+02 -.529E+02 -.718E-02 -.881E+00 0.215E+01 -.720E-04 -.202E-02 0.688E-03
0.181E+02 -.472E+01 0.142E+03 -.188E+02 0.238E+01 -.140E+03 0.672E+00 0.233E+01 -.219E+01 0.260E-02 -.976E-02 -.414E-03
-.652E+02 -.184E+03 0.894E+02 0.653E+02 0.184E+03 -.895E+02 -.166E+00 -.406E+00 0.147E+00 0.686E-02 0.660E-02 -.228E-02
0.818E+02 0.214E+03 -.739E+02 -.835E+02 -.219E+03 0.777E+02 0.174E+01 0.507E+01 -.379E+01 -.368E-02 0.132E-02 -.587E-02
-.232E+03 0.704E+02 0.238E+02 0.237E+03 -.728E+02 -.262E+02 -.580E+01 0.231E+01 0.234E+01 0.216E-02 0.247E-02 0.335E-02
0.220E+03 -.974E+02 -.349E+02 -.226E+03 0.995E+02 0.341E+02 0.624E+01 -.202E+01 0.739E+00 0.251E-02 -.333E-02 -.195E-02
0.192E+02 0.184E+02 0.808E+02 -.209E+02 -.208E+02 -.855E+02 0.170E+01 0.242E+01 0.475E+01 0.654E-03 -.998E-03 -.166E-03
-.122E+02 -.495E+02 0.626E+02 0.127E+02 0.523E+02 -.675E+02 -.486E+00 -.283E+01 0.489E+01 0.755E-03 0.280E-03 0.340E-03
-.305E+02 -.618E+02 -.308E+02 0.323E+02 0.646E+02 0.355E+02 -.181E+01 -.275E+01 -.466E+01 0.793E-03 0.625E-03 0.194E-03
-.379E+02 0.731E+02 -.185E+02 0.422E+02 -.765E+02 0.194E+02 -.435E+01 0.337E+01 -.908E+00 -.484E-03 -.252E-03 -.116E-02
0.374E+02 0.192E+02 -.700E+02 -.393E+02 -.174E+02 0.749E+02 0.186E+01 -.180E+01 -.495E+01 -.552E-03 0.174E-03 -.487E-03
0.587E+02 0.621E+02 0.222E+02 -.628E+02 -.651E+02 -.246E+02 0.409E+01 0.299E+01 0.248E+01 -.457E-03 0.984E-03 -.550E-03
-.378E+02 0.753E+02 -.139E+01 0.379E+02 -.809E+02 0.155E+01 -.710E-01 0.555E+01 -.158E+00 0.917E-03 -.573E-04 0.131E-02
-.506E+02 -.696E+01 0.635E+02 0.514E+02 0.860E+01 -.688E+02 -.795E+00 -.163E+01 0.526E+01 0.118E-03 -.151E-04 0.312E-04
-.802E+02 -.142E+02 -.354E+02 0.845E+02 0.161E+02 0.385E+02 -.432E+01 -.193E+01 -.309E+01 0.230E-03 0.102E-02 -.586E-04
0.765E+02 0.340E+02 -.661E+01 -.799E+02 -.383E+02 0.639E+01 0.342E+01 0.435E+01 0.212E+00 -.805E-03 -.202E-02 0.325E-03
0.451E+02 -.505E+02 -.569E+02 -.467E+02 0.537E+02 0.612E+02 0.156E+01 -.328E+01 -.433E+01 -.344E-03 0.111E-02 0.127E-02
0.439E+02 -.517E+02 0.467E+02 -.445E+02 0.547E+02 -.514E+02 0.592E+00 -.293E+01 0.468E+01 -.169E-03 -.434E-03 -.162E-02
0.806E+02 0.144E+03 0.207E+03 -.840E+02 -.143E+03 -.241E+03 0.336E+01 -.102E+01 0.341E+02 -.264E-02 0.561E-02 -.465E-02
-.145E+03 -.331E+02 -.207E+03 0.141E+03 0.441E+02 0.240E+03 0.435E+01 -.110E+02 -.329E+02 0.362E-02 -.546E-02 0.978E-02
0.254E+02 -.115E+03 -.229E+03 -.675E+01 0.120E+03 0.258E+03 -.187E+02 -.470E+01 -.297E+02 0.167E-01 -.109E-01 -.664E-02
-----------------------------------------------------------------------------------------------
0.691E+01 0.874E+01 0.249E+02 0.000E+00 -.128E-12 -.568E-13 -.693E+01 -.874E+01 -.249E+02 0.287E-01 -.150E-01 -.856E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23598 10.44200 10.27035 0.008581 -0.008921 0.025144
6.42026 11.40529 8.68944 -0.007278 -0.013919 0.009140
6.93306 12.64327 8.62846 -0.002245 0.015354 0.005487
5.21627 7.94068 10.64196 0.005945 -0.003650 0.003524
8.85458 9.74526 10.53621 0.001110 -0.002654 -0.005761
3.95820 11.59055 11.19031 -0.014991 0.006073 -0.000863
6.08955 10.93447 7.75643 -0.003646 0.001632 -0.015477
7.02798 13.19065 7.68560 0.000590 0.001570 -0.011730
7.28144 13.17095 9.52191 0.002353 -0.003636 0.008405
6.07960 7.27791 10.81977 -0.004103 0.005129 -0.001956
4.85011 8.30660 11.61634 -0.002369 0.000996 -0.010198
4.41819 7.35798 10.15822 0.008742 -0.001698 0.011163
8.86256 8.64216 10.56690 0.002680 0.015356 -0.001355
9.00070 10.07014 9.49106 -0.010070 0.008690 0.015998
9.69554 10.12069 11.13833 -0.006950 -0.017962 -0.006210
3.28256 10.71796 11.14657 0.019939 0.019945 -0.004923
3.65400 12.22789 12.03396 0.006128 -0.013619 -0.016915
3.84751 12.16833 10.25547 0.008926 -0.006743 0.019523
5.57556 9.01210 9.76832 -0.000217 -0.004021 0.009720
7.64909 10.25940 11.09556 0.007095 -0.005051 -0.023347
5.30908 11.19105 11.40980 -0.020218 0.007129 -0.009370
-----------------------------------------------------------------------------------
total drift: 0.007544 -0.016470 0.003402
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5457105375 eV
energy without entropy= -116.5576885293 energy(sigma->0) = -116.54970320
d Force = 0.8951080E-04[ 0.697E-04, 0.109E-03] d Energy = 0.9059990E-04-0.109E-05
d Force =-0.8932817E-01[-0.892E-01,-0.894E-01] d Ewald =-0.8932819E-01 0.175E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000091 1 .order -0.000090 -0.000109 -0.000070
(g-gl).g = 0.402E-03 g.g = 0.540E-03 gl.gl = 0.108E-02
g(Force) = 0.540E-03 g(Stress)= 0.000E+00 ortho = 0.709E-04
gamma = 0.37162
trial = 0.19292
opt step = 0.53159 (harmonic = 0.53159) maximal distance =0.00207904
next E = -116.545771 (d E = -0.00015)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 283( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7092705E-04 (-0.1329097E-02)
number of electron 53.9999998 magnetization 0.0000010
augmentation part 2.4829245 magnetization 0.0000005
free energy = -0.116545777043E+03 energy without entropy= -0.116557772457E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 283( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.8620907E-05 (-0.2286122E-04)
number of electron 53.9999998 magnetization 0.0000009
augmentation part 2.4828268 magnetization 0.0000006
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3464
1.3464
free energy = -0.116545785664E+03 energy without entropy= -0.116557781974E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 283( 3) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2626939E-07 (-0.1243519E-05)
number of electron 53.9999998 magnetization 0.0000009
augmentation part 2.4828268 magnetization 0.0000006
free energy = -0.116545785637E+03 energy without entropy= -0.116557782177E+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 -93.7797 2 -58.4205 3 -58.8387 4 -59.5796 5 -59.5344
6 -59.5301 7 -41.8903 8 -42.0411 9 -42.0140 10 -41.8412
11 -41.8761 12 -41.8593 13 -41.7838 14 -41.8116 15 -41.7859
16 -41.7940 17 -41.7995 18 -41.7887 19 -80.3281 20 -80.2529
21 -80.2466
E-fermi : -6.0645 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 -25.4557 1.00000
2 -24.8022 1.00000
3 -24.7634 1.00000
4 -18.7837 1.00000
5 -17.1335 1.00000
6 -16.7105 1.00000
7 -16.4183 1.00000
8 -14.1598 1.00000
9 -12.9130 1.00000
10 -11.8490 1.00000
11 -11.5730 1.00000
12 -11.3736 1.00000
13 -10.8699 1.00000
14 -10.8260 1.00000
15 -10.6734 1.00000
16 -10.4887 1.00000
17 -10.4266 1.00000
18 -10.2212 1.00000
19 -9.6638 1.00000
20 -8.2878 1.00000
21 -7.7485 1.00000
22 -7.5386 1.00000
23 -6.9063 1.00000
24 -6.8063 1.00000
25 -6.6945 1.00004
26 -6.6057 1.00044
27 -6.2325 0.99952
28 -1.6144 -0.00000
29 -0.5467 0.00000
30 -0.1814 0.00000
31 -0.1579 0.00000
32 0.0463 0.00000
33 0.1025 0.00000
34 0.1061 0.00000
35 0.2380 0.00000
36 0.2960 0.00000
37 0.2980 0.00000
38 0.3639 0.00000
39 0.4597 0.00000
40 0.4611 0.00000
41 0.4664 0.00000
42 0.4786 0.00000
43 0.5011 0.00000
44 0.5189 0.00000
45 0.5531 0.00000
46 0.5941 0.00000
47 0.6528 0.00000
48 0.6711 0.00000
49 0.6887 0.00000
50 0.7100 0.00000
51 0.7497 0.00000
52 0.7938 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4557 1.00000
2 -24.8022 1.00000
3 -24.7634 1.00000
4 -18.7837 1.00000
5 -17.1335 1.00000
6 -16.7105 1.00000
7 -16.4183 1.00000
8 -14.1598 1.00000
9 -12.9130 1.00000
10 -11.8490 1.00000
11 -11.5730 1.00000
12 -11.3736 1.00000
13 -10.8699 1.00000
14 -10.8260 1.00000
15 -10.6734 1.00000
16 -10.4887 1.00000
17 -10.4266 1.00000
18 -10.2212 1.00000
19 -9.6638 1.00000
20 -8.2878 1.00000
21 -7.7485 1.00000
22 -7.5386 1.00000
23 -6.9063 1.00000
24 -6.8063 1.00000
25 -6.6945 1.00004
26 -6.6057 1.00044
27 -6.2325 0.99952
28 -1.6144 -0.00000
29 -0.5467 0.00000
30 -0.1815 0.00000
31 -0.1579 0.00000
32 0.0463 0.00000
33 0.1025 0.00000
34 0.1061 0.00000
35 0.2379 0.00000
36 0.2958 0.00000
37 0.2979 0.00000
38 0.3639 0.00000
39 0.4596 0.00000
40 0.4610 0.00000
41 0.4663 0.00000
42 0.4785 0.00000
43 0.5011 0.00000
44 0.5189 0.00000
45 0.5528 0.00000
46 0.5939 0.00000
47 0.6526 0.00000
48 0.6709 0.00000
49 0.6885 0.00000
50 0.7099 0.00000
51 0.7496 0.00000
52 0.7937 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.559 -5.958 -0.685 1.213 -0.108 0.293 -0.512 0.048
-5.958 3.259 0.500 -0.894 0.078 -0.198 0.347 -0.032
-0.685 0.500 5.205 0.604 0.019 -1.630 -0.308 -0.008
1.213 -0.894 0.604 5.394 0.252 -0.308 -1.686 -0.124
-0.108 0.078 0.019 0.252 5.546 -0.008 -0.124 -1.786
0.293 -0.198 -1.630 -0.308 -0.008 0.534 0.134 0.002
-0.512 0.347 -0.308 -1.686 -0.124 0.134 0.549 0.052
0.048 -0.032 -0.008 -0.124 -1.786 0.002 0.052 0.601
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
------------------------ 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 1141.25588 2166.82266 1313.27823 -41.70932 -212.15375 -227.68574
Hartree 1716.42530 2758.13871 2064.54532 -50.02069 -186.19224 -191.92930
E(xc) -215.73921 -215.43519 -215.60672 0.22326 -0.02171 0.02250
Local -3416.51442 -5492.58754 -3951.76620 91.04518 400.63456 418.39157
n-local -88.28709 -93.60880 -95.47484 -2.32177 -1.56300 -1.80881
augment 13.68251 15.28250 15.67639 0.59271 0.21190 0.41210
Kinetic 845.19182 857.34943 865.13385 2.15999 -0.96495 2.58354
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0410520 -3.0940844 -3.2698258 -0.0306341 -0.0491912 -0.0141476
in kB -0.4060254 -0.4131060 -0.4365701 -0.0040901 -0.0065678 -0.0018889
external PRESSURE = -0.4185671 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
-----------------------------------------------------------------------------------------------
-.903E+01 -.333E+02 0.508E+02 0.906E+01 0.342E+02 -.529E+02 -.414E-01 -.870E+00 0.215E+01 0.201E-02 -.130E-02 -.746E-04
0.183E+02 -.462E+01 0.142E+03 -.190E+02 0.225E+01 -.140E+03 0.668E+00 0.231E+01 -.219E+01 0.265E-02 -.525E-02 0.390E-03
-.652E+02 -.184E+03 0.895E+02 0.654E+02 0.184E+03 -.896E+02 -.160E+00 -.386E+00 0.136E+00 0.403E-02 0.222E-02 -.703E-03
0.817E+02 0.214E+03 -.740E+02 -.835E+02 -.219E+03 0.777E+02 0.173E+01 0.507E+01 -.379E+01 -.221E-02 0.283E-04 -.342E-02
-.232E+03 0.705E+02 0.239E+02 0.237E+03 -.728E+02 -.262E+02 -.580E+01 0.231E+01 0.234E+01 0.194E-02 0.155E-02 0.275E-02
0.220E+03 -.974E+02 -.348E+02 -.226E+03 0.995E+02 0.341E+02 0.625E+01 -.202E+01 0.732E+00 0.117E-02 -.245E-02 -.959E-03
0.192E+02 0.184E+02 0.807E+02 -.209E+02 -.209E+02 -.855E+02 0.169E+01 0.242E+01 0.474E+01 0.774E-03 -.327E-03 0.361E-03
-.122E+02 -.495E+02 0.626E+02 0.127E+02 0.523E+02 -.675E+02 -.485E+00 -.282E+01 0.488E+01 0.475E-03 -.205E-03 0.679E-03
-.305E+02 -.618E+02 -.308E+02 0.323E+02 0.646E+02 0.354E+02 -.181E+01 -.275E+01 -.465E+01 0.466E-03 0.917E-05 0.634E-04
-.379E+02 0.731E+02 -.186E+02 0.422E+02 -.765E+02 0.195E+02 -.435E+01 0.337E+01 -.910E+00 -.145E-03 -.420E-03 -.883E-03
0.374E+02 0.192E+02 -.700E+02 -.393E+02 -.174E+02 0.749E+02 0.186E+01 -.180E+01 -.495E+01 -.314E-03 -.137E-04 -.111E-03
0.587E+02 0.622E+02 0.222E+02 -.628E+02 -.652E+02 -.246E+02 0.409E+01 0.300E+01 0.248E+01 -.627E-03 0.593E-03 -.466E-03
-.378E+02 0.753E+02 -.132E+01 0.378E+02 -.809E+02 0.147E+01 -.673E-01 0.556E+01 -.154E+00 0.980E-03 0.229E-03 0.131E-02
-.507E+02 -.703E+01 0.635E+02 0.515E+02 0.868E+01 -.688E+02 -.799E+00 -.164E+01 0.526E+01 0.540E-04 -.279E-03 0.288E-03
-.802E+02 -.141E+02 -.355E+02 0.845E+02 0.160E+02 0.386E+02 -.432E+01 -.192E+01 -.310E+01 0.667E-04 0.858E-03 -.248E-03
0.765E+02 0.340E+02 -.653E+01 -.799E+02 -.384E+02 0.631E+01 0.343E+01 0.436E+01 0.219E+00 -.359E-03 -.117E-02 0.551E-03
0.451E+02 -.505E+02 -.569E+02 -.467E+02 0.537E+02 0.613E+02 0.156E+01 -.328E+01 -.434E+01 -.109E-03 0.565E-03 0.488E-03
0.439E+02 -.518E+02 0.467E+02 -.445E+02 0.547E+02 -.514E+02 0.588E+00 -.294E+01 0.468E+01 -.130E-03 -.824E-03 -.829E-03
0.806E+02 0.144E+03 0.207E+03 -.840E+02 -.143E+03 -.241E+03 0.337E+01 -.101E+01 0.341E+02 0.441E-04 0.369E-02 -.328E-02
-.145E+03 -.332E+02 -.207E+03 0.141E+03 0.442E+02 0.240E+03 0.432E+01 -.110E+02 -.329E+02 0.575E-02 -.518E-02 0.760E-02
0.254E+02 -.115E+03 -.229E+03 -.669E+01 0.120E+03 0.258E+03 -.187E+02 -.470E+01 -.297E+02 0.102E-01 -.748E-02 -.453E-02
-----------------------------------------------------------------------------------------------
0.696E+01 0.873E+01 0.249E+02 -.284E-13 0.568E-13 -.171E-12 -.698E+01 -.873E+01 -.249E+02 0.267E-01 -.151E-01 -.103E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23623 10.44189 10.27045 -0.014914 0.001562 0.024058
6.41994 11.40571 8.68945 -0.025332 -0.063180 0.005016
6.93270 12.64284 8.62855 0.015762 0.066554 -0.018090
5.21674 7.94057 10.64246 0.008160 -0.004539 -0.000440
8.85433 9.74502 10.53573 -0.001162 -0.001000 -0.000114
3.95789 11.59082 11.19041 0.002625 0.012690 -0.012988
6.08914 10.93432 7.75630 -0.000700 0.007709 -0.005610
7.02784 13.19079 7.68522 -0.001693 -0.009717 0.006319
7.28144 13.17078 9.52167 0.002347 -0.003993 0.010782
6.08043 7.27836 10.82072 -0.004813 0.005391 -0.000685
4.84998 8.30677 11.61635 -0.003121 0.001276 -0.006230
4.41918 7.35729 10.15858 0.009169 -0.002148 0.011606
8.86147 8.64208 10.56539 0.001391 0.009505 -0.003145
9.00116 10.07107 9.49125 -0.009217 0.009953 0.010980
9.69505 10.11890 11.13886 -0.002624 -0.016214 -0.004647
3.28289 10.71862 11.14545 0.006867 0.005726 -0.005965
3.65395 12.22711 12.03425 -0.000915 -0.004715 -0.004217
3.84791 12.16966 10.25621 0.006754 -0.005745 0.017782
5.57575 9.01187 9.76852 0.003251 -0.002133 0.010575
7.64906 10.25960 11.09520 0.015305 -0.005692 -0.018860
5.30873 11.19129 11.40996 -0.007139 -0.001290 -0.016126
-----------------------------------------------------------------------------------
total drift: 0.007134 -0.014929 0.001515
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5457856373 eV
energy without entropy= -116.5577821771 energy(sigma->0) = -116.54978448
d Force = 0.7426081E-04[ 0.262E-04, 0.122E-03] d Energy = 0.7509985E-04-0.839E-06
d Force =-0.1562821E+00[-0.156E+00,-0.157E+00] d Ewald =-0.1562822E+00 0.948E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 284( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1033995E-03 (-0.5872631E-03)
number of electron 53.9999999 magnetization 0.0000008
augmentation part 2.4831135 magnetization 0.0000006
free energy = -0.116545889063E+03 energy without entropy= -0.116557887108E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 284( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4457095E-05 (-0.1115417E-04)
number of electron 53.9999999 magnetization 0.0000007
augmentation part 2.4830149 magnetization 0.0000007
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1903
1.1903
free energy = -0.116545893520E+03 energy without entropy= -0.116557891385E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 284( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.7572348E-06 (-0.5886091E-06)
number of electron 53.9999999 magnetization 0.0000007
augmentation part 2.4830149 magnetization 0.0000007
free energy = -0.116545892763E+03 energy without entropy= -0.116557890511E+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 -93.7796 2 -58.4209 3 -58.8392 4 -59.5789 5 -59.5347
6 -59.5289 7 -41.8901 8 -42.0425 9 -42.0154 10 -41.8420
11 -41.8763 12 -41.8600 13 -41.7862 14 -41.8136 15 -41.7884
16 -41.7962 17 -41.8012 18 -41.7904 19 -80.3269 20 -80.2544
21 -80.2457
E-fermi : -6.0646 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 -25.4563 1.00000
2 -24.8030 1.00000
3 -24.7643 1.00000
4 -18.7797 1.00000
5 -17.1348 1.00000
6 -16.7108 1.00000
7 -16.4203 1.00000
8 -14.1607 1.00000
9 -12.9135 1.00000
10 -11.8488 1.00000
11 -11.5744 1.00000
12 -11.3737 1.00000
13 -10.8704 1.00000
14 -10.8265 1.00000
15 -10.6748 1.00000
16 -10.4903 1.00000
17 -10.4279 1.00000
18 -10.2230 1.00000
19 -9.6612 1.00000
20 -8.2892 1.00000
21 -7.7487 1.00000
22 -7.5385 1.00000
23 -6.9041 1.00000
24 -6.8063 1.00000
25 -6.6943 1.00004
26 -6.6057 1.00044
27 -6.2325 0.99952
28 -1.6167 -0.00000
29 -0.5470 0.00000
30 -0.1826 0.00000
31 -0.1573 0.00000
32 0.0464 0.00000
33 0.1032 0.00000
34 0.1044 0.00000
35 0.2361 0.00000
36 0.2964 0.00000
37 0.2997 0.00000
38 0.3635 0.00000
39 0.4571 0.00000
40 0.4614 0.00000
41 0.4665 0.00000
42 0.4786 0.00000
43 0.5025 0.00000
44 0.5184 0.00000
45 0.5523 0.00000
46 0.5932 0.00000
47 0.6495 0.00000
48 0.6714 0.00000
49 0.6905 0.00000
50 0.7103 0.00000
51 0.7484 0.00000
52 0.7950 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 -24.8030 1.00000
3 -24.7643 1.00000
4 -18.7797 1.00000
5 -17.1348 1.00000
6 -16.7108 1.00000
7 -16.4203 1.00000
8 -14.1607 1.00000
9 -12.9135 1.00000
10 -11.8488 1.00000
11 -11.5744 1.00000
12 -11.3737 1.00000
13 -10.8704 1.00000
14 -10.8265 1.00000
15 -10.6748 1.00000
16 -10.4903 1.00000
17 -10.4279 1.00000
18 -10.2230 1.00000
19 -9.6612 1.00000
20 -8.2892 1.00000
21 -7.7487 1.00000
22 -7.5385 1.00000
23 -6.9041 1.00000
24 -6.8063 1.00000
25 -6.6943 1.00004
26 -6.6057 1.00044
27 -6.2325 0.99952
28 -1.6167 -0.00000
29 -0.5469 0.00000
30 -0.1825 0.00000
31 -0.1573 0.00000
32 0.0464 0.00000
33 0.1031 0.00000
34 0.1044 0.00000
35 0.2360 0.00000
36 0.2963 0.00000
37 0.2996 0.00000
38 0.3635 0.00000
39 0.4570 0.00000
40 0.4613 0.00000
41 0.4665 0.00000
42 0.4785 0.00000
43 0.5025 0.00000
44 0.5183 0.00000
45 0.5522 0.00000
46 0.5930 0.00000
47 0.6494 0.00000
48 0.6713 0.00000
49 0.6903 0.00000
50 0.7102 0.00000
51 0.7483 0.00000
52 0.7949 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.560 -5.959 -0.684 1.213 -0.104 0.293 -0.512 0.046
-5.959 3.260 0.500 -0.895 0.076 -0.198 0.347 -0.032
-0.684 0.500 5.205 0.604 0.018 -1.630 -0.308 -0.008
1.213 -0.895 0.604 5.393 0.254 -0.308 -1.686 -0.124
-0.104 0.076 0.018 0.254 5.549 -0.008 -0.124 -1.787
0.293 -0.198 -1.630 -0.308 -0.008 0.534 0.134 0.002
-0.512 0.347 -0.308 -1.686 -0.124 0.134 0.549 0.052
0.046 -0.032 -0.008 -0.124 -1.787 0.002 0.052 0.602
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ 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 1141.34224 2166.92560 1313.20554 -42.01822 -212.22179 -227.74513
Hartree 1716.43862 2758.30161 2064.47104 -50.18787 -186.24585 -191.99826
E(xc) -215.74371 -215.43951 -215.61101 0.22302 -0.02184 0.02236
Local -3416.60497 -5492.86823 -3951.60327 91.49775 400.75525 418.52307
n-local -88.29063 -93.61972 -95.49032 -2.32716 -1.56276 -1.80700
augment 13.68341 15.28329 15.67796 0.59371 0.21179 0.41202
Kinetic 845.21020 857.37032 865.16027 2.17846 -0.96164 2.58500
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0206990 -3.1025069 -3.2456414 -0.0403097 -0.0468415 -0.0079297
in kB -0.4033080 -0.4142305 -0.4333411 -0.0053819 -0.0062540 -0.0010587
external PRESSURE = -0.4169599 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
-----------------------------------------------------------------------------------------------
-.899E+01 -.333E+02 0.507E+02 0.901E+01 0.342E+02 -.528E+02 -.490E-01 -.867E+00 0.215E+01 0.116E-02 -.397E-03 0.173E-02
0.183E+02 -.472E+01 0.142E+03 -.190E+02 0.236E+01 -.140E+03 0.674E+00 0.233E+01 -.220E+01 0.373E-02 0.277E-02 0.226E-03
-.652E+02 -.184E+03 0.895E+02 0.653E+02 0.184E+03 -.896E+02 -.165E+00 -.399E+00 0.137E+00 0.619E-03 -.350E-02 0.931E-03
0.817E+02 0.214E+03 -.740E+02 -.834E+02 -.219E+03 0.778E+02 0.173E+01 0.507E+01 -.379E+01 -.134E-02 0.725E-03 -.154E-02
-.232E+03 0.705E+02 0.239E+02 0.237E+03 -.728E+02 -.263E+02 -.580E+01 0.232E+01 0.235E+01 0.109E-02 0.807E-03 0.247E-02
0.220E+03 -.974E+02 -.348E+02 -.226E+03 0.995E+02 0.341E+02 0.626E+01 -.202E+01 0.734E+00 0.142E-02 -.217E-02 0.987E-03
0.192E+02 0.184E+02 0.807E+02 -.209E+02 -.208E+02 -.855E+02 0.169E+01 0.242E+01 0.474E+01 0.494E-03 0.688E-04 -.505E-04
-.122E+02 -.495E+02 0.626E+02 0.127E+02 0.523E+02 -.675E+02 -.486E+00 -.282E+01 0.489E+01 0.288E-03 -.368E-04 0.286E-04
-.305E+02 -.618E+02 -.308E+02 0.323E+02 0.646E+02 0.355E+02 -.182E+01 -.275E+01 -.466E+01 0.257E-03 -.115E-03 0.294E-03
-.379E+02 0.731E+02 -.186E+02 0.423E+02 -.765E+02 0.195E+02 -.435E+01 0.337E+01 -.912E+00 0.143E-03 -.341E-03 -.360E-03
0.375E+02 0.192E+02 -.699E+02 -.393E+02 -.174E+02 0.749E+02 0.187E+01 -.181E+01 -.495E+01 -.165E-03 0.187E-03 0.169E-03
0.587E+02 0.622E+02 0.222E+02 -.628E+02 -.652E+02 -.246E+02 0.409E+01 0.300E+01 0.248E+01 -.547E-03 0.307E-03 -.337E-03
-.378E+02 0.754E+02 -.128E+01 0.378E+02 -.809E+02 0.143E+01 -.651E-01 0.556E+01 -.151E+00 0.552E-03 -.147E-03 0.932E-03
-.507E+02 -.708E+01 0.635E+02 0.515E+02 0.874E+01 -.688E+02 -.801E+00 -.164E+01 0.526E+01 0.190E-03 -.153E-03 0.495E-04
-.802E+02 -.140E+02 -.355E+02 0.845E+02 0.159E+02 0.386E+02 -.432E+01 -.192E+01 -.310E+01 0.178E-03 0.650E-03 0.163E-03
0.765E+02 0.340E+02 -.649E+01 -.800E+02 -.384E+02 0.626E+01 0.343E+01 0.437E+01 0.222E+00 -.222E-03 -.805E-03 0.514E-03
0.452E+02 -.504E+02 -.570E+02 -.467E+02 0.537E+02 0.613E+02 0.157E+01 -.328E+01 -.435E+01 0.234E-04 0.314E-03 0.533E-03
0.439E+02 -.519E+02 0.467E+02 -.444E+02 0.548E+02 -.514E+02 0.586E+00 -.294E+01 0.468E+01 -.123E-03 -.313E-03 -.644E-03
0.806E+02 0.144E+03 0.207E+03 -.840E+02 -.143E+03 -.241E+03 0.337E+01 -.102E+01 0.341E+02 -.466E-03 0.226E-02 -.258E-02
-.145E+03 -.333E+02 -.207E+03 0.141E+03 0.443E+02 0.240E+03 0.431E+01 -.110E+02 -.329E+02 -.118E-02 -.880E-03 0.907E-02
0.254E+02 -.115E+03 -.229E+03 -.667E+01 0.120E+03 0.258E+03 -.187E+02 -.470E+01 -.296E+02 0.741E-02 -.303E-02 0.254E-02
-----------------------------------------------------------------------------------------------
0.698E+01 0.873E+01 0.249E+02 -.142E-13 0.568E-13 -.171E-12 -.699E+01 -.874E+01 -.249E+02 0.135E-01 -.381E-02 0.151E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23624 10.44184 10.27071 -0.022747 0.003081 0.018611
6.41956 11.40543 8.68949 -0.011619 -0.032436 0.002475
6.93262 12.64314 8.62846 0.002683 0.031998 -0.016676
5.21707 7.94046 10.64274 0.005908 -0.002128 -0.002249
8.85418 9.74487 10.53546 -0.001001 0.000659 0.001858
3.95773 11.59108 11.19036 0.011896 0.010130 -0.012277
6.08890 10.93430 7.75618 -0.001357 0.006887 -0.004920
7.02775 13.19079 7.68505 -0.001529 -0.008079 0.005282
7.28146 13.17065 9.52163 0.003625 -0.000566 0.012935
6.08086 7.27866 10.82126 -0.002288 0.003208 0.000577
4.84988 8.30688 11.61630 -0.003323 0.000878 -0.003647
4.41982 7.35688 10.15888 0.008164 -0.003160 0.010403
8.86087 8.64211 10.56449 0.000831 0.003323 -0.004351
9.00134 10.07168 9.49145 -0.007460 0.010639 0.005901
9.69475 10.11774 11.13913 0.001437 -0.013806 -0.002737
3.28314 10.71904 11.14476 -0.000997 -0.002032 -0.006861
3.65392 12.22663 12.03438 -0.004976 0.001312 0.003438
3.84820 12.17037 10.25678 0.004805 -0.000614 0.009362
5.57588 9.01172 9.76872 0.003808 -0.000670 0.010628
7.64917 10.25967 11.09485 0.014007 -0.004417 -0.012299
5.30846 11.19141 11.40991 0.000134 -0.004208 -0.015452
-----------------------------------------------------------------------------------
total drift: 0.006923 -0.014679 0.002655
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5458927630 eV
energy without entropy= -116.5578905113 energy(sigma->0) = -116.54989201
d Force = 0.1068442E-03[ 0.844E-04, 0.129E-03] d Energy = 0.1071256E-03-0.281E-06
d Force =-0.1165935E+00[-0.116E+00,-0.117E+00] d Ewald =-0.1165936E+00 0.548E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000107 1 .order -0.000107 -0.000129 -0.000084
(g-gl).g = 0.613E-03 g.g = 0.670E-03 gl.gl = 0.540E-03
g(Force) = 0.670E-03 g(Stress)= 0.000E+00 ortho = 0.774E-04
gamma = 1.13446
trial = 0.17049
opt step = 0.49121 (harmonic = 0.49121) maximal distance =0.00204330
next E = -116.545972 (d E = -0.00019)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 285( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5319628E-04 (-0.2088804E-02)
number of electron 54.0000001 magnetization 0.0000006
augmentation part 2.4834662 magnetization 0.0000006
free energy = -0.116545946716E+03 energy without entropy= -0.116557946579E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 285( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1840538E-04 (-0.3787275E-04)
number of electron 54.0000001 magnetization 0.0000006
augmentation part 2.4833149 magnetization 0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1608
1.1608
free energy = -0.116545965122E+03 energy without entropy= -0.116557964163E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 285( 3) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2811671E-05 (-0.1934515E-05)
number of electron 54.0000001 magnetization 0.0000006
augmentation part 2.4833149 magnetization 0.0000004
free energy = -0.116545962310E+03 energy without entropy= -0.116557961081E+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 -93.7793 2 -58.4208 3 -58.8395 4 -59.5779 5 -59.5345
6 -59.5267 7 -41.8897 8 -42.0448 9 -42.0176 10 -41.8445
11 -41.8773 12 -41.8599 13 -41.7901 14 -41.8169 15 -41.7906
16 -41.8014 17 -41.8063 18 -41.7952 19 -80.3257 20 -80.2568
21 -80.2452
E-fermi : -6.0648 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 -25.4577 1.00000
2 -24.8046 1.00000
3 -24.7664 1.00000
4 -18.7725 1.00000
5 -17.1374 1.00000
6 -16.7115 1.00000
7 -16.4241 1.00000
8 -14.1617 1.00000
9 -12.9145 1.00000
10 -11.8486 1.00000
11 -11.5772 1.00000
12 -11.3738 1.00000
13 -10.8717 1.00000
14 -10.8271 1.00000
15 -10.6774 1.00000
16 -10.4927 1.00000
17 -10.4311 1.00000
18 -10.2264 1.00000
19 -9.6564 1.00000
20 -8.2917 1.00000
21 -7.7490 1.00000
22 -7.5383 1.00000
23 -6.8999 1.00000
24 -6.8063 1.00000
25 -6.6941 1.00004
26 -6.6059 1.00044
27 -6.2327 0.99952
28 -1.6206 -0.00000
29 -0.5470 0.00000
30 -0.1829 0.00000
31 -0.1573 0.00000
32 0.0461 0.00000
33 0.1025 0.00000
34 0.1046 0.00000
35 0.2350 0.00000
36 0.2969 0.00000
37 0.3012 0.00000
38 0.3635 0.00000
39 0.4541 0.00000
40 0.4615 0.00000
41 0.4659 0.00000
42 0.4790 0.00000
43 0.5034 0.00000
44 0.5177 0.00000
45 0.5522 0.00000
46 0.5927 0.00000
47 0.6494 0.00000
48 0.6718 0.00000
49 0.6933 0.00000
50 0.7099 0.00000
51 0.7482 0.00000
52 0.7950 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4577 1.00000
2 -24.8046 1.00000
3 -24.7664 1.00000
4 -18.7725 1.00000
5 -17.1374 1.00000
6 -16.7115 1.00000
7 -16.4241 1.00000
8 -14.1617 1.00000
9 -12.9145 1.00000
10 -11.8486 1.00000
11 -11.5772 1.00000
12 -11.3738 1.00000
13 -10.8717 1.00000
14 -10.8271 1.00000
15 -10.6774 1.00000
16 -10.4927 1.00000
17 -10.4311 1.00000
18 -10.2264 1.00000
19 -9.6564 1.00000
20 -8.2917 1.00000
21 -7.7490 1.00000
22 -7.5383 1.00000
23 -6.8999 1.00000
24 -6.8063 1.00000
25 -6.6941 1.00004
26 -6.6059 1.00044
27 -6.2327 0.99952
28 -1.6206 -0.00000
29 -0.5470 0.00000
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49 0.6933 0.00000
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51 0.7481 0.00000
52 0.7950 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
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0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
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0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
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total augmentation occupancy for first ion, spin component: 1
11.564 -5.961 -0.684 1.213 -0.099 0.293 -0.512 0.044
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-0.684 0.499 5.204 0.604 0.015 -1.630 -0.308 -0.007
1.213 -0.895 0.604 5.392 0.256 -0.308 -1.685 -0.125
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0.293 -0.198 -1.630 -0.308 -0.007 0.534 0.134 0.002
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total augmentation occupancy for first ion, spin component: 2
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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 1141.50407 2167.11952 1313.06839 -42.59920 -212.34991 -227.85686
Hartree 1716.45847 2758.61505 2064.33692 -50.50799 -186.35012 -192.13161
E(xc) -215.75171 -215.44719 -215.61855 0.22250 -0.02208 0.02206
Local -3416.76713 -5493.40698 -3951.29593 92.35085 400.98581 418.77264
n-local -88.30074 -93.64335 -95.52298 -2.33718 -1.56129 -1.80202
augment 13.68521 15.28479 15.68112 0.59553 0.21151 0.41172
Kinetic 845.25032 857.41028 865.21679 2.21289 -0.95608 2.58735
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9773689 -3.1237327 -3.1900766 -0.0625901 -0.0421759 0.0032891
in kB -0.3975227 -0.4170645 -0.4259224 -0.0083567 -0.0056311 0.0004391
external PRESSURE = -0.4135032 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
-----------------------------------------------------------------------------------------------
-.891E+01 -.334E+02 0.506E+02 0.893E+01 0.342E+02 -.527E+02 -.658E-01 -.861E+00 0.215E+01 0.113E-02 -.391E-03 0.337E-02
0.183E+02 -.488E+01 0.142E+03 -.190E+02 0.255E+01 -.140E+03 0.685E+00 0.235E+01 -.220E+01 0.630E-02 0.421E-02 0.272E-03
-.651E+02 -.184E+03 0.895E+02 0.652E+02 0.184E+03 -.896E+02 -.173E+00 -.424E+00 0.138E+00 0.147E-02 -.503E-02 0.133E-02
0.817E+02 0.214E+03 -.740E+02 -.834E+02 -.219E+03 0.778E+02 0.173E+01 0.507E+01 -.379E+01 -.371E-02 0.149E-02 -.344E-02
-.232E+03 0.706E+02 0.240E+02 0.237E+03 -.729E+02 -.263E+02 -.580E+01 0.232E+01 0.236E+01 0.140E-02 0.221E-02 0.523E-02
0.220E+03 -.975E+02 -.348E+02 -.226E+03 0.995E+02 0.340E+02 0.627E+01 -.203E+01 0.736E+00 0.213E-02 -.386E-02 0.145E-02
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-.122E+02 -.495E+02 0.626E+02 0.127E+02 0.523E+02 -.675E+02 -.486E+00 -.282E+01 0.489E+01 0.517E-03 0.749E-04 -.102E-04
-.305E+02 -.618E+02 -.308E+02 0.324E+02 0.645E+02 0.355E+02 -.182E+01 -.275E+01 -.466E+01 0.431E-03 0.927E-05 0.637E-03
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0.375E+02 0.192E+02 -.699E+02 -.394E+02 -.174E+02 0.749E+02 0.187E+01 -.181E+01 -.495E+01 -.528E-03 0.453E-03 0.251E-03
0.586E+02 0.622E+02 0.222E+02 -.627E+02 -.652E+02 -.246E+02 0.409E+01 0.300E+01 0.248E+01 -.110E-02 0.724E-03 -.654E-03
-.377E+02 0.754E+02 -.121E+01 0.378E+02 -.810E+02 0.134E+01 -.614E-01 0.557E+01 -.146E+00 0.962E-03 -.292E-03 0.185E-02
-.508E+02 -.718E+01 0.635E+02 0.516E+02 0.884E+01 -.688E+02 -.804E+00 -.165E+01 0.526E+01 0.274E-03 -.174E-03 0.850E-04
-.802E+02 -.139E+02 -.356E+02 0.846E+02 0.158E+02 0.387E+02 -.432E+01 -.191E+01 -.311E+01 0.254E-03 0.136E-02 0.364E-03
0.766E+02 0.341E+02 -.641E+01 -.800E+02 -.384E+02 0.617E+01 0.343E+01 0.438E+01 0.229E+00 -.432E-03 -.142E-02 0.947E-03
0.452E+02 -.504E+02 -.570E+02 -.468E+02 0.537E+02 0.614E+02 0.157E+01 -.328E+01 -.436E+01 -.530E-05 0.616E-03 0.952E-03
0.438E+02 -.520E+02 0.467E+02 -.444E+02 0.549E+02 -.514E+02 0.582E+00 -.295E+01 0.469E+01 -.291E-03 -.631E-03 -.115E-02
0.807E+02 0.144E+03 0.207E+03 -.840E+02 -.143E+03 -.241E+03 0.338E+01 -.102E+01 0.341E+02 -.286E-02 0.555E-02 -.539E-02
-.145E+03 -.335E+02 -.207E+03 0.141E+03 0.445E+02 0.240E+03 0.428E+01 -.110E+02 -.329E+02 -.278E-02 -.174E-02 0.185E-01
0.253E+02 -.115E+03 -.229E+03 -.663E+01 0.120E+03 0.258E+03 -.187E+02 -.471E+01 -.296E+02 0.135E-01 -.608E-02 0.360E-02
-----------------------------------------------------------------------------------------------
0.700E+01 0.874E+01 0.248E+02 -.853E-13 0.000E+00 0.227E-12 -.701E+01 -.875E+01 -.248E+02 0.176E-01 -.350E-02 0.272E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23627 10.44175 10.27119 -0.036924 0.004809 0.006573
6.41883 11.40491 8.68958 0.015514 0.030422 -0.001065
6.93248 12.64370 8.62827 -0.024380 -0.038127 -0.014087
5.21771 7.94027 10.64327 0.002139 0.002454 -0.004436
8.85390 9.74460 10.53494 -0.001332 0.003155 0.004827
3.95744 11.59156 11.19027 0.029529 0.004951 -0.011158
6.08845 10.93425 7.75595 -0.002656 0.005588 -0.003536
7.02757 13.19078 7.68474 -0.001177 -0.004676 0.002589
7.28149 13.17040 9.52154 0.005707 0.005491 0.017153
6.08168 7.27922 10.82227 0.002495 -0.000920 0.003050
4.84970 8.30708 11.61622 -0.003618 0.000166 0.001410
4.42102 7.35610 10.15944 0.005570 -0.005529 0.008154
8.85973 8.64217 10.56281 -0.000210 -0.008154 -0.006447
9.00169 10.07283 9.49182 -0.004372 0.011825 -0.003546
9.69419 10.11557 11.13963 0.009601 -0.008978 0.001223
3.28360 10.71984 11.14346 -0.015177 -0.015871 -0.008235
3.65386 12.22571 12.03463 -0.012196 0.012201 0.017269
3.84873 12.17170 10.25785 0.001007 0.008631 -0.005971
5.57613 9.01144 9.76910 0.005490 0.002532 0.009349
7.64937 10.25980 11.09418 0.010169 -0.000784 0.000776
5.30797 11.19164 11.40983 0.014822 -0.009186 -0.013892
-----------------------------------------------------------------------------------
total drift: 0.007339 -0.015182 0.001995
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5459623102 eV
energy without entropy= -116.5579610807 energy(sigma->0) = -116.54996190
d Force = 0.7564338E-04[-0.750E-05, 0.159E-03] d Energy = 0.6954722E-04 0.610E-05
d Force =-0.2185718E+00[-0.218E+00,-0.219E+00] d Ewald =-0.2185722E+00 0.364E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 286( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6684942E-04 (-0.9006461E-03)
number of electron 54.0000002 magnetization 0.0000005
augmentation part 2.4836719 magnetization 0.0000004
free energy = -0.116546031971E+03 energy without entropy= -0.116558032767E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 286( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.7760677E-05 (-0.1614972E-04)
number of electron 54.0000002 magnetization 0.0000004
augmentation part 2.4836854 magnetization 0.0000006
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3085
1.3085
free energy = -0.116546039732E+03 energy without entropy= -0.116558037126E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 286( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4329004E-06 (-0.6691291E-06)
number of electron 54.0000002 magnetization 0.0000004
augmentation part 2.4836854 magnetization 0.0000006
free energy = -0.116546040165E+03 energy without entropy= -0.116558038192E+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 -93.7795 2 -58.4198 3 -58.8384 4 -59.5774 5 -59.5331
6 -59.5270 7 -41.8863 8 -42.0448 9 -42.0122 10 -41.8447
11 -41.8769 12 -41.8610 13 -41.7902 14 -41.8163 15 -41.7919
16 -41.8007 17 -41.8055 18 -41.7982 19 -80.3259 20 -80.2563
21 -80.2482
E-fermi : -6.0652 XC(G=0): -0.2579 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4602 1.00000
2 -24.8061 1.00000
3 -24.7704 1.00000
4 -18.7714 1.00000
5 -17.1387 1.00000
6 -16.7120 1.00000
7 -16.4252 1.00000
8 -14.1588 1.00000
9 -12.9150 1.00000
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12 -11.3733 1.00000
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18 -10.2287 1.00000
19 -9.6539 1.00000
20 -8.2905 1.00000
21 -7.7486 1.00000
22 -7.5382 1.00000
23 -6.8992 1.00000
24 -6.8056 1.00000
25 -6.6939 1.00004
26 -6.6065 1.00044
27 -6.2332 0.99952
28 -1.6183 -0.00000
29 -0.5466 0.00000
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31 -0.1571 0.00000
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49 0.6960 0.00000
50 0.7088 0.00000
51 0.7477 0.00000
52 0.7949 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4602 1.00000
2 -24.8061 1.00000
3 -24.7704 1.00000
4 -18.7714 1.00000
5 -17.1387 1.00000
6 -16.7120 1.00000
7 -16.4252 1.00000
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14 -10.8278 1.00000
15 -10.6786 1.00000
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17 -10.4326 1.00000
18 -10.2287 1.00000
19 -9.6539 1.00000
20 -8.2905 1.00000
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22 -7.5382 1.00000
23 -6.8992 1.00000
24 -6.8056 1.00000
25 -6.6939 1.00004
26 -6.6065 1.00044
27 -6.2332 0.99952
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32 0.0464 0.00000
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47 0.6479 0.00000
48 0.6736 0.00000
49 0.6961 0.00000
50 0.7088 0.00000
51 0.7477 0.00000
52 0.7949 0.00000
--------------------------------------------------------------------------------------------------------
soft 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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27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
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0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
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0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
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total augmentation occupancy for first ion, spin component: 1
11.567 -5.963 -0.682 1.215 -0.102 0.292 -0.513 0.045
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-0.682 0.498 5.207 0.608 0.014 -1.631 -0.309 -0.006
1.215 -0.896 0.608 5.392 0.252 -0.309 -1.685 -0.123
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0.292 -0.198 -1.631 -0.309 -0.007 0.535 0.135 0.002
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total augmentation occupancy for first ion, spin component: 2
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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 1141.60315 2167.51530 1312.88466 -43.01316 -212.46876 -228.06886
Hartree 1716.49331 2758.90192 2064.28200 -50.73015 -186.46939 -192.21220
E(xc) -215.75751 -215.45303 -215.62457 0.22221 -0.02268 0.02230
Local -3416.88873 -5494.07138 -3951.06798 92.95905 401.21151 419.05064
n-local -88.31170 -93.64857 -95.53813 -2.34271 -1.55221 -1.81025
augment 13.68735 15.28480 15.68429 0.59692 0.21100 0.41246
Kinetic 845.27866 857.41704 865.26192 2.23741 -0.95214 2.59513
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9513198 -3.1097615 -3.1736630 -0.0704308 -0.0426657 -0.0107787
in kB -0.3940448 -0.4151991 -0.4237309 -0.0094036 -0.0056965 -0.0014391
external PRESSURE = -0.4109916 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
-----------------------------------------------------------------------------------------------
-.891E+01 -.334E+02 0.505E+02 0.893E+01 0.342E+02 -.527E+02 -.445E-01 -.862E+00 0.214E+01 -.125E-02 -.214E-03 0.272E-02
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-.650E+02 -.184E+03 0.895E+02 0.652E+02 0.184E+03 -.896E+02 -.167E+00 -.419E+00 0.148E+00 0.175E-02 0.841E-03 0.281E-02
0.817E+02 0.214E+03 -.741E+02 -.834E+02 -.219E+03 0.779E+02 0.172E+01 0.507E+01 -.379E+01 -.272E-02 0.187E-02 -.161E-02
-.232E+03 0.706E+02 0.240E+02 0.237E+03 -.729E+02 -.264E+02 -.580E+01 0.232E+01 0.236E+01 0.120E-03 0.103E-02 0.352E-02
0.220E+03 -.975E+02 -.348E+02 -.226E+03 0.996E+02 0.340E+02 0.627E+01 -.203E+01 0.744E+00 0.676E-04 -.284E-02 0.220E-02
0.192E+02 0.184E+02 0.807E+02 -.209E+02 -.208E+02 -.855E+02 0.169E+01 0.242E+01 0.474E+01 0.116E-03 -.241E-03 0.250E-03
-.122E+02 -.495E+02 0.626E+02 0.127E+02 0.523E+02 -.675E+02 -.487E+00 -.282E+01 0.489E+01 0.305E-03 0.349E-03 0.703E-04
-.305E+02 -.618E+02 -.308E+02 0.324E+02 0.645E+02 0.355E+02 -.182E+01 -.274E+01 -.466E+01 -.735E-04 -.389E-04 0.193E-03
-.380E+02 0.731E+02 -.187E+02 0.423E+02 -.765E+02 0.196E+02 -.436E+01 0.336E+01 -.917E+00 -.299E-03 -.238E-03 -.409E-03
0.375E+02 0.192E+02 -.699E+02 -.394E+02 -.174E+02 0.749E+02 0.187E+01 -.181E+01 -.495E+01 -.343E-03 0.528E-03 0.850E-04
0.586E+02 0.623E+02 0.221E+02 -.627E+02 -.653E+02 -.246E+02 0.409E+01 0.301E+01 0.248E+01 -.708E-03 0.643E-03 -.336E-03
-.377E+02 0.754E+02 -.115E+01 0.378E+02 -.810E+02 0.128E+01 -.588E-01 0.557E+01 -.142E+00 0.430E-03 -.199E-03 0.124E-02
-.508E+02 -.724E+01 0.635E+02 0.516E+02 0.891E+01 -.688E+02 -.806E+00 -.166E+01 0.526E+01 0.669E-04 -.212E-03 0.101E-03
-.802E+02 -.138E+02 -.357E+02 0.846E+02 0.157E+02 0.388E+02 -.432E+01 -.190E+01 -.312E+01 0.101E-03 0.858E-03 0.403E-03
0.766E+02 0.340E+02 -.636E+01 -.800E+02 -.384E+02 0.612E+01 0.343E+01 0.438E+01 0.232E+00 0.297E-03 -.162E-03 0.750E-03
0.452E+02 -.504E+02 -.571E+02 -.468E+02 0.536E+02 0.614E+02 0.157E+01 -.327E+01 -.436E+01 0.248E-03 -.266E-03 -.287E-04
0.438E+02 -.520E+02 0.467E+02 -.444E+02 0.550E+02 -.514E+02 0.582E+00 -.296E+01 0.469E+01 -.270E-03 -.810E-03 -.598E-04
0.807E+02 0.144E+03 0.207E+03 -.840E+02 -.143E+03 -.241E+03 0.337E+01 -.102E+01 0.341E+02 -.506E-02 0.274E-02 -.365E-02
-.145E+03 -.336E+02 -.207E+03 0.141E+03 0.446E+02 0.240E+03 0.428E+01 -.110E+02 -.328E+02 -.856E-02 -.216E-03 0.101E-01
0.253E+02 -.115E+03 -.229E+03 -.664E+01 0.120E+03 0.258E+03 -.187E+02 -.471E+01 -.296E+02 0.133E-02 0.868E-04 0.808E-02
-----------------------------------------------------------------------------------------------
0.701E+01 0.876E+01 0.248E+02 0.142E-13 -.284E-13 0.000E+00 -.699E+01 -.877E+01 -.248E+02 -.140E-01 0.155E-02 0.286E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23588 10.44175 10.27158 -0.020886 0.003857 -0.009126
6.41853 11.40491 8.68962 0.011442 0.025528 -0.005499
6.93212 12.64363 8.62799 -0.017259 -0.031724 0.002741
5.21814 7.94018 10.64356 0.000738 0.004269 -0.000414
8.85370 9.74446 10.53466 0.000937 0.001650 0.001980
3.95758 11.59194 11.19008 0.022028 -0.001064 0.000312
6.08812 10.93429 7.75576 -0.001616 0.006775 0.002308
7.02744 13.19072 7.68457 -0.001713 -0.004309 0.000769
7.28158 13.17030 9.52168 0.000682 0.000218 0.005087
6.08224 7.27958 10.82296 0.005296 -0.002962 0.004561
4.84954 8.30722 11.61618 -0.003118 -0.001032 0.003365
4.42187 7.35553 10.15990 0.002962 -0.007165 0.005154
8.85898 8.64211 10.56165 -0.000775 -0.012773 -0.008136
9.00186 10.07371 9.49202 -0.001842 0.011346 -0.007059
9.69393 10.11406 11.13997 0.014141 -0.005777 0.003575
3.28373 10.72018 11.14253 -0.015558 -0.014990 -0.008823
3.65368 12.22526 12.03499 -0.011838 0.012989 0.017588
3.84909 12.17267 10.25848 0.000344 0.015118 -0.016870
5.57635 9.01128 9.76945 0.003710 0.002767 0.006794
7.64962 10.25987 11.09375 -0.002623 0.003667 0.006280
5.30782 11.19169 11.40961 0.014949 -0.006387 -0.004587
-----------------------------------------------------------------------------------
total drift: 0.007203 -0.014683 0.000062
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5460401648 eV
energy without entropy= -116.5580381923 energy(sigma->0) = -116.55003951
d Force = 0.7689815E-04[ 0.572E-04, 0.966E-04] d Energy = 0.7785466E-04-0.957E-06
d Force =-0.3111204E+00[-0.311E+00,-0.311E+00] d Ewald =-0.3111205E+00 0.462E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000078 1 .order -0.000077 -0.000097 -0.000057
(g-gl).g = 0.596E-03 g.g = 0.432E-03 gl.gl = 0.670E-03
g(Force) = 0.432E-03 g(Stress)= 0.000E+00 ortho =-0.234E-04
gamma = 0.88850
trial = 0.23464
opt step = 0.57555 (harmonic = 0.57555) maximal distance =0.00236681
next E = -116.546081 (d E = -0.00012)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 287( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1717005E-04 (-0.1915425E-02)
number of electron 54.0000004 magnetization 0.0000003
augmentation part 2.4840744 magnetization 0.0000003
free energy = -0.116546056902E+03 energy without entropy= -0.116558057168E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 287( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1844127E-04 (-0.3471714E-04)
number of electron 54.0000004 magnetization 0.0000003
augmentation part 2.4841153 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2562
1.2562
free energy = -0.116546075343E+03 energy without entropy= -0.116558069444E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 287( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.5730899E-06 (-0.1259129E-05)
number of electron 54.0000004 magnetization 0.0000003
augmentation part 2.4841153 magnetization 0.0000001
free energy = -0.116546074770E+03 energy without entropy= -0.116558069202E+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 -93.7799 2 -58.4184 3 -58.8370 4 -59.5773 5 -59.5311
6 -59.5285 7 -41.8823 8 -42.0452 9 -42.0043 10 -41.8465
11 -41.8773 12 -41.8621 13 -41.7902 14 -41.8157 15 -41.7922
16 -41.8007 17 -41.8062 18 -41.8045 19 -80.3268 20 -80.2551
21 -80.2538
E-fermi : -6.0660 XC(G=0): -0.2579 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4641 1.00000
2 -24.8084 1.00000
3 -24.7766 1.00000
4 -18.7695 1.00000
5 -17.1408 1.00000
6 -16.7131 1.00000
7 -16.4270 1.00000
8 -14.1552 1.00000
9 -12.9162 1.00000
10 -11.8509 1.00000
11 -11.5831 1.00000
12 -11.3730 1.00000
13 -10.8762 1.00000
14 -10.8289 1.00000
15 -10.6805 1.00000
16 -10.4950 1.00000
17 -10.4357 1.00000
18 -10.2323 1.00000
19 -9.6503 1.00000
20 -8.2892 1.00000
21 -7.7483 1.00000
22 -7.5383 1.00000
23 -6.8983 1.00000
24 -6.8051 1.00000
25 -6.6936 1.00004
26 -6.6078 1.00043
27 -6.2340 0.99952
28 -1.6154 -0.00000
29 -0.5458 0.00000
30 -0.1806 0.00000
31 -0.1564 0.00000
32 0.0469 0.00000
33 0.1014 0.00000
34 0.1067 0.00000
35 0.2357 0.00000
36 0.2942 0.00000
37 0.3050 0.00000
38 0.3666 0.00000
39 0.4526 0.00000
40 0.4603 0.00000
41 0.4642 0.00000
42 0.4780 0.00000
43 0.5048 0.00000
44 0.5176 0.00000
45 0.5522 0.00000
46 0.5933 0.00000
47 0.6460 0.00000
48 0.6746 0.00000
49 0.6968 0.00000
50 0.7071 0.00000
51 0.7464 0.00000
52 0.7954 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4641 1.00000
2 -24.8084 1.00000
3 -24.7766 1.00000
4 -18.7695 1.00000
5 -17.1408 1.00000
6 -16.7131 1.00000
7 -16.4270 1.00000
8 -14.1552 1.00000
9 -12.9162 1.00000
10 -11.8509 1.00000
11 -11.5831 1.00000
12 -11.3730 1.00000
13 -10.8762 1.00000
14 -10.8289 1.00000
15 -10.6805 1.00000
16 -10.4950 1.00000
17 -10.4357 1.00000
18 -10.2323 1.00000
19 -9.6503 1.00000
20 -8.2892 1.00000
21 -7.7483 1.00000
22 -7.5383 1.00000
23 -6.8983 1.00000
24 -6.8051 1.00000
25 -6.6936 1.00004
26 -6.6078 1.00043
27 -6.2340 0.99952
28 -1.6154 -0.00000
29 -0.5458 0.00000
30 -0.1807 0.00000
31 -0.1564 0.00000
32 0.0469 0.00000
33 0.1015 0.00000
34 0.1068 0.00000
35 0.2357 0.00000
36 0.2943 0.00000
37 0.3051 0.00000
38 0.3666 0.00000
39 0.4527 0.00000
40 0.4603 0.00000
41 0.4642 0.00000
42 0.4780 0.00000
43 0.5048 0.00000
44 0.5176 0.00000
45 0.5523 0.00000
46 0.5934 0.00000
47 0.6460 0.00000
48 0.6747 0.00000
49 0.6969 0.00000
50 0.7071 0.00000
51 0.7464 0.00000
52 0.7954 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.573 -5.967 -0.680 1.219 -0.108 0.291 -0.514 0.048
-5.967 3.264 0.497 -0.898 0.078 -0.197 0.348 -0.032
-0.680 0.497 5.211 0.613 0.011 -1.632 -0.311 -0.005
1.219 -0.898 0.613 5.391 0.247 -0.311 -1.685 -0.121
-0.108 0.078 0.011 0.247 5.560 -0.005 -0.121 -1.791
0.291 -0.197 -1.632 -0.311 -0.005 0.535 0.136 0.001
-0.514 0.348 -0.311 -1.685 -0.121 0.136 0.549 0.051
0.048 -0.032 -0.005 -0.121 -1.791 0.001 0.051 0.603
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000
0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
------------------------ 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 1141.74594 2168.09075 1312.61731 -43.61495 -212.64173 -228.37716
Hartree 1716.54755 2759.32115 2064.20404 -51.06078 -186.64141 -192.33193
E(xc) -215.76462 -215.46013 -215.63209 0.22177 -0.02352 0.02262
Local -3417.07221 -5495.03764 -3950.74335 93.85343 401.53880 419.45583
n-local -88.32876 -93.65647 -95.55957 -2.35127 -1.53828 -1.82168
augment 13.69011 15.28471 15.68857 0.59901 0.21019 0.41341
Kinetic 845.32216 857.43180 865.32585 2.27571 -0.94613 2.60590
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9156712 -3.0816818 -3.1550888 -0.0770866 -0.0420776 -0.0330059
in kB -0.3892852 -0.4114501 -0.4212510 -0.0102922 -0.0056180 -0.0044068
external PRESSURE = -0.4073287 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
-----------------------------------------------------------------------------------------------
-.891E+01 -.333E+02 0.505E+02 0.893E+01 0.342E+02 -.526E+02 -.132E-01 -.864E+00 0.213E+01 -.254E-02 -.161E-03 0.346E-02
0.184E+02 -.479E+01 0.142E+03 -.190E+02 0.246E+01 -.139E+03 0.677E+00 0.235E+01 -.222E+01 0.437E-03 -.214E-02 0.266E-02
-.650E+02 -.184E+03 0.895E+02 0.652E+02 0.184E+03 -.896E+02 -.158E+00 -.414E+00 0.162E+00 0.171E-02 0.513E-03 0.367E-02
0.816E+02 0.214E+03 -.741E+02 -.833E+02 -.219E+03 0.779E+02 0.172E+01 0.507E+01 -.379E+01 -.490E-02 0.267E-02 -.262E-02
-.232E+03 0.707E+02 0.241E+02 0.238E+03 -.730E+02 -.265E+02 -.580E+01 0.232E+01 0.236E+01 -.551E-03 0.182E-02 0.492E-02
0.220E+03 -.976E+02 -.348E+02 -.227E+03 0.996E+02 0.341E+02 0.627E+01 -.204E+01 0.755E+00 -.805E-03 -.395E-02 0.281E-02
0.192E+02 0.184E+02 0.807E+02 -.209E+02 -.208E+02 -.854E+02 0.169E+01 0.242E+01 0.474E+01 0.100E-03 -.250E-03 0.417E-03
-.122E+02 -.495E+02 0.626E+02 0.127E+02 0.523E+02 -.675E+02 -.489E+00 -.282E+01 0.489E+01 0.307E-03 0.401E-03 0.138E-03
-.306E+02 -.617E+02 -.308E+02 0.324E+02 0.645E+02 0.354E+02 -.182E+01 -.273E+01 -.465E+01 -.298E-03 -.874E-04 0.177E-03
-.380E+02 0.731E+02 -.187E+02 0.424E+02 -.764E+02 0.197E+02 -.436E+01 0.336E+01 -.920E+00 -.618E-03 -.397E-03 -.654E-03
0.376E+02 0.191E+02 -.699E+02 -.395E+02 -.173E+02 0.749E+02 0.188E+01 -.181E+01 -.495E+01 -.696E-03 0.804E-03 0.737E-04
0.586E+02 0.623E+02 0.221E+02 -.627E+02 -.653E+02 -.246E+02 0.409E+01 0.301E+01 0.248E+01 -.113E-02 0.100E-02 -.530E-03
-.377E+02 0.754E+02 -.106E+01 0.377E+02 -.810E+02 0.119E+01 -.552E-01 0.557E+01 -.136E+00 0.489E-03 -.362E-03 0.175E-02
-.508E+02 -.734E+01 0.635E+02 0.516E+02 0.901E+01 -.688E+02 -.808E+00 -.167E+01 0.526E+01 -.246E-04 -.232E-03 -.874E-05
-.803E+02 -.137E+02 -.357E+02 0.846E+02 0.156E+02 0.389E+02 -.433E+01 -.190E+01 -.312E+01 0.905E-04 0.132E-02 0.564E-03
0.766E+02 0.340E+02 -.629E+01 -.800E+02 -.384E+02 0.604E+01 0.343E+01 0.437E+01 0.237E+00 0.322E-03 -.282E-03 0.103E-02
0.452E+02 -.503E+02 -.571E+02 -.468E+02 0.536E+02 0.615E+02 0.157E+01 -.326E+01 -.436E+01 0.247E-03 -.321E-03 -.250E-04
0.438E+02 -.521E+02 0.467E+02 -.444E+02 0.551E+02 -.514E+02 0.582E+00 -.297E+01 0.470E+01 -.488E-03 -.112E-02 -.250E-03
0.807E+02 0.144E+03 0.207E+03 -.840E+02 -.143E+03 -.241E+03 0.335E+01 -.102E+01 0.341E+02 -.894E-02 0.446E-02 -.641E-02
-.145E+03 -.337E+02 -.207E+03 0.141E+03 0.448E+02 0.240E+03 0.428E+01 -.111E+02 -.328E+02 -.137E-01 -.973E-04 0.150E-01
0.253E+02 -.115E+03 -.229E+03 -.666E+01 0.120E+03 0.258E+03 -.187E+02 -.471E+01 -.296E+02 0.167E-02 0.254E-04 0.116E-01
-----------------------------------------------------------------------------------------------
0.700E+01 0.878E+01 0.247E+02 0.284E-13 -.114E-12 -.171E-12 -.696E+01 -.880E+01 -.247E+02 -.293E-01 0.363E-02 0.378E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23530 10.44174 10.27214 0.004071 0.002142 -0.031639
6.41810 11.40492 8.68969 0.004357 0.015055 -0.011438
6.93158 12.64354 8.62759 -0.004712 -0.018936 0.028138
5.21877 7.94004 10.64398 -0.001929 0.006930 0.005441
8.85341 9.74425 10.53425 0.003133 -0.000366 -0.002185
3.95779 11.59248 11.18981 0.011523 -0.010798 0.016970
6.08765 10.93434 7.75549 -0.000130 0.008280 0.010482
7.02725 13.19064 7.68432 -0.002369 -0.003553 -0.001915
7.28170 13.17016 9.52188 -0.006784 -0.007766 -0.013109
6.08306 7.28010 10.82396 0.008895 -0.005505 0.006432
4.84930 8.30742 11.61612 -0.002282 -0.002863 0.005696
4.42310 7.35470 10.16056 -0.000793 -0.009559 0.000717
8.85790 8.64204 10.55995 -0.001580 -0.018780 -0.010613
9.00212 10.07500 9.49231 0.001587 0.010487 -0.011695
9.69355 10.11186 11.14047 0.020705 -0.001279 0.006918
3.28392 10.72067 11.14117 -0.014949 -0.012251 -0.009779
3.65343 12.22460 12.03551 -0.010744 0.012752 0.016423
3.84961 12.17407 10.25939 -0.000539 0.023575 -0.031197
5.57668 9.01105 9.76996 0.001152 0.003640 0.001549
7.64999 10.25998 11.09313 -0.023572 0.010273 0.015323
5.30759 11.19176 11.40931 0.014960 -0.001477 0.009481
-----------------------------------------------------------------------------------
total drift: 0.007576 -0.013320 0.000771
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5460747702 eV
energy without entropy= -116.5580692023 energy(sigma->0) = -116.55007291
d Force = 0.3930187E-04[-0.452E-05, 0.831E-04] d Energy = 0.3460533E-04 0.470E-05
d Force =-0.4508890E+00[-0.450E+00,-0.452E+00] d Ewald =-0.4508891E+00 0.141E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 288( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.9883373E-04 (-0.8006233E-03)
number of electron 54.0000005 magnetization 0.0000003
augmentation part 2.4841050 magnetization 0.0000003
free energy = -0.116546174177E+03 energy without entropy= -0.116558173550E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 288( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.4063929E-05 (-0.1358892E-04)
number of electron 54.0000005 magnetization 0.0000002
augmentation part 2.4841567 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3023
1.3023
free energy = -0.116546178241E+03 energy without entropy= -0.116558174401E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 288( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.6495543E-06 (-0.1427014E-05)
number of electron 54.0000005 magnetization 0.0000002
augmentation part 2.4841567 magnetization 0.0000003
free energy = -0.116546178890E+03 energy without entropy= -0.116558175273E+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 -93.7797 2 -58.4170 3 -58.8360 4 -59.5781 5 -59.5310
6 -59.5309 7 -41.8819 8 -42.0397 9 -42.0040 10 -41.8450
11 -41.8780 12 -41.8623 13 -41.7879 14 -41.8137 15 -41.7907
16 -41.7991 17 -41.8043 18 -41.8003 19 -80.3276 20 -80.2539
21 -80.2557
E-fermi : -6.0664 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 -25.4654 1.00000
2 -24.8087 1.00000
3 -24.7782 1.00000
4 -18.7718 1.00000
5 -17.1403 1.00000
6 -16.7133 1.00000
7 -16.4255 1.00000
8 -14.1531 1.00000
9 -12.9163 1.00000
10 -11.8518 1.00000
11 -11.5828 1.00000
12 -11.3729 1.00000
13 -10.8764 1.00000
14 -10.8285 1.00000
15 -10.6799 1.00000
16 -10.4940 1.00000
17 -10.4358 1.00000
18 -10.2324 1.00000
19 -9.6522 1.00000
20 -8.2872 1.00000
21 -7.7481 1.00000
22 -7.5386 1.00000
23 -6.8995 1.00000
24 -6.8048 1.00000
25 -6.6938 1.00004
26 -6.6081 1.00043
27 -6.2344 0.99952
28 -1.6121 -0.00000
29 -0.5452 0.00000
30 -0.1793 0.00000
31 -0.1553 0.00000
32 0.0474 0.00000
33 0.1025 0.00000
34 0.1075 0.00000
35 0.2374 0.00000
36 0.2931 0.00000
37 0.3047 0.00000
38 0.3671 0.00000
39 0.4532 0.00000
40 0.4599 0.00000
41 0.4648 0.00000
42 0.4786 0.00000
43 0.5060 0.00000
44 0.5179 0.00000
45 0.5524 0.00000
46 0.5926 0.00000
47 0.6462 0.00000
48 0.6743 0.00000
49 0.6967 0.00000
50 0.7067 0.00000
51 0.7456 0.00000
52 0.7952 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4654 1.00000
2 -24.8087 1.00000
3 -24.7782 1.00000
4 -18.7718 1.00000
5 -17.1403 1.00000
6 -16.7133 1.00000
7 -16.4255 1.00000
8 -14.1531 1.00000
9 -12.9163 1.00000
10 -11.8518 1.00000
11 -11.5828 1.00000
12 -11.3729 1.00000
13 -10.8764 1.00000
14 -10.8285 1.00000
15 -10.6799 1.00000
16 -10.4940 1.00000
17 -10.4358 1.00000
18 -10.2324 1.00000
19 -9.6522 1.00000
20 -8.2872 1.00000
21 -7.7481 1.00000
22 -7.5386 1.00000
23 -6.8995 1.00000
24 -6.8048 1.00000
25 -6.6938 1.00004
26 -6.6081 1.00043
27 -6.2344 0.99952
28 -1.6121 -0.00000
29 -0.5452 0.00000
30 -0.1793 0.00000
31 -0.1553 0.00000
32 0.0474 0.00000
33 0.1025 0.00000
34 0.1076 0.00000
35 0.2374 0.00000
36 0.2931 0.00000
37 0.3048 0.00000
38 0.3671 0.00000
39 0.4532 0.00000
40 0.4600 0.00000
41 0.4648 0.00000
42 0.4786 0.00000
43 0.5060 0.00000
44 0.5179 0.00000
45 0.5525 0.00000
46 0.5927 0.00000
47 0.6463 0.00000
48 0.6744 0.00000
49 0.6967 0.00000
50 0.7067 0.00000
51 0.7456 0.00000
52 0.7952 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.001 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.163 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.001 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.163 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.576 -5.969 -0.682 1.221 -0.111 0.292 -0.515 0.049
-5.969 3.265 0.498 -0.899 0.080 -0.197 0.348 -0.033
-0.682 0.498 5.215 0.615 0.011 -1.634 -0.312 -0.005
1.221 -0.899 0.615 5.392 0.245 -0.312 -1.685 -0.121
-0.111 0.080 0.011 0.245 5.559 -0.006 -0.121 -1.791
0.292 -0.197 -1.634 -0.312 -0.006 0.536 0.136 0.001
-0.515 0.348 -0.312 -1.685 -0.121 0.136 0.549 0.051
0.049 -0.033 -0.005 -0.121 -1.791 0.001 0.051 0.603
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
------------------------ 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 1141.58826 2168.50708 1312.54739 -43.77752 -212.70680 -228.49708
Hartree 1716.45086 2759.55495 2064.24146 -51.21014 -186.73221 -192.40615
E(xc) -215.76369 -215.45906 -215.63143 0.22166 -0.02376 0.02279
Local -3416.82490 -5495.65667 -3950.74279 94.16964 401.70538 419.64501
n-local -88.32907 -93.64211 -95.55118 -2.35059 -1.53509 -1.82580
augment 13.69100 15.28335 15.68886 0.59951 0.20989 0.41378
Kinetic 845.32019 857.40108 865.32426 2.28497 -0.94940 2.60933
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9232017 -3.0672288 -3.1792698 -0.0624739 -0.0319901 -0.0381140
in kB -0.3902906 -0.4095204 -0.4244795 -0.0083412 -0.0042712 -0.0050888
external PRESSURE = -0.4080968 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
-----------------------------------------------------------------------------------------------
-.888E+01 -.334E+02 0.505E+02 0.891E+01 0.342E+02 -.527E+02 -.358E-02 -.858E+00 0.212E+01 -.197E-02 -.372E-03 0.739E-04
0.184E+02 -.470E+01 0.142E+03 -.191E+02 0.234E+01 -.140E+03 0.670E+00 0.234E+01 -.221E+01 -.716E-03 -.351E-02 0.218E-02
-.650E+02 -.184E+03 0.895E+02 0.652E+02 0.184E+03 -.897E+02 -.152E+00 -.402E+00 0.153E+00 0.673E-03 0.436E-03 0.218E-04
0.816E+02 0.214E+03 -.742E+02 -.833E+02 -.219E+03 0.780E+02 0.172E+01 0.507E+01 -.379E+01 -.215E-02 0.180E-02 -.270E-02
-.232E+03 0.707E+02 0.241E+02 0.238E+03 -.730E+02 -.265E+02 -.580E+01 0.232E+01 0.237E+01 -.814E-04 0.714E-03 0.213E-02
0.220E+03 -.976E+02 -.348E+02 -.227E+03 0.997E+02 0.341E+02 0.626E+01 -.204E+01 0.751E+00 -.114E-02 -.124E-02 0.129E-03
0.192E+02 0.184E+02 0.807E+02 -.209E+02 -.208E+02 -.855E+02 0.169E+01 0.242E+01 0.474E+01 0.256E-04 -.372E-03 0.472E-03
-.122E+02 -.495E+02 0.626E+02 0.127E+02 0.523E+02 -.675E+02 -.490E+00 -.282E+01 0.489E+01 0.954E-04 -.121E-04 0.240E-03
-.306E+02 -.617E+02 -.308E+02 0.324E+02 0.645E+02 0.354E+02 -.182E+01 -.273E+01 -.465E+01 -.103E-03 0.889E-04 0.229E-03
-.380E+02 0.731E+02 -.188E+02 0.424E+02 -.764E+02 0.197E+02 -.436E+01 0.336E+01 -.922E+00 -.462E-03 -.116E-03 -.595E-03
0.376E+02 0.191E+02 -.699E+02 -.395E+02 -.173E+02 0.749E+02 0.188E+01 -.181E+01 -.495E+01 -.388E-03 0.447E-03 -.718E-04
0.586E+02 0.624E+02 0.221E+02 -.626E+02 -.654E+02 -.246E+02 0.408E+01 0.302E+01 0.248E+01 -.559E-03 0.701E-03 -.420E-03
-.377E+02 0.754E+02 -.100E+01 0.377E+02 -.810E+02 0.112E+01 -.525E-01 0.557E+01 -.131E+00 0.346E-03 0.117E-03 0.914E-03
-.508E+02 -.740E+01 0.635E+02 0.517E+02 0.908E+01 -.687E+02 -.809E+00 -.167E+01 0.526E+01 -.129E-03 -.331E-03 0.891E-04
-.802E+02 -.136E+02 -.358E+02 0.846E+02 0.155E+02 0.389E+02 -.433E+01 -.189E+01 -.313E+01 -.176E-03 0.638E-03 0.219E-04
0.766E+02 0.340E+02 -.623E+01 -.800E+02 -.384E+02 0.598E+01 0.343E+01 0.437E+01 0.243E+00 0.215E-03 -.959E-04 0.490E-03
0.452E+02 -.503E+02 -.571E+02 -.468E+02 0.535E+02 0.615E+02 0.157E+01 -.326E+01 -.436E+01 0.150E-03 -.151E-03 -.208E-03
0.438E+02 -.521E+02 0.466E+02 -.444E+02 0.551E+02 -.513E+02 0.581E+00 -.297E+01 0.469E+01 -.224E-03 -.970E-03 0.152E-03
0.807E+02 0.144E+03 0.207E+03 -.840E+02 -.143E+03 -.241E+03 0.334E+01 -.101E+01 0.341E+02 -.475E-02 0.189E-02 -.480E-02
-.145E+03 -.338E+02 -.207E+03 0.141E+03 0.449E+02 0.239E+03 0.427E+01 -.111E+02 -.328E+02 -.110E-02 -.288E-02 0.207E-02
0.253E+02 -.115E+03 -.229E+03 -.665E+01 0.120E+03 0.258E+03 -.187E+02 -.471E+01 -.296E+02 -.674E-03 -.698E-03 0.233E-02
-----------------------------------------------------------------------------------------------
0.701E+01 0.877E+01 0.248E+02 -.853E-13 -.568E-13 0.000E+00 -.699E+01 -.878E+01 -.248E+02 -.131E-01 -.392E-02 0.274E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23499 10.44177 10.27204 0.016624 0.004123 -0.033574
6.41788 11.40514 8.68956 -0.008908 -0.015241 -0.005772
6.93117 12.64320 8.62774 0.010294 0.016780 0.012808
5.21915 7.94005 10.64433 -0.000851 0.000886 0.005857
8.85328 9.74412 10.53395 0.002506 -0.001103 -0.000500
3.95809 11.59266 11.18988 -0.002721 -0.003204 0.010383
6.08735 10.93449 7.75547 -0.000236 0.008353 0.009518
7.02710 13.19054 7.68413 -0.003629 -0.009425 0.009473
7.28169 13.16996 9.52181 -0.007957 -0.008881 -0.012885
6.08371 7.28035 10.82470 0.006232 -0.002790 0.006758
4.84912 8.30750 11.61616 -0.002143 -0.002594 0.007910
4.42387 7.35404 10.16100 -0.000417 -0.007864 -0.000374
8.85719 8.64171 10.55872 -0.002790 -0.014725 -0.011703
9.00231 10.07597 9.49233 0.002595 0.008769 -0.009515
9.69361 10.11044 11.14088 0.017575 -0.000700 0.005337
3.28382 10.72081 11.14016 -0.008397 -0.004969 -0.008627
3.65310 12.22436 12.03608 -0.006722 0.006648 0.009983
3.84994 12.17531 10.25951 0.001367 0.016066 -0.019170
5.57690 9.01096 9.77031 -0.002857 0.000581 -0.002947
7.64987 10.26020 11.09296 -0.020699 0.008535 0.013768
5.30767 11.19178 11.40925 0.011133 0.000757 0.013271
-----------------------------------------------------------------------------------
total drift: 0.007225 -0.013238 -0.001315
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5461788905 eV
energy without entropy= -116.5581752726 energy(sigma->0) = -116.55017768
d Force = 0.1017807E-03[ 0.758E-04, 0.128E-03] d Energy = 0.1041203E-03-0.234E-05
d Force =-0.1887386E+00[-0.188E+00,-0.189E+00] d Ewald =-0.1887386E+00-0.577E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000104 1 .order -0.000102 -0.000128 -0.000076
(g-gl).g = 0.311E-03 g.g = 0.431E-03 gl.gl = 0.432E-03
g(Force) = 0.431E-03 g(Stress)= 0.000E+00 ortho =-0.133E-04
gamma = 0.71948
trial = 0.30282
opt step = 0.74479 (harmonic = 0.74479) maximal distance =0.00305068
next E = -116.546232 (d E = -0.00016)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 289( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4194797E-04 (-0.1719449E-02)
number of electron 54.0000006 magnetization 0.0000002
augmentation part 2.4840878 magnetization 0.0000003
free energy = -0.116546220189E+03 energy without entropy= -0.116558222976E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 289( 2) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1334227E-04 (-0.2838840E-04)
number of electron 54.0000006 magnetization 0.0000002
augmentation part 2.4841814 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3309
1.3309
free energy = -0.116546233531E+03 energy without entropy= -0.116558232514E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 289( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4662124E-06 (-0.2063163E-05)
number of electron 54.0000006 magnetization 0.0000002
augmentation part 2.4841814 magnetization 0.0000002
free energy = -0.116546233997E+03 energy without entropy= -0.116558234027E+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 -93.7794 2 -58.4158 3 -58.8352 4 -59.5791 5 -59.5310
6 -59.5337 7 -41.8823 8 -42.0329 9 -42.0033 10 -41.8440
11 -41.8792 12 -41.8618 13 -41.7858 14 -41.8125 15 -41.7888
16 -41.7953 17 -41.8011 18 -41.7942 19 -80.3298 20 -80.2517
21 -80.2583
E-fermi : -6.0669 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 -25.4672 1.00000
2 -24.8099 1.00000
3 -24.7795 1.00000
4 -18.7758 1.00000
5 -17.1394 1.00000
6 -16.7136 1.00000
7 -16.4231 1.00000
8 -14.1506 1.00000
9 -12.9164 1.00000
10 -11.8532 1.00000
11 -11.5822 1.00000
12 -11.3729 1.00000
13 -10.8766 1.00000
14 -10.8284 1.00000
15 -10.6787 1.00000
16 -10.4928 1.00000
17 -10.4355 1.00000
18 -10.2320 1.00000
19 -9.6555 1.00000
20 -8.2844 1.00000
21 -7.7477 1.00000
22 -7.5389 1.00000
23 -6.9018 1.00000
24 -6.8041 1.00000
25 -6.6940 1.00004
26 -6.6081 1.00044
27 -6.2349 0.99952
28 -1.6079 -0.00000
29 -0.5449 0.00000
30 -0.1784 0.00000
31 -0.1544 0.00000
32 0.0477 0.00000
33 0.1039 0.00000
34 0.1075 0.00000
35 0.2388 0.00000
36 0.2923 0.00000
37 0.3040 0.00000
38 0.3676 0.00000
39 0.4538 0.00000
40 0.4604 0.00000
41 0.4657 0.00000
42 0.4786 0.00000
43 0.5060 0.00000
44 0.5181 0.00000
45 0.5526 0.00000
46 0.5923 0.00000
47 0.6479 0.00000
48 0.6730 0.00000
49 0.6955 0.00000
50 0.7079 0.00000
51 0.7454 0.00000
52 0.7948 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4672 1.00000
2 -24.8099 1.00000
3 -24.7795 1.00000
4 -18.7758 1.00000
5 -17.1394 1.00000
6 -16.7136 1.00000
7 -16.4231 1.00000
8 -14.1506 1.00000
9 -12.9164 1.00000
10 -11.8532 1.00000
11 -11.5822 1.00000
12 -11.3729 1.00000
13 -10.8766 1.00000
14 -10.8284 1.00000
15 -10.6787 1.00000
16 -10.4928 1.00000
17 -10.4355 1.00000
18 -10.2320 1.00000
19 -9.6555 1.00000
20 -8.2844 1.00000
21 -7.7477 1.00000
22 -7.5389 1.00000
23 -6.9018 1.00000
24 -6.8041 1.00000
25 -6.6940 1.00004
26 -6.6081 1.00044
27 -6.2349 0.99952
28 -1.6079 -0.00000
29 -0.5449 0.00000
30 -0.1784 0.00000
31 -0.1544 0.00000
32 0.0477 0.00000
33 0.1039 0.00000
34 0.1075 0.00000
35 0.2389 0.00000
36 0.2924 0.00000
37 0.3040 0.00000
38 0.3676 0.00000
39 0.4538 0.00000
40 0.4605 0.00000
41 0.4658 0.00000
42 0.4786 0.00000
43 0.5060 0.00000
44 0.5181 0.00000
45 0.5527 0.00000
46 0.5923 0.00000
47 0.6479 0.00000
48 0.6731 0.00000
49 0.6955 0.00000
50 0.7079 0.00000
51 0.7454 0.00000
52 0.7949 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.001 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.163 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.001 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.163 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 0.94415 0.94415 0.94415
Ewald 1141.35734 2169.11474 1312.44522 -44.01496 -212.80198 -228.67205
Hartree 1716.30746 2759.89941 2064.29724 -51.43494 -186.86935 -192.51666
E(xc) -215.76151 -215.45670 -215.62975 0.22142 -0.02410 0.02307
Local -3416.46144 -5496.56391 -3950.74339 94.63949 401.95452 419.92483
n-local -88.32300 -93.62211 -95.53814 -2.35146 -1.53088 -1.83001
augment 13.69229 15.28149 15.68933 0.60033 0.20936 0.41441
Kinetic 845.31964 857.35858 865.32225 2.30149 -0.95180 2.61555
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9250816 -3.0443509 -3.2131056 -0.0386338 -0.0142296 -0.0408630
in kB -0.3905416 -0.4064658 -0.4289971 -0.0051582 -0.0018999 -0.0054558
external PRESSURE = -0.4086682 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
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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
-----------------------------------------------------------------------------------------------
-.885E+01 -.334E+02 0.506E+02 0.888E+01 0.342E+02 -.527E+02 0.570E-02 -.851E+00 0.211E+01 -.228E-02 -.274E-03 -.823E-03
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-----------------------------------------------------------------------------------------------
0.704E+01 0.875E+01 0.248E+02 -.142E-13 -.284E-13 0.000E+00 -.702E+01 -.876E+01 -.248E+02 -.158E-01 -.737E-02 -.325E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23453 10.44181 10.27189 0.029448 0.007406 -0.036239
6.41757 11.40547 8.68938 -0.028631 -0.060413 0.002463
6.93057 12.64271 8.62796 0.032349 0.069925 -0.009938
5.21970 7.94007 10.64484 0.002121 -0.008332 0.007777
8.85308 9.74392 10.53352 0.000496 -0.002468 0.001485
3.95853 11.59294 11.18999 -0.024848 0.007356 -0.000585
6.08691 10.93471 7.75544 -0.000348 0.008376 0.007711
7.02687 13.19038 7.68386 -0.005482 -0.018173 0.026125
7.28166 13.16966 9.52172 -0.009206 -0.009881 -0.011750
6.08466 7.28072 10.82577 0.002218 0.001710 0.007215
4.84885 8.30762 11.61623 -0.001361 -0.002350 0.010841
4.42500 7.35306 10.16163 0.000589 -0.005488 -0.001884
8.85615 8.64124 10.55691 -0.004304 -0.007333 -0.013465
9.00258 10.07739 9.49235 0.004078 0.005754 -0.005301
9.69371 10.10836 11.14149 0.012595 -0.000102 0.002319
3.28367 10.72100 11.13868 0.001258 0.005580 -0.007087
3.65264 12.22402 12.03692 -0.000507 -0.002097 0.000329
3.85042 12.17712 10.25970 0.004576 0.004542 -0.000860
5.57723 9.01083 9.77081 -0.007414 -0.003966 -0.009671
7.64971 10.26052 11.09271 -0.015012 0.006005 0.011838
5.30778 11.19181 11.40916 0.007385 0.003952 0.018676
-----------------------------------------------------------------------------------
total drift: 0.002205 -0.013456 -0.002462
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5462339974 eV
energy without entropy= -116.5582340274 energy(sigma->0) = -116.55023401
d Force = 0.5577063E-04[ 0.894E-06, 0.111E-03] d Energy = 0.5510690E-04 0.664E-06
d Force =-0.2745691E+00[-0.274E+00,-0.275E+00] d Ewald =-0.2745690E+00-0.181E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 290( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7652362E-04 (-0.3365817E-03)
number of electron 54.0000007 magnetization 0.0000002
augmentation part 2.4840311 magnetization 0.0000001
free energy = -0.116546310055E+03 energy without entropy= -0.116558306907E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 290( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5706534E-06 (-0.5695942E-05)
number of electron 54.0000007 magnetization 0.0000002
augmentation part 2.4840311 magnetization 0.0000001
free energy = -0.116546310625E+03 energy without entropy= -0.116558306223E+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)
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6 -59.5330 7 -41.8852 8 -42.0346 9 -42.0064 10 -41.8439
11 -41.8796 12 -41.8614 13 -41.7847 14 -41.8116 15 -41.7876
16 -41.7944 17 -41.8004 18 -41.7916 19 -80.3308 20 -80.2509
21 -80.2578
E-fermi : -6.0668 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
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spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.8097 1.00000
3 -24.7779 1.00000
4 -18.7747 1.00000
5 -17.1383 1.00000
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50 0.7086 0.00000
51 0.7452 0.00000
52 0.7945 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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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 1141.11394 2169.19694 1312.54753 -44.11666 -212.87702 -228.66543
Hartree 1716.16233 2759.98371 2064.31602 -51.51998 -186.90538 -192.53906
E(xc) -215.75822 -215.45342 -215.62652 0.22124 -0.02404 0.02309
Local -3416.08596 -5496.74546 -3950.85476 94.81813 402.06844 419.94579
n-local -88.31800 -93.61106 -95.52465 -2.35182 -1.53470 -1.82917
augment 13.69303 15.28136 15.68845 0.60072 0.20958 0.41422
Kinetic 845.30315 857.33201 865.28995 2.30992 -0.94758 2.61469
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9455799 -3.0717769 -3.2198379 -0.0384542 -0.0107098 -0.0358767
in kB -0.3932784 -0.4101276 -0.4298959 -0.0051342 -0.0014299 -0.0047901
external PRESSURE = -0.4111007 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
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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
-----------------------------------------------------------------------------------------------
-.882E+01 -.334E+02 0.506E+02 0.885E+01 0.342E+02 -.528E+02 0.159E-02 -.850E+00 0.212E+01 -.895E-03 0.104E-02 -.127E-02
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0.807E+02 0.144E+03 0.207E+03 -.840E+02 -.143E+03 -.241E+03 0.333E+01 -.989E+00 0.341E+02 -.465E-02 0.172E-02 -.672E-02
-.145E+03 -.339E+02 -.207E+03 0.141E+03 0.450E+02 0.239E+03 0.426E+01 -.111E+02 -.328E+02 0.102E-01 -.644E-02 -.191E-02
0.254E+02 -.115E+03 -.229E+03 -.667E+01 0.120E+03 0.258E+03 -.187E+02 -.469E+01 -.296E+02 -.588E-02 0.852E-04 -.470E-02
-----------------------------------------------------------------------------------------------
0.704E+01 0.874E+01 0.248E+02 0.000E+00 0.284E-13 -.568E-13 -.704E+01 -.875E+01 -.248E+02 0.153E-02 -.575E-02 -.185E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23449 10.44186 10.27164 0.028614 0.006764 -0.028195
6.41729 11.40530 8.68931 -0.019852 -0.040069 0.005088
6.93047 12.64285 8.62801 0.023736 0.048552 -0.013957
5.21995 7.94003 10.64511 0.001911 -0.009722 0.006770
8.85299 9.74382 10.53334 -0.000201 -0.001309 0.003296
3.95860 11.59309 11.19004 -0.027653 0.010599 -0.005939
6.08671 10.93485 7.75546 -0.002540 0.005133 0.001592
7.02674 13.19022 7.68387 -0.005074 -0.015277 0.023695
7.28160 13.16948 9.52162 -0.006859 -0.005434 -0.005600
6.08509 7.28089 10.82628 0.000851 0.002994 0.007010
4.84873 8.30766 11.61632 -0.000871 -0.002228 0.011196
4.42550 7.35261 10.16190 0.001191 -0.003934 -0.002274
8.85567 8.64099 10.55605 -0.005052 -0.003147 -0.013459
9.00272 10.07804 9.49234 0.004126 0.004049 -0.002323
9.69381 10.10744 11.14177 0.008664 0.000327 0.000092
3.28361 10.72112 11.13799 0.004260 0.009092 -0.006192
3.65243 12.22385 12.03729 0.001364 -0.004827 -0.003303
3.85065 12.17794 10.25978 0.005264 -0.000750 0.006909
5.57734 9.01075 9.77099 -0.010024 -0.005083 -0.010807
7.64956 10.26069 11.09266 -0.007279 0.001347 0.009363
5.30787 11.19185 11.40922 0.005423 0.002922 0.017037
-----------------------------------------------------------------------------------
total drift: 0.002756 -0.015521 -0.000234
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5463106254 eV
energy without entropy= -116.5583062231 energy(sigma->0) = -116.55030916
d Force = 0.7363503E-04[ 0.610E-04, 0.862E-04] d Energy = 0.7662806E-04-0.299E-05
d Force = 0.5888751E-01[ 0.590E-01, 0.588E-01] d Ewald = 0.5888752E-01-0.177E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000077 1 .order -0.000074 -0.000086 -0.000061
(g-gl).g = 0.798E-03 g.g = 0.814E-03 gl.gl = 0.431E-03
g(Force) = 0.814E-03 g(Stress)= 0.000E+00 ortho = 0.202E-05
gamma = 1.84882
trial = 0.10540
opt step = 0.36058 (harmonic = 0.36058) maximal distance =0.00280964
next E = -116.546382 (d E = -0.00015)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 291( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.8020515E-04 (-0.2005456E-02)
number of electron 54.0000009 magnetization 0.0000001
augmentation part 2.4837178 magnetization 0.0000001
free energy = -0.116546390260E+03 energy without entropy= -0.116558377298E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 291( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1036601E-04 (-0.3178174E-04)
number of electron 54.0000009 magnetization 0.0000001
augmentation part 2.4836076 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5222
1.5222
free energy = -0.116546400626E+03 energy without entropy= -0.116558387431E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 291( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2920635E-05 (-0.2651375E-05)
number of electron 54.0000009 magnetization 0.0000001
augmentation part 2.4836076 magnetization 0.0000002
free energy = -0.116546403547E+03 energy without entropy= -0.116558391498E+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 -93.7779 2 -58.4183 3 -58.8385 4 -59.5798 5 -59.5335
6 -59.5362 7 -41.8910 8 -42.0384 9 -42.0137 10 -41.8426
11 -41.8792 12 -41.8609 13 -41.7830 14 -41.8102 15 -41.7862
16 -41.7918 17 -41.7976 18 -41.7851 19 -80.3305 20 -80.2500
21 -80.2563
E-fermi : -6.0663 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 -25.4651 1.00000
2 -24.8085 1.00000
3 -24.7745 1.00000
4 -18.7742 1.00000
5 -17.1364 1.00000
6 -16.7130 1.00000
7 -16.4190 1.00000
8 -14.1578 1.00000
9 -12.9156 1.00000
10 -11.8527 1.00000
11 -11.5777 1.00000
12 -11.3753 1.00000
13 -10.8749 1.00000
14 -10.8272 1.00000
15 -10.6756 1.00000
16 -10.4904 1.00000
17 -10.4332 1.00000
18 -10.2284 1.00000
19 -9.6570 1.00000
20 -8.2890 1.00000
21 -7.7486 1.00000
22 -7.5391 1.00000
23 -6.9001 1.00000
24 -6.8052 1.00000
25 -6.6941 1.00004
26 -6.6089 1.00042
27 -6.2342 0.99953
28 -1.6164 -0.00000
29 -0.5450 0.00000
30 -0.1776 0.00000
31 -0.1535 0.00000
32 0.0471 0.00000
33 0.1047 0.00000
34 0.1079 0.00000
35 0.2398 0.00000
36 0.2907 0.00000
37 0.3004 0.00000
38 0.3678 0.00000
39 0.4562 0.00000
40 0.4606 0.00000
41 0.4664 0.00000
42 0.4777 0.00000
43 0.5029 0.00000
44 0.5190 0.00000
45 0.5534 0.00000
46 0.5927 0.00000
47 0.6551 0.00000
48 0.6691 0.00000
49 0.6865 0.00000
50 0.7082 0.00000
51 0.7468 0.00000
52 0.7922 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4651 1.00000
2 -24.8085 1.00000
3 -24.7745 1.00000
4 -18.7742 1.00000
5 -17.1364 1.00000
6 -16.7130 1.00000
7 -16.4190 1.00000
8 -14.1578 1.00000
9 -12.9156 1.00000
10 -11.8527 1.00000
11 -11.5777 1.00000
12 -11.3753 1.00000
13 -10.8749 1.00000
14 -10.8272 1.00000
15 -10.6756 1.00000
16 -10.4904 1.00000
17 -10.4332 1.00000
18 -10.2284 1.00000
19 -9.6570 1.00000
20 -8.2890 1.00000
21 -7.7486 1.00000
22 -7.5391 1.00000
23 -6.9001 1.00000
24 -6.8052 1.00000
25 -6.6941 1.00004
26 -6.6089 1.00042
27 -6.2342 0.99953
28 -1.6164 -0.00000
29 -0.5450 0.00000
30 -0.1776 0.00000
31 -0.1535 0.00000
32 0.0471 0.00000
33 0.1047 0.00000
34 0.1079 0.00000
35 0.2398 0.00000
36 0.2907 0.00000
37 0.3004 0.00000
38 0.3678 0.00000
39 0.4562 0.00000
40 0.4606 0.00000
41 0.4664 0.00000
42 0.4777 0.00000
43 0.5030 0.00000
44 0.5190 0.00000
45 0.5534 0.00000
46 0.5927 0.00000
47 0.6551 0.00000
48 0.6691 0.00000
49 0.6865 0.00000
50 0.7083 0.00000
51 0.7469 0.00000
52 0.7922 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.001 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.163 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.001 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.163 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.584 -5.973 -0.687 1.218 -0.112 0.294 -0.514 0.049
-5.973 3.268 0.501 -0.898 0.080 -0.199 0.348 -0.033
-0.687 0.501 5.224 0.613 0.015 -1.637 -0.312 -0.007
1.218 -0.898 0.613 5.396 0.245 -0.311 -1.687 -0.120
-0.112 0.080 0.015 0.245 5.555 -0.007 -0.120 -1.789
0.294 -0.199 -1.637 -0.311 -0.007 0.537 0.136 0.002
-0.514 0.348 -0.312 -1.687 -0.120 0.136 0.549 0.051
0.049 -0.033 -0.007 -0.120 -1.789 0.002 0.051 0.603
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
------------------------ 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 1140.52398 2169.39561 1312.79520 -44.36300 -213.05896 -228.64925
Hartree 1715.82480 2760.19880 2064.35535 -51.72983 -187.00497 -192.60119
E(xc) -215.74913 -215.44455 -215.61755 0.22069 -0.02392 0.02316
Local -3415.18922 -5497.19811 -3951.10566 95.25368 402.35438 420.00645
n-local -88.30997 -93.58911 -95.49810 -2.35229 -1.54387 -1.82698
augment 13.69417 15.28075 15.68612 0.60181 0.21016 0.41393
Kinetic 845.27585 857.28000 865.23661 2.32925 -0.93595 2.61551
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9853608 -3.1324721 -3.2038875 -0.0396822 -0.0031193 -0.0183747
in kB -0.3985898 -0.4182313 -0.4277663 -0.0052982 -0.0004165 -0.0024533
external PRESSURE = -0.4148625 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
-----------------------------------------------------------------------------------------------
-.875E+01 -.334E+02 0.507E+02 0.878E+01 0.343E+02 -.529E+02 -.849E-02 -.846E+00 0.213E+01 -.579E-03 -.156E-03 -.309E-02
0.185E+02 -.473E+01 0.142E+03 -.192E+02 0.239E+01 -.140E+03 0.672E+00 0.235E+01 -.220E+01 0.195E-02 0.440E-04 -.225E-03
-.649E+02 -.184E+03 0.895E+02 0.651E+02 0.184E+03 -.897E+02 -.154E+00 -.419E+00 0.132E+00 0.260E-03 -.240E-02 -.904E-03
0.815E+02 0.214E+03 -.743E+02 -.832E+02 -.220E+03 0.781E+02 0.171E+01 0.507E+01 -.381E+01 -.208E-02 0.155E-02 -.468E-02
-.232E+03 0.707E+02 0.241E+02 0.237E+03 -.731E+02 -.265E+02 -.579E+01 0.232E+01 0.237E+01 0.246E-02 0.238E-03 0.251E-03
0.220E+03 -.977E+02 -.348E+02 -.227E+03 0.998E+02 0.341E+02 0.625E+01 -.203E+01 0.736E+00 -.102E-02 -.131E-02 -.109E-02
0.193E+02 0.184E+02 0.808E+02 -.210E+02 -.208E+02 -.855E+02 0.169E+01 0.242E+01 0.475E+01 0.336E-03 -.333E-03 -.132E-03
-.122E+02 -.494E+02 0.626E+02 0.127E+02 0.522E+02 -.675E+02 -.491E+00 -.281E+01 0.489E+01 0.269E-03 0.281E-03 -.417E-03
-.306E+02 -.618E+02 -.308E+02 0.325E+02 0.645E+02 0.354E+02 -.183E+01 -.274E+01 -.466E+01 0.286E-03 0.452E-03 0.183E-03
-.380E+02 0.730E+02 -.189E+02 0.424E+02 -.763E+02 0.198E+02 -.436E+01 0.335E+01 -.927E+00 -.112E-03 -.507E-03 -.106E-02
0.377E+02 0.191E+02 -.699E+02 -.396E+02 -.173E+02 0.748E+02 0.189E+01 -.182E+01 -.494E+01 -.494E-03 0.253E-03 -.196E-03
0.584E+02 0.625E+02 0.221E+02 -.625E+02 -.655E+02 -.246E+02 0.407E+01 0.303E+01 0.248E+01 -.863E-03 0.646E-03 -.891E-03
-.376E+02 0.754E+02 -.765E+00 0.376E+02 -.810E+02 0.862E+00 -.424E-01 0.556E+01 -.112E+00 0.903E-03 -.205E-03 0.887E-03
-.509E+02 -.762E+01 0.634E+02 0.517E+02 0.932E+01 -.686E+02 -.813E+00 -.169E+01 0.525E+01 0.445E-04 -.344E-03 -.648E-03
-.802E+02 -.133E+02 -.359E+02 0.845E+02 0.152E+02 0.390E+02 -.432E+01 -.186E+01 -.313E+01 0.391E-03 0.931E-03 -.219E-03
0.766E+02 0.339E+02 -.599E+01 -.800E+02 -.383E+02 0.572E+01 0.342E+01 0.435E+01 0.263E+00 -.373E-03 -.816E-03 0.435E-03
0.453E+02 -.501E+02 -.571E+02 -.468E+02 0.533E+02 0.615E+02 0.158E+01 -.324E+01 -.436E+01 -.152E-03 0.530E-03 0.292E-03
0.437E+02 -.523E+02 0.464E+02 -.442E+02 0.552E+02 -.511E+02 0.575E+00 -.297E+01 0.465E+01 -.214E-03 -.660E-03 -.107E-02
0.807E+02 0.145E+03 0.207E+03 -.841E+02 -.144E+03 -.241E+03 0.333E+01 -.977E+00 0.341E+02 -.143E-02 0.552E-02 -.838E-02
-.146E+03 -.340E+02 -.207E+03 0.141E+03 0.451E+02 0.239E+03 0.425E+01 -.111E+02 -.328E+02 0.984E-03 -.361E-02 -.222E-02
0.254E+02 -.115E+03 -.229E+03 -.670E+01 0.120E+03 0.258E+03 -.187E+02 -.467E+01 -.297E+02 0.353E-02 -.264E-02 -.491E-02
-----------------------------------------------------------------------------------------------
0.708E+01 0.871E+01 0.248E+02 0.568E-13 0.142E-12 0.284E-12 -.708E+01 -.873E+01 -.248E+02 0.410E-02 -.253E-02 -.281E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23436 10.44200 10.27104 0.024328 0.004546 -0.008964
6.41660 11.40491 8.68914 0.004042 0.013934 0.010713
6.93023 12.64318 8.62812 0.000836 -0.008593 -0.022941
5.22056 7.93995 10.64575 0.002452 -0.014813 0.006251
8.85278 9.74357 10.53290 -0.003629 -0.000792 0.006792
3.95877 11.59347 11.19015 -0.034018 0.019033 -0.018409
6.08623 10.93519 7.75552 -0.007856 -0.002103 -0.012694
7.02644 13.18984 7.68390 -0.004066 -0.008974 0.018080
7.28146 13.16903 9.52137 -0.001290 0.004289 0.009178
6.08613 7.28130 10.82751 -0.002398 0.006830 0.007771
4.84843 8.30777 11.61652 0.000582 -0.002598 0.011722
4.42671 7.35150 10.16256 0.003807 -0.001108 -0.002074
8.85450 8.64039 10.55395 -0.007543 0.007613 -0.014940
9.00306 10.07963 9.49230 0.004410 0.000330 0.006297
9.69406 10.10523 11.14245 -0.001456 -0.001233 -0.005129
3.28348 10.72140 11.13633 0.011440 0.017769 -0.004892
3.65192 12.22346 12.03819 0.005513 -0.012478 -0.011623
3.85121 12.17993 10.25996 0.007471 -0.012206 0.026421
5.57760 9.01056 9.77141 -0.012855 -0.010327 -0.015109
7.64920 10.26111 11.09254 0.012277 -0.003776 0.003097
5.30808 11.19193 11.40936 -0.002046 0.004657 0.010455
-----------------------------------------------------------------------------------
total drift: 0.002858 -0.016199 -0.002381
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5464035466 eV
energy without entropy= -116.5583914978 energy(sigma->0) = -116.55039953
d Force = 0.8546282E-04[ 0.232E-04, 0.148E-03] d Energy = 0.9292115E-04-0.746E-05
d Force = 0.1435965E+00[ 0.144E+00, 0.143E+00] d Ewald = 0.1435968E+00-0.254E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 292( 1) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.7195784E-05 (-0.6767460E-04)
number of electron 54.0000009 magnetization -0.0000003
augmentation part 2.4835998 magnetization 0.0000011
free energy = -0.116546407822E+03 energy without entropy= -0.116558394401E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 292( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.1622193E-05 (-0.1367713E-05)
number of electron 54.0000009 magnetization -0.0000003
augmentation part 2.4835998 magnetization 0.0000011
free energy = -0.116546406200E+03 energy without entropy= -0.116558392379E+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 -93.7780 2 -58.4188 3 -58.8385 4 -59.5793 5 -59.5327
6 -59.5347 7 -41.8924 8 -42.0394 9 -42.0154 10 -41.8419
11 -41.8788 12 -41.8608 13 -41.7827 14 -41.8099 15 -41.7861
16 -41.7912 17 -41.7968 18 -41.7834 19 -80.3315 20 -80.2490
21 -80.2559
E-fermi : -6.0660 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 -25.4647 1.00000
2 -24.8084 1.00000
3 -24.7734 1.00000
4 -18.7742 1.00000
5 -17.1357 1.00000
6 -16.7128 1.00000
7 -16.4180 1.00000
8 -14.1588 1.00000
9 -12.9153 1.00000
10 -11.8526 1.00000
11 -11.5767 1.00000
12 -11.3755 1.00000
13 -10.8744 1.00000
14 -10.8269 1.00000
15 -10.6747 1.00000
16 -10.4898 1.00000
17 -10.4325 1.00000
18 -10.2274 1.00000
19 -9.6574 1.00000
20 -8.2896 1.00000
21 -7.7487 1.00000
22 -7.5389 1.00000
23 -6.8999 1.00000
24 -6.8052 1.00000
25 -6.6940 1.00004
26 -6.6088 1.00042
27 -6.2340 0.99953
28 -1.6176 -0.00000
29 -0.5454 0.00000
30 -0.1786 0.00000
31 -0.1543 0.00000
32 0.0461 0.00000
33 0.1042 0.00000
34 0.1075 0.00000
35 0.2401 0.00000
36 0.2914 0.00000
37 0.2990 0.00000
38 0.3668 0.00000
39 0.4574 0.00000
40 0.4595 0.00000
41 0.4659 0.00000
42 0.4770 0.00000
43 0.5013 0.00000
44 0.5181 0.00000
45 0.5535 0.00000
46 0.5930 0.00000
47 0.6570 0.00000
48 0.6701 0.00000
49 0.6852 0.00000
50 0.7079 0.00000
51 0.7475 0.00000
52 0.7913 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4647 1.00000
2 -24.8084 1.00000
3 -24.7734 1.00000
4 -18.7742 1.00000
5 -17.1357 1.00000
6 -16.7128 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
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pseudopotential strength for first ion, spin component: 2
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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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 1140.41418 2169.43250 1312.84125 -44.40882 -213.09283 -228.64621
Hartree 1715.75550 2760.23439 2064.36201 -51.76512 -187.02003 -192.61052
E(xc) -215.74782 -215.44333 -215.61632 0.22059 -0.02389 0.02316
Local -3415.01514 -5497.28005 -3951.15189 95.32963 402.40449 420.01590
n-local -88.30697 -93.58361 -95.49192 -2.35205 -1.54530 -1.82663
augment 13.69457 15.28066 15.68571 0.60197 0.21023 0.41386
Kinetic 845.26665 857.26409 865.22064 2.33116 -0.93457 2.61496
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9948783 -3.1512057 -3.2063808 -0.0426393 -0.0018868 -0.0154792
in kB -0.3998605 -0.4207325 -0.4280992 -0.0056930 -0.0002519 -0.0020667
external PRESSURE = -0.4162308 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
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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 -.334E+02 0.507E+02 0.877E+01 0.343E+02 -.529E+02 -.106E-01 -.846E+00 0.213E+01 0.321E-03 0.732E-03 -.158E-02
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0.220E+03 -.978E+02 -.349E+02 -.227E+03 0.998E+02 0.341E+02 0.625E+01 -.203E+01 0.734E+00 -.169E-03 -.580E-03 -.770E-03
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0.453E+02 -.501E+02 -.571E+02 -.468E+02 0.533E+02 0.615E+02 0.158E+01 -.324E+01 -.436E+01 0.891E-04 -.284E-04 -.319E-03
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0.254E+02 -.115E+03 -.229E+03 -.670E+01 0.120E+03 0.258E+03 -.187E+02 -.467E+01 -.297E+02 -.174E-02 0.504E-03 -.259E-02
-----------------------------------------------------------------------------------------------
0.709E+01 0.871E+01 0.248E+02 -.142E-13 -.284E-13 0.568E-13 -.709E+01 -.872E+01 -.248E+02 0.376E-02 0.118E-04 -.157E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23434 10.44202 10.27093 0.023587 0.004008 -0.004654
6.41648 11.40483 8.68911 0.008157 0.023827 0.012002
6.93019 12.64325 8.62815 -0.003786 -0.019420 -0.024684
5.22068 7.93993 10.64587 0.002185 -0.015503 0.005763
8.85274 9.74353 10.53282 -0.004228 -0.000691 0.007162
3.95880 11.59355 11.19017 -0.035039 0.020547 -0.020830
6.08614 10.93526 7.75553 -0.009097 -0.003809 -0.015982
7.02638 13.18977 7.68391 -0.003858 -0.007439 0.016383
7.28143 13.16895 9.52133 -0.000010 0.006571 0.012467
6.08632 7.28137 10.82774 -0.002517 0.007121 0.007732
4.84837 8.30778 11.61656 0.000676 -0.002433 0.012081
4.42694 7.35129 10.16268 0.003993 -0.000597 -0.002498
8.85429 8.64028 10.55356 -0.008012 0.009403 -0.015305
9.00312 10.07993 9.49229 0.004506 -0.000501 0.007561
9.69411 10.10481 11.14258 -0.003294 -0.001416 -0.006269
3.28345 10.72145 11.13602 0.012684 0.019094 -0.004746
3.65182 12.22339 12.03835 0.006250 -0.013581 -0.012933
3.85132 12.18030 10.26000 0.007890 -0.014282 0.029667
5.57764 9.01052 9.77149 -0.012838 -0.010455 -0.014966
7.64913 10.26118 11.09252 0.014368 -0.004653 0.002013
5.30812 11.19195 11.40938 -0.001617 0.004210 0.010035
-----------------------------------------------------------------------------------
total drift: 0.002797 -0.015148 0.000340
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5464061995 eV
energy without entropy= -116.5583923786 energy(sigma->0) = -116.55040159
d Force = 0.2136242E-05[-0.355E-07, 0.431E-05] d Energy = 0.2652956E-05-0.517E-06
d Force = 0.2686193E-01[ 0.269E-01, 0.268E-01] d Ewald = 0.2686193E-01-0.170E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 293( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6468441E-04 (-0.2978105E-03)
number of electron 54.0000010 magnetization -0.0000011
augmentation part 2.4835190 magnetization -0.0000001
free energy = -0.116546472506E+03 energy without entropy= -0.116558458217E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 293( 2) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.6965961E-06 (-0.5635701E-05)
number of electron 54.0000010 magnetization -0.0000011
augmentation part 2.4835190 magnetization -0.0000001
free energy = -0.116546473203E+03 energy without entropy= -0.116558459469E+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 -93.7777 2 -58.4200 3 -58.8396 4 -59.5792 5 -59.5328
6 -59.5349 7 -41.8917 8 -42.0435 9 -42.0139 10 -41.8437
11 -41.8783 12 -41.8602 13 -41.7829 14 -41.8093 15 -41.7853
16 -41.7921 17 -41.7981 18 -41.7869 19 -80.3292 20 -80.2497
21 -80.2518
E-fermi : -6.0655 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
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spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.8065 1.00000
3 -24.7702 1.00000
4 -18.7758 1.00000
5 -17.1351 1.00000
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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
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pseudopotential strength for first ion, spin component: 2
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27.406 38.252 -0.005 0.011 -0.001 -0.010 0.021 -0.001
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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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 1140.13750 2169.44890 1312.93991 -44.49816 -213.27829 -228.59122
Hartree 1715.58763 2760.24456 2064.36807 -51.85901 -187.08305 -192.59675
E(xc) -215.74662 -215.44184 -215.61469 0.22054 -0.02366 0.02316
Local -3414.59315 -5497.30935 -3951.24471 95.51293 402.63360 419.95111
n-local -88.30619 -93.58226 -95.48517 -2.35308 -1.55250 -1.82194
augment 13.69341 15.27875 15.68264 0.60232 0.21096 0.41323
Kinetic 845.26981 857.25531 865.19555 2.33674 -0.92249 2.60894
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0134673 -3.1617865 -3.2142579 -0.0377254 -0.0154346 -0.0134864
in kB -0.4023424 -0.4221452 -0.4291509 -0.0050369 -0.0020608 -0.0018006
external PRESSURE = -0.4178795 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
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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
-----------------------------------------------------------------------------------------------
-.869E+01 -.334E+02 0.508E+02 0.873E+01 0.343E+02 -.529E+02 -.219E-01 -.852E+00 0.214E+01 -.211E-03 -.425E-03 -.225E-02
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0.815E+02 0.214E+03 -.743E+02 -.832E+02 -.220E+03 0.781E+02 0.171E+01 0.507E+01 -.381E+01 -.352E-02 0.294E-02 -.600E-02
-.232E+03 0.708E+02 0.241E+02 0.237E+03 -.731E+02 -.265E+02 -.579E+01 0.232E+01 0.237E+01 0.233E-02 0.209E-02 0.129E-02
0.220E+03 -.977E+02 -.348E+02 -.227E+03 0.998E+02 0.341E+02 0.625E+01 -.204E+01 0.737E+00 0.330E-02 -.442E-02 0.108E-02
0.193E+02 0.184E+02 0.808E+02 -.210E+02 -.208E+02 -.855E+02 0.169E+01 0.242E+01 0.475E+01 0.758E-03 -.295E-03 -.112E-03
-.122E+02 -.494E+02 0.627E+02 0.127E+02 0.523E+02 -.675E+02 -.492E+00 -.281E+01 0.489E+01 0.610E-03 0.595E-03 -.533E-03
-.306E+02 -.618E+02 -.308E+02 0.325E+02 0.645E+02 0.354E+02 -.183E+01 -.274E+01 -.466E+01 0.360E-03 0.811E-04 -.341E-03
-.381E+02 0.730E+02 -.189E+02 0.424E+02 -.763E+02 0.198E+02 -.436E+01 0.335E+01 -.929E+00 -.124E-03 -.454E-03 -.131E-02
0.378E+02 0.191E+02 -.699E+02 -.397E+02 -.173E+02 0.748E+02 0.190E+01 -.182E+01 -.494E+01 -.612E-03 0.237E-03 -.784E-03
0.584E+02 0.625E+02 0.221E+02 -.625E+02 -.655E+02 -.246E+02 0.407E+01 0.303E+01 0.248E+01 -.757E-03 0.934E-03 -.867E-03
-.375E+02 0.754E+02 -.698E+00 0.376E+02 -.809E+02 0.789E+00 -.398E-01 0.556E+01 -.107E+00 0.938E-03 0.654E-03 0.107E-02
-.509E+02 -.768E+01 0.633E+02 0.517E+02 0.937E+01 -.686E+02 -.814E+00 -.170E+01 0.524E+01 -.956E-04 -.272E-03 0.227E-03
-.802E+02 -.133E+02 -.359E+02 0.845E+02 0.151E+02 0.390E+02 -.432E+01 -.185E+01 -.313E+01 -.421E-03 0.848E-03 -.584E-03
0.766E+02 0.339E+02 -.593E+01 -.800E+02 -.383E+02 0.566E+01 0.342E+01 0.436E+01 0.267E+00 -.102E-03 -.932E-03 0.673E-03
0.453E+02 -.500E+02 -.572E+02 -.468E+02 0.533E+02 0.615E+02 0.158E+01 -.324E+01 -.436E+01 0.605E-04 0.215E-03 0.413E-03
0.436E+02 -.523E+02 0.464E+02 -.442E+02 0.553E+02 -.510E+02 0.572E+00 -.298E+01 0.465E+01 -.602E-04 -.562E-03 -.142E-02
0.808E+02 0.145E+03 0.207E+03 -.841E+02 -.144E+03 -.241E+03 0.334E+01 -.971E+00 0.341E+02 0.306E-02 0.883E-02 -.327E-02
-.146E+03 -.340E+02 -.207E+03 0.141E+03 0.451E+02 0.239E+03 0.425E+01 -.111E+02 -.328E+02 0.499E-02 -.448E-02 -.230E-02
0.255E+02 -.115E+03 -.229E+03 -.676E+01 0.120E+03 0.258E+03 -.187E+02 -.466E+01 -.297E+02 -.199E-02 -.256E-02 -.120E-01
-----------------------------------------------------------------------------------------------
0.707E+01 0.871E+01 0.248E+02 0.284E-13 -.568E-13 0.114E-12 -.708E+01 -.873E+01 -.248E+02 0.156E-01 0.108E-02 -.264E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23449 10.44210 10.27067 0.013507 0.000795 0.006171
6.41630 11.40488 8.68915 0.007554 0.021825 0.002875
6.93007 12.64321 8.62799 -0.002421 -0.020523 -0.010498
5.22092 7.93978 10.64615 -0.000024 -0.010901 0.005170
8.85263 9.74344 10.53272 -0.002206 0.000525 0.004691
3.95858 11.59385 11.19004 -0.021462 0.014385 -0.014749
6.08590 10.93535 7.75543 -0.008337 -0.002878 -0.012506
7.02624 13.18957 7.68405 -0.003156 -0.002412 0.007646
7.28138 13.16885 9.52134 -0.000824 0.005462 0.008887
6.08668 7.28158 10.82825 -0.001002 0.005850 0.008037
4.84827 8.30780 11.61673 0.001891 -0.003438 0.009984
4.42740 7.35089 10.16289 0.003742 -0.000818 -0.002295
8.85381 8.64014 10.55269 -0.008270 0.010250 -0.014517
9.00328 10.08049 9.49234 0.004427 -0.001727 0.009958
9.69417 10.10401 11.14277 -0.005024 -0.001328 -0.006701
3.28350 10.72170 11.13539 0.010426 0.017694 -0.004832
3.65169 12.22314 12.03857 0.004966 -0.012171 -0.012382
3.85158 12.18090 10.26030 0.006517 -0.010894 0.024416
5.57763 9.01037 9.77152 -0.011023 -0.007221 -0.013711
7.64912 10.26129 11.09249 0.016412 -0.006119 0.001530
5.30818 11.19201 11.40951 -0.005693 0.003643 0.002827
-----------------------------------------------------------------------------------
total drift: 0.002450 -0.015508 -0.000263
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5464732027 eV
energy without entropy= -116.5584594687 energy(sigma->0) = -116.55046862
d Force = 0.6508130E-04[ 0.547E-04, 0.755E-04] d Energy = 0.6700320E-04-0.192E-05
d Force = 0.1616223E+00[ 0.162E+00, 0.162E+00] d Ewald = 0.1616222E+00 0.397E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000067 1 .order -0.000065 -0.000075 -0.000055
(g-gl).g = 0.449E-03 g.g = 0.455E-03 gl.gl = 0.814E-03
g(Force) = 0.455E-03 g(Stress)= 0.000E+00 ortho =-0.748E-06
gamma = 0.55117
trial = 0.16593
opt step = 0.60151 (harmonic = 0.60151) maximal distance =0.00216883
next E = -116.546543 (d E = -0.00014)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 294( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6744627E-04 (-0.2048037E-02)
number of electron 54.0000010 magnetization -0.0000011
augmentation part 2.4832599 magnetization -0.0000002
free energy = -0.116546539952E+03 energy without entropy= -0.116558525174E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 294( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1432699E-04 (-0.3349722E-04)
number of electron 54.0000010 magnetization -0.0000011
augmentation part 2.4828953 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4350
1.4350
free energy = -0.116546554279E+03 energy without entropy= -0.116558540714E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 294( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1277726E-06 (-0.2308995E-05)
number of electron 54.0000010 magnetization -0.0000011
augmentation part 2.4828953 magnetization 0.0000001
free energy = -0.116546554152E+03 energy without entropy= -0.116558539999E+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 -93.7780 2 -58.4213 3 -58.8402 4 -59.5787 5 -59.5346
6 -59.5319 7 -41.8906 8 -42.0528 9 -42.0119 10 -41.8453
11 -41.8755 12 -41.8602 13 -41.7828 14 -41.8075 15 -41.7848
16 -41.7947 17 -41.7999 18 -41.7928 19 -80.3285 20 -80.2507
21 -80.2478
E-fermi : -6.0652 XC(G=0): -0.2569 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4570 1.00000
2 -24.8036 1.00000
3 -24.7631 1.00000
4 -18.7790 1.00000
5 -17.1338 1.00000
6 -16.7116 1.00000
7 -16.4180 1.00000
8 -14.1617 1.00000
9 -12.9116 1.00000
10 -11.8488 1.00000
11 -11.5715 1.00000
12 -11.3778 1.00000
13 -10.8734 1.00000
14 -10.8276 1.00000
15 -10.6724 1.00000
16 -10.4891 1.00000
17 -10.4308 1.00000
18 -10.2230 1.00000
19 -9.6572 1.00000
20 -8.2933 1.00000
21 -7.7478 1.00000
22 -7.5398 1.00000
23 -6.9022 1.00000
24 -6.8058 1.00000
25 -6.6936 1.00004
26 -6.6080 1.00042
27 -6.2331 0.99953
28 -1.6207 -0.00000
29 -0.5460 0.00000
30 -0.1808 0.00000
31 -0.1574 0.00000
32 0.0458 0.00000
33 0.1030 0.00000
34 0.1086 0.00000
35 0.2391 0.00000
36 0.2946 0.00000
37 0.2986 0.00000
38 0.3648 0.00000
39 0.4587 0.00000
40 0.4607 0.00000
41 0.4665 0.00000
42 0.4781 0.00000
43 0.5008 0.00000
44 0.5199 0.00000
45 0.5559 0.00000
46 0.5942 0.00000
47 0.6573 0.00000
48 0.6701 0.00000
49 0.6874 0.00000
50 0.7106 0.00000
51 0.7509 0.00000
52 0.7913 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4570 1.00000
2 -24.8036 1.00000
3 -24.7631 1.00000
4 -18.7790 1.00000
5 -17.1338 1.00000
6 -16.7116 1.00000
7 -16.4180 1.00000
8 -14.1617 1.00000
9 -12.9116 1.00000
10 -11.8488 1.00000
11 -11.5715 1.00000
12 -11.3778 1.00000
13 -10.8734 1.00000
14 -10.8276 1.00000
15 -10.6724 1.00000
16 -10.4891 1.00000
17 -10.4308 1.00000
18 -10.2230 1.00000
19 -9.6572 1.00000
20 -8.2933 1.00000
21 -7.7478 1.00000
22 -7.5398 1.00000
23 -6.9022 1.00000
24 -6.8058 1.00000
25 -6.6936 1.00004
26 -6.6080 1.00042
27 -6.2331 0.99954
28 -1.6207 -0.00000
29 -0.5460 0.00000
30 -0.1808 0.00000
31 -0.1574 0.00000
32 0.0459 0.00000
33 0.1031 0.00000
34 0.1087 0.00000
35 0.2392 0.00000
36 0.2948 0.00000
37 0.2987 0.00000
38 0.3649 0.00000
39 0.4588 0.00000
40 0.4608 0.00000
41 0.4666 0.00000
42 0.4782 0.00000
43 0.5008 0.00000
44 0.5200 0.00000
45 0.5562 0.00000
46 0.5945 0.00000
47 0.6575 0.00000
48 0.6703 0.00000
49 0.6875 0.00000
50 0.7108 0.00000
51 0.7510 0.00000
52 0.7914 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.001 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.163 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.001 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.163 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.572 -5.965 -0.687 1.211 -0.101 0.294 -0.511 0.045
-5.965 3.263 0.501 -0.893 0.074 -0.199 0.346 -0.031
-0.687 0.501 5.218 0.602 0.017 -1.635 -0.308 -0.008
1.211 -0.893 0.602 5.396 0.250 -0.307 -1.686 -0.122
-0.101 0.074 0.017 0.250 5.548 -0.008 -0.122 -1.787
0.294 -0.199 -1.635 -0.307 -0.008 0.536 0.134 0.002
-0.511 0.346 -0.308 -1.686 -0.122 0.134 0.549 0.052
0.045 -0.031 -0.008 -0.122 -1.787 0.002 0.052 0.602
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
------------------------ 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 1139.41078 2169.49146 1313.19880 -44.73255 -213.76493 -228.44680
Hartree 1715.18289 2760.28800 2064.40390 -52.09728 -187.23242 -192.56100
E(xc) -215.74225 -215.43650 -215.60919 0.22043 -0.02312 0.02306
Local -3413.51114 -5497.38759 -3951.49343 95.98694 403.21420 419.78262
n-local -88.30635 -93.58250 -95.47107 -2.35518 -1.57049 -1.81160
augment 13.69405 15.27781 15.67871 0.60331 0.21282 0.41157
Kinetic 845.28845 857.24941 865.14806 2.34863 -0.89604 2.59241
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0394093 -3.1557673 -3.2000767 -0.0257029 -0.0599751 -0.0097341
in kB -0.4058061 -0.4213416 -0.4272575 -0.0034317 -0.0080076 -0.0012996
external PRESSURE = -0.4181351 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
-----------------------------------------------------------------------------------------------
-.858E+01 -.334E+02 0.508E+02 0.862E+01 0.343E+02 -.530E+02 -.543E-01 -.867E+00 0.216E+01 0.227E-02 0.555E-03 -.507E-02
0.186E+02 -.474E+01 0.142E+03 -.193E+02 0.240E+01 -.140E+03 0.675E+00 0.235E+01 -.221E+01 0.345E-02 0.993E-03 -.282E-02
-.650E+02 -.184E+03 0.895E+02 0.651E+02 0.184E+03 -.896E+02 -.157E+00 -.429E+00 0.159E+00 0.232E-02 0.634E-03 0.401E-03
0.814E+02 0.214E+03 -.744E+02 -.831E+02 -.219E+03 0.782E+02 0.170E+01 0.507E+01 -.381E+01 -.323E-02 0.592E-03 -.481E-02
-.232E+03 0.708E+02 0.241E+02 0.237E+03 -.731E+02 -.265E+02 -.578E+01 0.232E+01 0.237E+01 0.310E-02 0.195E-02 0.677E-03
0.220E+03 -.977E+02 -.348E+02 -.226E+03 0.997E+02 0.340E+02 0.625E+01 -.204E+01 0.746E+00 -.244E-02 -.119E-02 -.134E-02
0.193E+02 0.184E+02 0.808E+02 -.210E+02 -.208E+02 -.855E+02 0.169E+01 0.241E+01 0.475E+01 0.894E-03 0.412E-03 0.108E-04
-.122E+02 -.495E+02 0.627E+02 0.127E+02 0.523E+02 -.676E+02 -.493E+00 -.282E+01 0.490E+01 0.390E-03 0.376E-03 -.235E-03
-.306E+02 -.617E+02 -.308E+02 0.325E+02 0.645E+02 0.354E+02 -.183E+01 -.273E+01 -.466E+01 0.895E-04 -.441E-04 -.113E-02
-.381E+02 0.729E+02 -.189E+02 0.425E+02 -.763E+02 0.199E+02 -.437E+01 0.335E+01 -.933E+00 0.154E-03 -.928E-03 -.125E-02
0.378E+02 0.191E+02 -.698E+02 -.397E+02 -.172E+02 0.748E+02 0.190E+01 -.182E+01 -.493E+01 -.668E-03 -.934E-04 -.475E-03
0.584E+02 0.625E+02 0.221E+02 -.624E+02 -.656E+02 -.246E+02 0.407E+01 0.303E+01 0.248E+01 -.109E-02 0.544E-03 -.948E-03
-.375E+02 0.754E+02 -.574E+00 0.375E+02 -.809E+02 0.655E+00 -.353E-01 0.556E+01 -.965E-01 0.116E-02 0.317E-03 0.116E-02
-.510E+02 -.777E+01 0.633E+02 0.518E+02 0.947E+01 -.685E+02 -.817E+00 -.170E+01 0.523E+01 -.162E-04 -.174E-03 -.264E-03
-.802E+02 -.131E+02 -.359E+02 0.845E+02 0.150E+02 0.390E+02 -.432E+01 -.184E+01 -.314E+01 -.594E-04 0.111E-02 -.499E-03
0.765E+02 0.340E+02 -.584E+01 -.800E+02 -.383E+02 0.556E+01 0.342E+01 0.436E+01 0.274E+00 -.773E-03 -.544E-03 0.508E-03
0.453E+02 -.500E+02 -.572E+02 -.468E+02 0.532E+02 0.616E+02 0.158E+01 -.323E+01 -.437E+01 -.584E-03 0.675E-03 0.661E-04
0.436E+02 -.524E+02 0.464E+02 -.441E+02 0.554E+02 -.510E+02 0.566E+00 -.299E+01 0.466E+01 -.537E-03 -.293E-03 -.181E-02
0.809E+02 0.145E+03 0.207E+03 -.842E+02 -.144E+03 -.241E+03 0.337E+01 -.961E+00 0.341E+02 0.438E-02 0.933E-02 -.369E-02
-.146E+03 -.341E+02 -.207E+03 0.141E+03 0.452E+02 0.239E+03 0.425E+01 -.111E+02 -.328E+02 0.489E-02 -.359E-02 -.291E-02
0.256E+02 -.115E+03 -.229E+03 -.692E+01 0.120E+03 0.258E+03 -.187E+02 -.464E+01 -.297E+02 -.162E-02 -.125E-02 -.146E-01
-----------------------------------------------------------------------------------------------
0.706E+01 0.872E+01 0.248E+02 -.142E-13 0.568E-13 0.000E+00 -.706E+01 -.875E+01 -.248E+02 0.121E-01 0.938E-02 -.391E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23487 10.44231 10.27001 -0.013670 -0.006386 0.034396
6.41582 11.40501 8.68924 0.004673 0.015603 -0.020886
6.92976 12.64312 8.62758 0.001067 -0.023369 0.027211
5.22154 7.93937 10.64687 -0.005879 0.001562 0.006349
8.85235 9.74319 10.53246 0.002346 0.001262 -0.003227
3.95799 11.59464 11.18970 0.013522 -0.002429 0.002035
6.08526 10.93559 7.75515 -0.006447 -0.000459 -0.003409
7.02587 13.18905 7.68442 -0.001457 0.011460 -0.016502
7.28124 13.16857 9.52137 -0.003027 0.002631 -0.000206
6.08760 7.28212 10.82957 0.003668 0.002964 0.009532
4.84800 8.30785 11.61718 0.004792 -0.005775 0.004438
4.42863 7.34984 10.16346 0.004131 -0.001910 -0.001589
8.85254 8.63978 10.55040 -0.009862 0.013042 -0.014176
9.00370 10.08197 9.49246 0.004093 -0.004364 0.017103
9.69434 10.10189 11.14328 -0.010384 -0.002664 -0.008178
3.28364 10.72237 11.13372 0.004644 0.013994 -0.006111
3.65135 12.22248 12.03914 0.001628 -0.008753 -0.010247
3.85228 12.18247 10.26110 0.003324 -0.000743 0.010299
5.57761 9.00997 9.77160 -0.005070 -0.001409 -0.010089
7.64908 10.26159 11.09242 0.023368 -0.007440 -0.001324
5.30834 11.19218 11.40985 -0.015460 0.003185 -0.015418
-----------------------------------------------------------------------------------
total drift: 0.005696 -0.018506 -0.000769
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5465541516 eV
energy without entropy= -116.5585399993 energy(sigma->0) = -116.55054943
d Force = 0.8260713E-04[ 0.217E-04, 0.144E-03] d Energy = 0.8094890E-04 0.166E-05
d Force = 0.4252461E+00[ 0.426E+00, 0.425E+00] d Ewald = 0.4252461E+00-0.884E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 295( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7389443E-04 (-0.4192366E-03)
number of electron 54.0000010 magnetization -0.0000011
augmentation part 2.4831965 magnetization -0.0000008
free energy = -0.116546628174E+03 energy without entropy= -0.116558621019E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 295( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2833653E-05 (-0.7871820E-05)
number of electron 54.0000010 magnetization -0.0000011
augmentation part 2.4831965 magnetization -0.0000008
free energy = -0.116546631007E+03 energy without entropy= -0.116558623946E+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 -93.7782 2 -58.4221 3 -58.8404 4 -59.5777 5 -59.5355
6 -59.5324 7 -41.8911 8 -42.0485 9 -42.0130 10 -41.8448
11 -41.8756 12 -41.8601 13 -41.7840 14 -41.8091 15 -41.7861
16 -41.7960 17 -41.8015 18 -41.7956 19 -80.3255 20 -80.2507
21 -80.2460
E-fermi : -6.0647 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 -25.4556 1.00000
2 -24.8020 1.00000
3 -24.7631 1.00000
4 -18.7823 1.00000
5 -17.1340 1.00000
6 -16.7109 1.00000
7 -16.4193 1.00000
8 -14.1598 1.00000
9 -12.9119 1.00000
10 -11.8472 1.00000
11 -11.5721 1.00000
12 -11.3779 1.00000
13 -10.8730 1.00000
14 -10.8274 1.00000
15 -10.6732 1.00000
16 -10.4895 1.00000
17 -10.4309 1.00000
18 -10.2237 1.00000
19 -9.6593 1.00000
20 -8.2917 1.00000
21 -7.7469 1.00000
22 -7.5394 1.00000
23 -6.9038 1.00000
24 -6.8047 1.00000
25 -6.6927 1.00004
26 -6.6067 1.00043
27 -6.2327 0.99953
28 -1.6181 -0.00000
29 -0.5462 0.00000
30 -0.1818 0.00000
31 -0.1588 0.00000
32 0.0457 0.00000
33 0.1026 0.00000
34 0.1085 0.00000
35 0.2384 0.00000
36 0.2954 0.00000
37 0.2993 0.00000
38 0.3645 0.00000
39 0.4574 0.00000
40 0.4610 0.00000
41 0.4668 0.00000
42 0.4784 0.00000
43 0.5011 0.00000
44 0.5203 0.00000
45 0.5571 0.00000
46 0.5947 0.00000
47 0.6568 0.00000
48 0.6707 0.00000
49 0.6879 0.00000
50 0.7114 0.00000
51 0.7515 0.00000
52 0.7918 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 -24.8020 1.00000
3 -24.7631 1.00000
4 -18.7823 1.00000
5 -17.1340 1.00000
6 -16.7109 1.00000
7 -16.4193 1.00000
8 -14.1598 1.00000
9 -12.9119 1.00000
10 -11.8472 1.00000
11 -11.5721 1.00000
12 -11.3779 1.00000
13 -10.8730 1.00000
14 -10.8274 1.00000
15 -10.6732 1.00000
16 -10.4895 1.00000
17 -10.4309 1.00000
18 -10.2237 1.00000
19 -9.6593 1.00000
20 -8.2917 1.00000
21 -7.7469 1.00000
22 -7.5394 1.00000
23 -6.9038 1.00000
24 -6.8047 1.00000
25 -6.6927 1.00004
26 -6.6067 1.00043
27 -6.2327 0.99953
28 -1.6181 -0.00000
29 -0.5463 0.00000
30 -0.1818 0.00000
31 -0.1588 0.00000
32 0.0457 0.00000
33 0.1027 0.00000
34 0.1085 0.00000
35 0.2385 0.00000
36 0.2955 0.00000
37 0.2995 0.00000
38 0.3646 0.00000
39 0.4574 0.00000
40 0.4611 0.00000
41 0.4668 0.00000
42 0.4785 0.00000
43 0.5013 0.00000
44 0.5204 0.00000
45 0.5573 0.00000
46 0.5949 0.00000
47 0.6571 0.00000
48 0.6709 0.00000
49 0.6881 0.00000
50 0.7116 0.00000
51 0.7516 0.00000
52 0.7919 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.001 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.001 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.556 -5.956 -0.682 1.211 -0.103 0.292 -0.512 0.046
-5.956 3.257 0.498 -0.893 0.075 -0.198 0.346 -0.031
-0.682 0.498 5.212 0.603 0.016 -1.633 -0.308 -0.007
1.211 -0.893 0.603 5.389 0.248 -0.307 -1.684 -0.122
-0.103 0.075 0.016 0.248 5.543 -0.008 -0.122 -1.785
0.292 -0.198 -1.633 -0.307 -0.008 0.535 0.134 0.002
-0.512 0.346 -0.308 -1.684 -0.122 0.134 0.548 0.051
0.046 -0.031 -0.007 -0.122 -1.785 0.002 0.051 0.601
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
------------------------ 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 1139.36604 2169.53368 1313.15756 -44.89435 -213.73547 -228.45299
Hartree 1715.11006 2760.29513 2064.39512 -52.21365 -187.28127 -192.55923
E(xc) -215.74496 -215.43924 -215.61174 0.22049 -0.02298 0.02326
Local -3413.39388 -5497.41824 -3951.44671 96.26943 403.24662 419.78830
n-local -88.31558 -93.59399 -95.48220 -2.35931 -1.56591 -1.81213
augment 13.69295 15.27629 15.67704 0.60389 0.21230 0.41152
Kinetic 845.30910 857.27221 865.16069 2.35263 -0.91296 2.58478
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0321231 -3.1300197 -3.2060780 -0.0208698 -0.0596716 -0.0164996
in kB -0.4048332 -0.4179039 -0.4280588 -0.0027864 -0.0079670 -0.0022029
external PRESSURE = -0.4169320 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
-----------------------------------------------------------------------------------------------
-.859E+01 -.334E+02 0.508E+02 0.862E+01 0.342E+02 -.529E+02 -.469E-01 -.870E+00 0.216E+01 0.783E-03 -.941E-03 0.595E-03
0.187E+02 -.463E+01 0.142E+03 -.194E+02 0.228E+01 -.140E+03 0.673E+00 0.234E+01 -.220E+01 -.417E-04 -.783E-02 0.284E-02
-.650E+02 -.184E+03 0.895E+02 0.652E+02 0.184E+03 -.897E+02 -.155E+00 -.416E+00 0.150E+00 0.417E-02 0.822E-02 -.264E-02
0.813E+02 0.214E+03 -.744E+02 -.831E+02 -.219E+03 0.782E+02 0.170E+01 0.507E+01 -.381E+01 -.110E-02 0.360E-02 -.483E-02
-.232E+03 0.708E+02 0.242E+02 0.237E+03 -.732E+02 -.265E+02 -.578E+01 0.232E+01 0.237E+01 -.392E-04 0.166E-02 0.296E-02
0.220E+03 -.977E+02 -.348E+02 -.226E+03 0.997E+02 0.340E+02 0.625E+01 -.204E+01 0.747E+00 0.133E-02 -.311E-02 0.127E-02
0.193E+02 0.184E+02 0.807E+02 -.210E+02 -.208E+02 -.855E+02 0.169E+01 0.241E+01 0.475E+01 0.379E-03 -.723E-03 0.396E-04
-.122E+02 -.495E+02 0.627E+02 0.127E+02 0.523E+02 -.676E+02 -.492E+00 -.282E+01 0.490E+01 0.429E-03 0.515E-03 0.282E-03
-.307E+02 -.618E+02 -.308E+02 0.325E+02 0.645E+02 0.354E+02 -.183E+01 -.273E+01 -.466E+01 0.361E-03 0.785E-03 -.255E-03
-.381E+02 0.729E+02 -.190E+02 0.425E+02 -.763E+02 0.199E+02 -.437E+01 0.334E+01 -.934E+00 -.403E-03 -.382E-04 -.121E-02
0.378E+02 0.190E+02 -.698E+02 -.397E+02 -.172E+02 0.748E+02 0.190E+01 -.182E+01 -.493E+01 -.181E-03 0.568E-03 -.760E-03
0.583E+02 0.625E+02 0.221E+02 -.624E+02 -.656E+02 -.246E+02 0.407E+01 0.304E+01 0.248E+01 -.417E-03 0.962E-03 -.562E-03
-.375E+02 0.754E+02 -.516E+00 0.375E+02 -.810E+02 0.593E+00 -.324E-01 0.556E+01 -.915E-01 0.663E-03 -.114E-02 0.145E-02
-.510E+02 -.781E+01 0.633E+02 0.518E+02 0.952E+01 -.685E+02 -.819E+00 -.171E+01 0.524E+01 -.877E-04 0.339E-03 -.145E-02
-.802E+02 -.131E+02 -.359E+02 0.845E+02 0.149E+02 0.391E+02 -.432E+01 -.184E+01 -.314E+01 0.773E-03 0.138E-02 0.727E-03
0.766E+02 0.340E+02 -.580E+01 -.800E+02 -.383E+02 0.552E+01 0.342E+01 0.436E+01 0.277E+00 -.462E-03 -.125E-02 0.787E-03
0.453E+02 -.499E+02 -.572E+02 -.469E+02 0.532E+02 0.616E+02 0.158E+01 -.323E+01 -.437E+01 -.114E-03 0.588E-03 0.815E-03
0.436E+02 -.524E+02 0.464E+02 -.441E+02 0.554E+02 -.510E+02 0.565E+00 -.299E+01 0.466E+01 -.285E-03 -.159E-03 -.163E-02
0.809E+02 0.145E+03 0.207E+03 -.843E+02 -.144E+03 -.241E+03 0.338E+01 -.955E+00 0.341E+02 0.458E-02 0.775E-02 0.637E-02
-.146E+03 -.341E+02 -.207E+03 0.141E+03 0.453E+02 0.239E+03 0.426E+01 -.111E+02 -.328E+02 -.204E-01 0.436E-02 0.191E-02
0.256E+02 -.115E+03 -.229E+03 -.691E+01 0.120E+03 0.258E+03 -.187E+02 -.464E+01 -.297E+02 0.110E-01 -.444E-02 0.318E-02
-----------------------------------------------------------------------------------------------
0.704E+01 0.873E+01 0.248E+02 0.142E-13 -.284E-13 0.000E+00 -.703E+01 -.876E+01 -.248E+02 0.946E-03 0.111E-01 0.988E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23485 10.44231 10.27017 -0.013644 -0.008356 0.027050
6.41570 11.40525 8.68902 -0.005241 -0.014501 -0.011203
6.92966 12.64280 8.62775 0.010923 0.007730 0.012977
5.22170 7.93924 10.64723 -0.004939 0.004936 0.000963
8.85227 9.74312 10.53232 0.004381 0.000488 -0.003731
3.95794 11.59491 11.18960 0.019313 -0.007492 0.005229
6.08494 10.93568 7.75500 -0.004944 0.001429 -0.001868
7.02571 13.18899 7.68436 -0.001397 0.007846 -0.008895
7.28115 13.16850 9.52138 -0.002767 0.000912 0.000191
6.08801 7.28236 10.83019 0.004033 0.002235 0.008721
4.84795 8.30779 11.61740 0.004305 -0.005073 0.003897
4.42915 7.34941 10.16366 0.003050 -0.002480 -0.001375
8.85194 8.63980 10.54935 -0.008445 0.010191 -0.013133
9.00391 10.08249 9.49272 0.004925 -0.003366 0.012971
9.69428 10.10104 11.14337 -0.008225 -0.002127 -0.007003
3.28375 10.72279 11.13301 0.000920 0.009389 -0.006271
3.65123 12.22212 12.03924 -0.000127 -0.004860 -0.006118
3.85259 12.18306 10.26153 0.001799 0.004306 0.001782
5.57754 9.00980 9.77151 -0.002477 0.002901 -0.002198
7.64935 10.26161 11.09237 0.011253 -0.005295 0.001231
5.30821 11.19228 11.40980 -0.012697 0.001187 -0.013219
-----------------------------------------------------------------------------------
total drift: 0.001478 -0.018363 0.004174
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5466310075 eV
energy without entropy= -116.5586239460 energy(sigma->0) = -116.55062865
d Force = 0.7463494E-04[ 0.539E-04, 0.954E-04] d Energy = 0.7685586E-04-0.222E-05
d Force = 0.4376470E-01[ 0.439E-01, 0.437E-01] d Ewald = 0.4376467E-01 0.220E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000077 1 .order -0.000075 -0.000095 -0.000054
(g-gl).g = 0.301E-03 g.g = 0.344E-03 gl.gl = 0.455E-03
g(Force) = 0.344E-03 g(Stress)= 0.000E+00 ortho = 0.498E-04
gamma = 0.66151
trial = 0.25305
opt step = 0.58175 (harmonic = 0.58175) maximal distance =0.00143697
next E = -116.546664 (d E = -0.00011)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 296( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4343271E-04 (-0.7198692E-03)
number of electron 54.0000010 magnetization -0.0000010
augmentation part 2.4832347 magnetization -0.0000008
free energy = -0.116546671607E+03 energy without entropy= -0.116558673850E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 296( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.2767678E-05 (-0.1166380E-04)
number of electron 54.0000010 magnetization -0.0000009
augmentation part 2.4831556 magnetization -0.0000008
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3621
1.3621
free energy = -0.116546674374E+03 energy without entropy= -0.116558675622E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 296( 3) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5525990E-06 (-0.9778318E-06)
number of electron 54.0000010 magnetization -0.0000009
augmentation part 2.4831556 magnetization -0.0000008
free energy = -0.116546674927E+03 energy without entropy= -0.116558676555E+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 -93.7803 2 -58.4202 3 -58.8381 4 -59.5780 5 -59.5325
6 -59.5301 7 -41.8900 8 -42.0441 9 -42.0129 10 -41.8445
11 -41.8759 12 -41.8606 13 -41.7843 14 -41.8093 15 -41.7868
16 -41.7982 17 -41.8034 18 -41.7985 19 -80.3268 20 -80.2516
21 -80.2474
E-fermi : -6.0656 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 -25.4556 1.00000
2 -24.8019 1.00000
3 -24.7644 1.00000
4 -18.7840 1.00000
5 -17.1344 1.00000
6 -16.7109 1.00000
7 -16.4204 1.00000
8 -14.1571 1.00000
9 -12.9124 1.00000
10 -11.8465 1.00000
11 -11.5733 1.00000
12 -11.3776 1.00000
13 -10.8731 1.00000
14 -10.8271 1.00000
15 -10.6741 1.00000
16 -10.4897 1.00000
17 -10.4315 1.00000
18 -10.2249 1.00000
19 -9.6606 1.00000
20 -8.2897 1.00000
21 -7.7470 1.00000
22 -7.5395 1.00000
23 -6.9050 1.00000
24 -6.8046 1.00000
25 -6.6929 1.00004
26 -6.6066 1.00044
27 -6.2335 0.99951
28 -1.6138 -0.00000
29 -0.5460 0.00000
30 -0.1820 0.00000
31 -0.1590 0.00000
32 0.0452 0.00000
33 0.1023 0.00000
34 0.1075 0.00000
35 0.2369 0.00000
36 0.2955 0.00000
37 0.2991 0.00000
38 0.3644 0.00000
39 0.4562 0.00000
40 0.4596 0.00000
41 0.4659 0.00000
42 0.4781 0.00000
43 0.5012 0.00000
44 0.5193 0.00000
45 0.5559 0.00000
46 0.5936 0.00000
47 0.6560 0.00000
48 0.6709 0.00000
49 0.6871 0.00000
50 0.7099 0.00000
51 0.7507 0.00000
52 0.7911 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 -24.8019 1.00000
3 -24.7644 1.00000
4 -18.7840 1.00000
5 -17.1344 1.00000
6 -16.7109 1.00000
7 -16.4204 1.00000
8 -14.1571 1.00000
9 -12.9124 1.00000
10 -11.8465 1.00000
11 -11.5733 1.00000
12 -11.3776 1.00000
13 -10.8731 1.00000
14 -10.8271 1.00000
15 -10.6741 1.00000
16 -10.4897 1.00000
17 -10.4315 1.00000
18 -10.2249 1.00000
19 -9.6606 1.00000
20 -8.2897 1.00000
21 -7.7470 1.00000
22 -7.5395 1.00000
23 -6.9050 1.00000
24 -6.8046 1.00000
25 -6.6929 1.00004
26 -6.6066 1.00044
27 -6.2335 0.99951
28 -1.6138 -0.00000
29 -0.5460 0.00000
30 -0.1820 0.00000
31 -0.1590 0.00000
32 0.0452 0.00000
33 0.1024 0.00000
34 0.1075 0.00000
35 0.2370 0.00000
36 0.2956 0.00000
37 0.2993 0.00000
38 0.3644 0.00000
39 0.4562 0.00000
40 0.4597 0.00000
41 0.4660 0.00000
42 0.4782 0.00000
43 0.5013 0.00000
44 0.5194 0.00000
45 0.5560 0.00000
46 0.5937 0.00000
47 0.6561 0.00000
48 0.6710 0.00000
49 0.6873 0.00000
50 0.7101 0.00000
51 0.7509 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
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.557 -5.956 -0.682 1.213 -0.102 0.292 -0.512 0.045
-5.956 3.258 0.498 -0.895 0.075 -0.198 0.347 -0.031
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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 1139.30773 2169.58831 1313.10410 -45.10433 -213.69700 -228.46094
Hartree 1715.01384 2760.31829 2064.39789 -52.36062 -187.33901 -192.55568
E(xc) -215.74841 -215.44246 -215.61491 0.22064 -0.02274 0.02351
Local -3413.23538 -5497.46663 -3951.40043 96.63288 403.28549 419.79307
n-local -88.33005 -93.61034 -95.49535 -2.36498 -1.56122 -1.81226
augment 13.69341 15.27595 15.67649 0.60449 0.21189 0.41142
Kinetic 845.33766 857.30337 865.17471 2.35869 -0.93116 2.57448
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0170539 -3.0893655 -3.2133494 -0.0132262 -0.0537538 -0.0264004
in kB -0.4028213 -0.4124759 -0.4290296 -0.0017659 -0.0071769 -0.0035248
external PRESSURE = -0.4147756 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
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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
-----------------------------------------------------------------------------------------------
-.860E+01 -.333E+02 0.508E+02 0.862E+01 0.342E+02 -.529E+02 -.403E-01 -.877E+00 0.215E+01 0.355E-03 0.104E-02 0.102E-02
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-----------------------------------------------------------------------------------------------
0.701E+01 0.874E+01 0.248E+02 -.568E-13 0.426E-13 0.114E-12 -.700E+01 -.877E+01 -.248E+02 -.339E-02 0.921E-02 0.131E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23482 10.44232 10.27038 -0.012536 -0.010449 0.016786
6.41554 11.40556 8.68874 -0.019437 -0.054344 0.000307
6.92952 12.64238 8.62798 0.022633 0.047896 -0.005901
5.22192 7.93906 10.64769 -0.002171 0.007508 -0.003175
8.85216 9.74301 10.53214 0.006785 -0.001085 -0.005297
3.95786 11.59527 11.18946 0.025841 -0.012664 0.009432
6.08452 10.93579 7.75481 -0.003761 0.003606 0.000355
7.02550 13.18891 7.68429 -0.001820 0.002585 0.002460
7.28104 13.16840 9.52140 -0.002445 -0.000535 0.001983
6.08853 7.28267 10.83101 0.003737 0.002728 0.008923
4.84789 8.30772 11.61770 0.003632 -0.004285 0.003557
4.42982 7.34885 10.16391 0.002517 -0.003560 0.000018
8.85115 8.63983 10.54798 -0.007901 0.004907 -0.012644
9.00418 10.08316 9.49305 0.005976 -0.000835 0.006519
9.69420 10.09994 11.14349 -0.004369 -0.002022 -0.003652
3.28389 10.72335 11.13208 -0.004123 0.003651 -0.006890
3.65109 12.22165 12.03936 -0.002631 -0.000197 -0.000015
3.85299 12.18383 10.26210 0.000180 0.011550 -0.008097
5.57744 9.00958 9.77139 0.000039 0.005517 0.005033
7.64970 10.26164 11.09232 -0.001696 -0.000142 0.002052
5.30805 11.19241 11.40972 -0.008449 0.000170 -0.011753
-----------------------------------------------------------------------------------
total drift: 0.003994 -0.018526 0.000145
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5466749268 eV
energy without entropy= -116.5586765552 energy(sigma->0) = -116.55067547
d Force = 0.4179809E-04[ 0.136E-04, 0.700E-04] d Energy = 0.4391933E-04-0.212E-05
d Force = 0.5714918E-01[ 0.573E-01, 0.570E-01] d Ewald = 0.5714911E-01 0.742E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 297( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6860271E-04 (-0.3360885E-03)
number of electron 54.0000009 magnetization -0.0000007
augmentation part 2.4832910 magnetization -0.0000007
free energy = -0.116546742977E+03 energy without entropy= -0.116558744894E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 297( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2718213E-05 (-0.6129283E-05)
number of electron 54.0000009 magnetization -0.0000007
augmentation part 2.4832910 magnetization -0.0000007
free energy = -0.116546745695E+03 energy without entropy= -0.116558746556E+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)
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6 -59.5310 7 -41.8924 8 -42.0440 9 -42.0156 10 -41.8440
11 -41.8765 12 -41.8605 13 -41.7856 14 -41.8111 15 -41.7879
16 -41.7988 17 -41.8043 18 -41.7983 19 -80.3250 20 -80.2514
21 -80.2503
E-fermi : -6.0658 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
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spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.8012 1.00000
3 -24.7676 1.00000
4 -18.7802 1.00000
5 -17.1352 1.00000
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51 0.7498 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
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pseudopotential strength for first ion, spin component: 2
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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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 1139.34721 2169.51389 1313.11349 -45.31207 -213.58892 -228.47291
Hartree 1714.97150 2760.32963 2064.37220 -52.46383 -187.34359 -192.56678
E(xc) -215.74941 -215.44395 -215.61602 0.22053 -0.02272 0.02372
Local -3413.22090 -5497.42191 -3951.36881 96.92900 403.20152 419.81911
n-local -88.33380 -93.61664 -95.50317 -2.36864 -1.55471 -1.81475
augment 13.69417 15.27696 15.67717 0.60524 0.21114 0.41161
Kinetic 845.33423 857.31940 865.17281 2.36939 -0.94751 2.57115
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0128585 -3.0984629 -3.2081823 -0.0203711 -0.0447980 -0.0288553
in kB -0.4022611 -0.4136906 -0.4283397 -0.0027198 -0.0059812 -0.0038526
external PRESSURE = -0.4147638 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
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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
-----------------------------------------------------------------------------------------------
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0.809E+02 0.145E+03 0.207E+03 -.843E+02 -.144E+03 -.241E+03 0.339E+01 -.941E+00 0.341E+02 0.133E-02 0.261E-02 0.573E-02
-.145E+03 -.343E+02 -.207E+03 0.141E+03 0.454E+02 0.239E+03 0.424E+01 -.112E+02 -.328E+02 -.158E-01 0.225E-02 0.293E-02
0.255E+02 -.115E+03 -.229E+03 -.683E+01 0.120E+03 0.258E+03 -.187E+02 -.464E+01 -.297E+02 0.121E-01 -.538E-02 0.956E-02
-----------------------------------------------------------------------------------------------
0.700E+01 0.876E+01 0.247E+02 0.426E-13 -.142E-13 0.000E+00 -.699E+01 -.877E+01 -.248E+02 -.320E-02 0.189E-02 0.301E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23470 10.44223 10.27066 -0.007310 -0.011821 0.006635
6.41527 11.40531 8.68855 -0.008421 -0.032299 0.011785
6.92962 12.64251 8.62808 0.010843 0.024639 -0.013873
5.22205 7.93900 10.64797 0.000872 0.006610 -0.005779
8.85215 9.74294 10.53197 0.004547 -0.001275 -0.003693
3.95803 11.59540 11.18945 0.019511 -0.009426 0.005634
6.08421 10.93589 7.75468 -0.005121 0.000768 -0.004348
7.02534 13.18888 7.68426 -0.000754 0.003537 0.003886
7.28094 13.16833 9.52142 0.000296 0.002372 0.006841
6.08890 7.28290 10.83162 0.002058 0.003755 0.007688
4.84789 8.30764 11.61792 0.002679 -0.003367 0.003111
4.43029 7.34845 10.16408 0.001801 -0.003640 0.000555
8.85056 8.63988 10.54697 -0.006454 0.000416 -0.011457
9.00441 10.08360 9.49332 0.006593 0.001444 -0.000110
9.69411 10.09920 11.14354 -0.000490 -0.001207 -0.000916
3.28395 10.72374 11.13141 -0.006016 -0.000064 -0.006601
3.65097 12.22134 12.03944 -0.002840 0.001765 0.003154
3.85325 12.18444 10.26240 0.000072 0.012239 -0.009505
5.57738 9.00948 9.77136 0.000231 0.004760 0.011155
7.64992 10.26166 11.09229 -0.010507 0.002253 0.002711
5.30787 11.19250 11.40958 -0.001591 -0.001459 -0.006873
-----------------------------------------------------------------------------------
total drift: 0.002577 -0.017771 0.000415
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5467456952 eV
energy without entropy= -116.5587465563 energy(sigma->0) = -116.55074598
d Force = 0.6787819E-04[ 0.522E-04, 0.836E-04] d Energy = 0.7076833E-04-0.289E-05
d Force = 0.2555944E-01[ 0.257E-01, 0.254E-01] d Ewald = 0.2555942E-01 0.158E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000071 1 .order -0.000068 -0.000084 -0.000052
(g-gl).g = 0.431E-03 g.g = 0.430E-03 gl.gl = 0.344E-03
g(Force) = 0.430E-03 g(Stress)= 0.000E+00 ortho = 0.414E-04
gamma = 1.25319
trial = 0.17337
opt step = 0.46124 (harmonic = 0.46124) maximal distance =0.00162630
next E = -116.546786 (d E = -0.00011)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 298( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4214296E-04 (-0.9302834E-03)
number of electron 54.0000009 magnetization -0.0000006
augmentation part 2.4833780 magnetization -0.0000006
free energy = -0.116546785120E+03 energy without entropy= -0.116558787834E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 298( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4106667E-05 (-0.1537749E-04)
number of electron 54.0000009 magnetization -0.0000006
augmentation part 2.4833639 magnetization -0.0000006
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4097
1.4097
free energy = -0.116546789227E+03 energy without entropy= -0.116558790906E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 298( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1825911E-06 (-0.1360343E-05)
number of electron 54.0000009 magnetization -0.0000006
augmentation part 2.4833639 magnetization -0.0000006
free energy = -0.116546789044E+03 energy without entropy= -0.116558792243E+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 -93.7822 2 -58.4207 3 -58.8382 4 -59.5784 5 -59.5301
6 -59.5297 7 -41.8939 8 -42.0429 9 -42.0190 10 -41.8428
11 -41.8774 12 -41.8614 13 -41.7868 14 -41.8125 15 -41.7898
16 -41.8001 17 -41.8052 18 -41.7973 19 -80.3264 20 -80.2524
21 -80.2526
E-fermi : -6.0667 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 -25.4582 1.00000
2 -24.8016 1.00000
3 -24.7722 1.00000
4 -18.7764 1.00000
5 -17.1360 1.00000
6 -16.7110 1.00000
7 -16.4229 1.00000
8 -14.1582 1.00000
9 -12.9155 1.00000
10 -11.8464 1.00000
11 -11.5779 1.00000
12 -11.3777 1.00000
13 -10.8729 1.00000
14 -10.8259 1.00000
15 -10.6774 1.00000
16 -10.4907 1.00000
17 -10.4330 1.00000
18 -10.2295 1.00000
19 -9.6572 1.00000
20 -8.2912 1.00000
21 -7.7488 1.00000
22 -7.5387 1.00000
23 -6.9002 1.00000
24 -6.8054 1.00000
25 -6.6924 1.00004
26 -6.6077 1.00044
27 -6.2346 0.99951
28 -1.6168 -0.00000
29 -0.5452 0.00000
30 -0.1806 0.00000
31 -0.1575 0.00000
32 0.0441 0.00000
33 0.1010 0.00000
34 0.1062 0.00000
35 0.2346 0.00000
36 0.2892 0.00000
37 0.3016 0.00000
38 0.3653 0.00000
39 0.4515 0.00000
40 0.4551 0.00000
41 0.4629 0.00000
42 0.4769 0.00000
43 0.5016 0.00000
44 0.5174 0.00000
45 0.5481 0.00000
46 0.5882 0.00000
47 0.6490 0.00000
48 0.6711 0.00000
49 0.6848 0.00000
50 0.7037 0.00000
51 0.7457 0.00000
52 0.7906 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4582 1.00000
2 -24.8016 1.00000
3 -24.7722 1.00000
4 -18.7764 1.00000
5 -17.1360 1.00000
6 -16.7110 1.00000
7 -16.4229 1.00000
8 -14.1582 1.00000
9 -12.9155 1.00000
10 -11.8464 1.00000
11 -11.5779 1.00000
12 -11.3777 1.00000
13 -10.8729 1.00000
14 -10.8259 1.00000
15 -10.6774 1.00000
16 -10.4907 1.00000
17 -10.4330 1.00000
18 -10.2295 1.00000
19 -9.6572 1.00000
20 -8.2912 1.00000
21 -7.7488 1.00000
22 -7.5387 1.00000
23 -6.9002 1.00000
24 -6.8054 1.00000
25 -6.6924 1.00004
26 -6.6077 1.00044
27 -6.2346 0.99951
28 -1.6168 -0.00000
29 -0.5453 0.00000
30 -0.1806 0.00000
31 -0.1576 0.00000
32 0.0441 0.00000
33 0.1010 0.00000
34 0.1062 0.00000
35 0.2346 0.00000
36 0.2892 0.00000
37 0.3016 0.00000
38 0.3652 0.00000
39 0.4515 0.00000
40 0.4551 0.00000
41 0.4629 0.00000
42 0.4770 0.00000
43 0.5017 0.00000
44 0.5174 0.00000
45 0.5481 0.00000
46 0.5882 0.00000
47 0.6489 0.00000
48 0.6711 0.00000
49 0.6848 0.00000
50 0.7037 0.00000
51 0.7457 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
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.552 -5.954 -0.677 1.215 -0.108 0.290 -0.513 0.048
-5.954 3.256 0.495 -0.896 0.078 -0.196 0.347 -0.032
-0.677 0.495 5.208 0.609 0.011 -1.631 -0.310 -0.006
1.215 -0.896 0.609 5.384 0.244 -0.309 -1.682 -0.120
-0.108 0.078 0.011 0.244 5.544 -0.006 -0.120 -1.785
0.290 -0.196 -1.631 -0.309 -0.006 0.535 0.135 0.001
-0.513 0.347 -0.310 -1.682 -0.120 0.135 0.548 0.051
0.048 -0.032 -0.006 -0.120 -1.785 0.001 0.051 0.601
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
------------------------ 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 1139.41237 2169.39013 1313.12917 -45.65703 -213.40951 -228.49271
Hartree 1714.89987 2760.36735 2064.34145 -52.62177 -187.35953 -192.58431
E(xc) -215.75085 -215.44629 -215.61753 0.22029 -0.02276 0.02409
Local -3413.18795 -5497.37661 -3951.32619 97.39907 403.07344 419.86090
n-local -88.34509 -93.62926 -95.52102 -2.37474 -1.54438 -1.82031
augment 13.69532 15.27803 15.67793 0.60620 0.21001 0.41198
Kinetic 845.33904 857.34482 865.18217 2.38144 -0.97320 2.56660
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9931456 -3.1276842 -3.1898604 -0.0465418 -0.0259273 -0.0337559
in kB -0.3996292 -0.4175921 -0.4258935 -0.0062140 -0.0034617 -0.0045069
external PRESSURE = -0.4143716 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
-----------------------------------------------------------------------------------------------
-.868E+01 -.332E+02 0.506E+02 0.870E+01 0.341E+02 -.528E+02 -.106E-01 -.877E+00 0.215E+01 -.721E-03 0.465E-03 0.426E-02
0.188E+02 -.461E+01 0.142E+03 -.195E+02 0.226E+01 -.140E+03 0.687E+00 0.235E+01 -.218E+01 0.144E-02 0.211E-02 0.293E-02
-.651E+02 -.184E+03 0.894E+02 0.653E+02 0.184E+03 -.896E+02 -.168E+00 -.423E+00 0.127E+00 -.413E-03 -.247E-03 0.101E-02
0.812E+02 0.214E+03 -.745E+02 -.829E+02 -.219E+03 0.783E+02 0.171E+01 0.506E+01 -.381E+01 -.195E-02 0.709E-03 -.287E-03
-.232E+03 0.709E+02 0.242E+02 0.237E+03 -.733E+02 -.266E+02 -.579E+01 0.233E+01 0.237E+01 -.657E-03 0.993E-03 0.363E-02
0.220E+03 -.978E+02 -.348E+02 -.226E+03 0.998E+02 0.340E+02 0.626E+01 -.205E+01 0.747E+00 0.196E-02 -.242E-02 0.236E-02
0.193E+02 0.184E+02 0.808E+02 -.210E+02 -.208E+02 -.855E+02 0.170E+01 0.241E+01 0.475E+01 0.815E-04 -.281E-03 -.311E-03
-.122E+02 -.494E+02 0.627E+02 0.127E+02 0.523E+02 -.676E+02 -.486E+00 -.281E+01 0.489E+01 0.113E-03 0.358E-03 -.447E-04
-.306E+02 -.618E+02 -.308E+02 0.325E+02 0.645E+02 0.355E+02 -.183E+01 -.274E+01 -.466E+01 0.786E-04 0.448E-03 0.637E-03
-.381E+02 0.728E+02 -.191E+02 0.425E+02 -.762E+02 0.200E+02 -.437E+01 0.333E+01 -.940E+00 -.305E-03 -.310E-03 -.460E-03
0.378E+02 0.190E+02 -.698E+02 -.397E+02 -.172E+02 0.748E+02 0.190E+01 -.182E+01 -.493E+01 -.263E-03 0.639E-03 0.136E-03
0.583E+02 0.626E+02 0.221E+02 -.623E+02 -.657E+02 -.246E+02 0.406E+01 0.304E+01 0.248E+01 -.605E-03 0.418E-03 -.141E-03
-.374E+02 0.755E+02 -.294E+00 0.374E+02 -.811E+02 0.356E+00 -.207E-01 0.556E+01 -.736E-01 0.429E-03 -.309E-04 0.133E-02
-.510E+02 -.797E+01 0.633E+02 0.519E+02 0.970E+01 -.685E+02 -.826E+00 -.172E+01 0.524E+01 -.622E-04 -.241E-03 0.103E-03
-.802E+02 -.129E+02 -.360E+02 0.846E+02 0.148E+02 0.392E+02 -.433E+01 -.183E+01 -.315E+01 -.198E-03 0.738E-03 0.251E-03
0.766E+02 0.339E+02 -.564E+01 -.800E+02 -.383E+02 0.534E+01 0.343E+01 0.437E+01 0.291E+00 0.521E-03 -.239E-03 0.998E-03
0.454E+02 -.499E+02 -.573E+02 -.469E+02 0.531E+02 0.617E+02 0.159E+01 -.323E+01 -.438E+01 0.524E-03 -.258E-03 0.301E-04
0.435E+02 -.526E+02 0.463E+02 -.441E+02 0.556E+02 -.510E+02 0.562E+00 -.300E+01 0.466E+01 -.865E-04 -.876E-03 0.352E-03
0.810E+02 0.145E+03 0.207E+03 -.844E+02 -.144E+03 -.241E+03 0.340E+01 -.934E+00 0.341E+02 0.125E-02 0.410E-02 0.453E-02
-.145E+03 -.343E+02 -.207E+03 0.141E+03 0.455E+02 0.239E+03 0.423E+01 -.112E+02 -.328E+02 -.834E-02 -.172E-03 0.259E-02
0.254E+02 -.115E+03 -.229E+03 -.672E+01 0.120E+03 0.258E+03 -.187E+02 -.465E+01 -.297E+02 0.428E-02 -.190E-02 0.873E-02
-----------------------------------------------------------------------------------------------
0.699E+01 0.877E+01 0.247E+02 0.128E-12 -.853E-13 0.568E-13 -.698E+01 -.879E+01 -.247E+02 -.293E-02 0.400E-02 0.326E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23450 10.44209 10.27113 0.002994 -0.012284 -0.010413
6.41482 11.40490 8.68825 0.012462 0.009471 0.029966
6.92979 12.64271 8.62825 -0.012559 -0.020996 -0.026328
5.22225 7.93891 10.64843 0.006682 0.004648 -0.008707
8.85213 9.74281 10.53170 0.000775 -0.001913 -0.002163
3.95830 11.59561 11.18943 0.008439 -0.003310 -0.001285
6.08369 10.93607 7.75448 -0.007196 -0.002855 -0.011140
7.02509 13.18883 7.68421 0.000553 0.004699 0.006105
7.28078 13.16822 9.52146 0.004262 0.006399 0.014877
6.08952 7.28329 10.83263 -0.001042 0.006332 0.006085
4.84787 8.30751 11.61829 0.001077 -0.001821 0.002152
4.43107 7.34779 10.16436 0.001327 -0.003989 0.001784
8.84959 8.63998 10.54529 -0.005063 -0.007290 -0.010402
9.00479 10.08432 9.49378 0.007645 0.005879 -0.011095
9.69396 10.09797 11.14363 0.005990 -0.000489 0.004305
3.28404 10.72440 11.13030 -0.009445 -0.006032 -0.006642
3.65077 12.22083 12.03957 -0.003638 0.004865 0.008559
3.85369 12.18545 10.26290 -0.000112 0.013742 -0.011220
5.57728 9.00931 9.77130 -0.000058 0.003197 0.019144
7.65028 10.26169 11.09226 -0.025036 0.007174 0.004047
5.30757 11.19265 11.40933 0.011941 -0.005427 0.002372
-----------------------------------------------------------------------------------
total drift: 0.005163 -0.017691 0.000863
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5467890440 eV
energy without entropy= -116.5587922426 energy(sigma->0) = -116.55079011
d Force = 0.4412598E-04[ 0.163E-05, 0.866E-04] d Energy = 0.4334882E-04 0.777E-06
d Force = 0.4293173E-01[ 0.432E-01, 0.426E-01] d Ewald = 0.4293166E-01 0.720E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 299( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5421165E-04 (-0.3394815E-03)
number of electron 54.0000009 magnetization -0.0000004
augmentation part 2.4833795 magnetization -0.0000005
free energy = -0.116546843438E+03 energy without entropy= -0.116558849656E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 299( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.2514200E-05 (-0.5453876E-05)
number of electron 54.0000009 magnetization -0.0000004
augmentation part 2.4833795 magnetization -0.0000005
free energy = -0.116546845952E+03 energy without entropy= -0.116558851540E+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 -93.7826 2 -58.4193 3 -58.8369 4 -59.5786 5 -59.5303
6 -59.5300 7 -41.8897 8 -42.0445 9 -42.0142 10 -41.8430
11 -41.8770 12 -41.8609 13 -41.7878 14 -41.8133 15 -41.7903
16 -41.7991 17 -41.8041 18 -41.7951 19 -80.3272 20 -80.2522
21 -80.2558
E-fermi : -6.0676 XC(G=0): -0.2603 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4600 1.00000
2 -24.8025 1.00000
3 -24.7746 1.00000
4 -18.7744 1.00000
5 -17.1366 1.00000
6 -16.7112 1.00000
7 -16.4234 1.00000
8 -14.1562 1.00000
9 -12.9157 1.00000
10 -11.8476 1.00000
11 -11.5789 1.00000
12 -11.3769 1.00000
13 -10.8729 1.00000
14 -10.8259 1.00000
15 -10.6780 1.00000
16 -10.4907 1.00000
17 -10.4331 1.00000
18 -10.2303 1.00000
19 -9.6541 1.00000
20 -8.2909 1.00000
21 -7.7493 1.00000
22 -7.5390 1.00000
23 -6.8991 1.00000
24 -6.8060 1.00000
25 -6.6927 1.00005
26 -6.6084 1.00044
27 -6.2355 0.99951
28 -1.6161 -0.00000
29 -0.5450 0.00000
30 -0.1795 0.00000
31 -0.1569 0.00000
32 0.0448 0.00000
33 0.1015 0.00000
34 0.1060 0.00000
35 0.2355 0.00000
36 0.2886 0.00000
37 0.3038 0.00000
38 0.3660 0.00000
39 0.4515 0.00000
40 0.4557 0.00000
41 0.4640 0.00000
42 0.4781 0.00000
43 0.5024 0.00000
44 0.5180 0.00000
45 0.5482 0.00000
46 0.5879 0.00000
47 0.6477 0.00000
48 0.6727 0.00000
49 0.6883 0.00000
50 0.7039 0.00000
51 0.7453 0.00000
52 0.7926 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 -24.8025 1.00000
3 -24.7746 1.00000
4 -18.7744 1.00000
5 -17.1366 1.00000
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11 -11.5789 1.00000
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22 -7.5390 1.00000
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27 -6.2355 0.99951
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51 0.7452 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
19.638 27.407 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.407 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.162 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
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total augmentation occupancy for first ion, spin component: 1
11.556 -5.956 -0.676 1.217 -0.109 0.290 -0.513 0.048
-5.956 3.258 0.494 -0.897 0.079 -0.196 0.347 -0.033
-0.676 0.494 5.210 0.610 0.011 -1.632 -0.310 -0.006
1.217 -0.897 0.610 5.385 0.244 -0.310 -1.683 -0.120
-0.109 0.079 0.011 0.244 5.547 -0.006 -0.120 -1.786
0.290 -0.196 -1.632 -0.310 -0.006 0.535 0.135 0.002
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0.048 -0.033 -0.006 -0.120 -1.786 0.002 0.051 0.601
total augmentation occupancy for first ion, spin component: 2
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0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
------------------------ 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 1139.41459 2169.51737 1313.09139 -45.77455 -213.47761 -228.50251
Hartree 1714.86407 2760.47065 2064.35526 -52.71280 -187.40216 -192.61215
E(xc) -215.75075 -215.44626 -215.61716 0.22026 -0.02301 0.02421
Local -3413.14802 -5497.60573 -3951.30994 97.60300 403.17364 419.89944
n-local -88.34096 -93.62235 -95.51935 -2.37482 -1.54044 -1.82003
augment 13.69637 15.27852 15.67945 0.60648 0.20973 0.41190
Kinetic 845.33062 857.33622 865.17712 2.38280 -0.97180 2.56473
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9899341 -3.1274315 -3.1990803 -0.0496260 -0.0316591 -0.0344065
in kB -0.3992004 -0.4175583 -0.4271245 -0.0066258 -0.0042270 -0.0045938
external PRESSURE = -0.4146277 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
-----------------------------------------------------------------------------------------------
-.869E+01 -.332E+02 0.506E+02 0.871E+01 0.341E+02 -.528E+02 -.110E-01 -.873E+00 0.215E+01 0.563E-03 -.182E-02 0.610E-03
0.188E+02 -.460E+01 0.142E+03 -.195E+02 0.226E+01 -.140E+03 0.687E+00 0.235E+01 -.219E+01 0.195E-02 -.789E-03 -.106E-02
-.651E+02 -.184E+03 0.895E+02 0.653E+02 0.184E+03 -.896E+02 -.167E+00 -.420E+00 0.137E+00 0.143E-02 -.330E-03 0.320E-02
0.812E+02 0.214E+03 -.746E+02 -.829E+02 -.219E+03 0.784E+02 0.171E+01 0.506E+01 -.381E+01 -.334E-02 0.104E-02 -.302E-02
-.232E+03 0.709E+02 0.242E+02 0.237E+03 -.732E+02 -.266E+02 -.579E+01 0.233E+01 0.237E+01 -.414E-03 0.128E-02 0.518E-02
0.220E+03 -.978E+02 -.348E+02 -.226E+03 0.999E+02 0.340E+02 0.626E+01 -.205E+01 0.745E+00 -.343E-02 -.236E-02 0.177E-02
0.193E+02 0.184E+02 0.807E+02 -.210E+02 -.208E+02 -.855E+02 0.170E+01 0.241E+01 0.475E+01 0.843E-03 0.765E-04 0.764E-03
-.122E+02 -.495E+02 0.627E+02 0.127E+02 0.523E+02 -.676E+02 -.486E+00 -.281E+01 0.490E+01 0.332E-03 0.143E-03 0.262E-03
-.306E+02 -.617E+02 -.308E+02 0.325E+02 0.645E+02 0.354E+02 -.183E+01 -.274E+01 -.466E+01 -.117E-03 -.279E-03 -.526E-03
-.382E+02 0.728E+02 -.191E+02 0.425E+02 -.761E+02 0.200E+02 -.437E+01 0.333E+01 -.943E+00 -.418E-03 -.249E-03 -.111E-02
0.378E+02 0.190E+02 -.698E+02 -.397E+02 -.172E+02 0.747E+02 0.190E+01 -.182E+01 -.493E+01 -.328E-03 0.554E-03 -.604E-03
0.582E+02 0.626E+02 0.221E+02 -.623E+02 -.657E+02 -.246E+02 0.406E+01 0.304E+01 0.248E+01 -.425E-03 0.100E-02 -.369E-03
-.374E+02 0.755E+02 -.232E+00 0.374E+02 -.811E+02 0.290E+00 -.172E-01 0.557E+01 -.684E-01 0.721E-03 0.206E-03 0.175E-02
-.510E+02 -.801E+01 0.633E+02 0.519E+02 0.974E+01 -.685E+02 -.828E+00 -.173E+01 0.524E+01 -.153E-03 -.499E-03 0.386E-03
-.802E+02 -.129E+02 -.360E+02 0.846E+02 0.147E+02 0.392E+02 -.433E+01 -.182E+01 -.315E+01 -.408E-03 0.683E-03 0.961E-04
0.766E+02 0.339E+02 -.560E+01 -.801E+02 -.383E+02 0.529E+01 0.343E+01 0.436E+01 0.295E+00 0.293E-03 -.217E-03 0.114E-02
0.454E+02 -.498E+02 -.573E+02 -.470E+02 0.531E+02 0.617E+02 0.159E+01 -.322E+01 -.438E+01 0.455E-04 -.360E-03 -.133E-03
0.435E+02 -.526E+02 0.463E+02 -.441E+02 0.556E+02 -.510E+02 0.561E+00 -.301E+01 0.466E+01 -.633E-03 -.132E-02 0.372E-03
0.810E+02 0.145E+03 0.207E+03 -.844E+02 -.144E+03 -.241E+03 0.341E+01 -.935E+00 0.342E+02 0.157E-02 -.329E-03 -.615E-02
-.145E+03 -.344E+02 -.207E+03 0.141E+03 0.455E+02 0.239E+03 0.421E+01 -.112E+02 -.328E+02 0.646E-02 -.693E-02 0.741E-03
0.254E+02 -.115E+03 -.229E+03 -.668E+01 0.120E+03 0.258E+03 -.187E+02 -.465E+01 -.296E+02 0.172E-02 -.316E-02 0.834E-02
-----------------------------------------------------------------------------------------------
0.700E+01 0.878E+01 0.247E+02 0.711E-13 -.568E-13 -.568E-13 -.700E+01 -.879E+01 -.247E+02 0.626E-02 -.136E-01 0.116E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23441 10.44187 10.27131 0.005884 -0.007067 -0.016145
6.41468 11.40475 8.68839 0.011446 0.012083 0.018406
6.92975 12.64261 8.62806 -0.012094 -0.021942 -0.008919
5.22246 7.93891 10.64862 0.005082 0.001290 -0.004137
8.85212 9.74271 10.53150 -0.004502 0.000602 -0.000069
3.95857 11.59571 11.18941 -0.002080 0.003283 -0.005845
6.08329 10.93614 7.75422 -0.004585 -0.000963 -0.002518
7.02494 13.18885 7.68424 0.000760 0.005711 0.002046
7.28073 13.16822 9.52166 0.002000 0.002028 0.005883
6.08990 7.28360 10.83334 -0.001416 0.006438 0.004344
4.84788 8.30740 11.61855 0.000765 -0.001873 -0.000414
4.43157 7.34734 10.16456 0.001619 -0.003223 0.002234
8.84892 8.63996 10.54413 -0.003930 -0.010159 -0.008530
9.00512 10.08484 9.49394 0.007026 0.007520 -0.014437
9.69393 10.09719 11.14373 0.007335 -0.000304 0.006322
3.28400 10.72475 11.12953 -0.008195 -0.006809 -0.005982
3.65060 12.22056 12.03975 -0.001938 0.003878 0.007997
3.85397 12.18623 10.26309 0.000956 0.010835 -0.007580
5.57722 9.00924 9.77147 -0.000322 0.001471 0.018569
7.65023 10.26178 11.09228 -0.018859 0.003745 0.002555
5.30752 11.19269 11.40920 0.015046 -0.006542 0.006219
-----------------------------------------------------------------------------------
total drift: 0.004655 -0.017235 -0.001125
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5468459524 eV
energy without entropy= -116.5588515398 energy(sigma->0) = -116.55084781
d Force = 0.5496410E-04[ 0.435E-04, 0.664E-04] d Energy = 0.5690844E-04-0.194E-05
d Force =-0.9168490E-01[-0.915E-01,-0.918E-01] d Ewald =-0.9168490E-01 0.326E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000057 1 .order -0.000055 -0.000066 -0.000043
(g-gl).g = 0.335E-03 g.g = 0.283E-03 gl.gl = 0.430E-03
g(Force) = 0.283E-03 g(Stress)= 0.000E+00 ortho = 0.567E-05
gamma = 0.77870
trial = 0.23095
opt step = 0.66872 (harmonic = 0.66872) maximal distance =0.00226661
next E = -116.546885 (d E = -0.00010)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 300( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4354606E-04 (-0.1227874E-02)
number of electron 54.0000008 magnetization -0.0000004
augmentation part 2.4833599 magnetization -0.0000004
free energy = -0.116546886984E+03 energy without entropy= -0.116558899902E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 300( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.7161915E-05 (-0.1816984E-04)
number of electron 54.0000008 magnetization -0.0000003
augmentation part 2.4834501 magnetization -0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7991
1.7991
free energy = -0.116546894146E+03 energy without entropy= -0.116558907446E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 300( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2341895E-05 (-0.1242893E-05)
number of electron 54.0000008 magnetization -0.0000003
augmentation part 2.4834501 magnetization -0.0000003
free energy = -0.116546896488E+03 energy without entropy= -0.116558912096E+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 -93.7825 2 -58.4202 3 -58.8376 4 -59.5803 5 -59.5307
6 -59.5305 7 -41.8836 8 -42.0466 9 -42.0076 10 -41.8422
11 -41.8757 12 -41.8619 13 -41.7905 14 -41.8147 15 -41.7935
16 -41.7983 17 -41.8021 18 -41.7901 19 -80.3296 20 -80.2538
21 -80.2558
E-fermi : -6.0691 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 -25.4628 1.00000
2 -24.8051 1.00000
3 -24.7770 1.00000
4 -18.7720 1.00000
5 -17.1374 1.00000
6 -16.7120 1.00000
7 -16.4240 1.00000
8 -14.1540 1.00000
9 -12.9163 1.00000
10 -11.8501 1.00000
11 -11.5802 1.00000
12 -11.3762 1.00000
13 -10.8729 1.00000
14 -10.8269 1.00000
15 -10.6790 1.00000
16 -10.4914 1.00000
17 -10.4331 1.00000
18 -10.2314 1.00000
19 -9.6500 1.00000
20 -8.2909 1.00000
21 -7.7505 1.00000
22 -7.5395 1.00000
23 -6.8980 1.00000
24 -6.8070 1.00000
25 -6.6935 1.00005
26 -6.6088 1.00046
27 -6.2370 0.99950
28 -1.6157 -0.00000
29 -0.5445 0.00000
30 -0.1780 0.00000
31 -0.1559 0.00000
32 0.0462 0.00000
33 0.1030 0.00000
34 0.1064 0.00000
35 0.2367 0.00000
36 0.2898 0.00000
37 0.3050 0.00000
38 0.3674 0.00000
39 0.4543 0.00000
40 0.4588 0.00000
41 0.4669 0.00000
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47 0.6463 0.00000
48 0.6727 0.00000
49 0.6941 0.00000
50 0.7069 0.00000
51 0.7448 0.00000
52 0.7949 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 -24.8051 1.00000
3 -24.7770 1.00000
4 -18.7720 1.00000
5 -17.1374 1.00000
6 -16.7120 1.00000
7 -16.4240 1.00000
8 -14.1540 1.00000
9 -12.9163 1.00000
10 -11.8501 1.00000
11 -11.5802 1.00000
12 -11.3762 1.00000
13 -10.8729 1.00000
14 -10.8269 1.00000
15 -10.6790 1.00000
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17 -10.4331 1.00000
18 -10.2314 1.00000
19 -9.6500 1.00000
20 -8.2909 1.00000
21 -7.7505 1.00000
22 -7.5395 1.00000
23 -6.8980 1.00000
24 -6.8070 1.00000
25 -6.6935 1.00005
26 -6.6088 1.00046
27 -6.2370 0.99950
28 -1.6157 -0.00000
29 -0.5445 0.00000
30 -0.1780 0.00000
31 -0.1559 0.00000
32 0.0462 0.00000
33 0.1029 0.00000
34 0.1064 0.00000
35 0.2367 0.00000
36 0.2898 0.00000
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46 0.5894 0.00000
47 0.6462 0.00000
48 0.6726 0.00000
49 0.6940 0.00000
50 0.7069 0.00000
51 0.7448 0.00000
52 0.7949 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.407 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.252 -0.005 0.011 -0.001 -0.010 0.021 -0.001
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0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
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0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.407 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.252 -0.005 0.011 -0.001 -0.010 0.021 -0.001
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0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
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-0.007 -0.010 8.122 0.004 -0.000 15.163 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.561 -5.959 -0.677 1.217 -0.110 0.290 -0.513 0.048
-5.959 3.260 0.495 -0.897 0.079 -0.196 0.347 -0.033
-0.677 0.495 5.213 0.614 0.012 -1.633 -0.312 -0.006
1.217 -0.897 0.614 5.385 0.245 -0.311 -1.683 -0.120
-0.110 0.079 0.012 0.245 5.550 -0.006 -0.120 -1.787
0.290 -0.196 -1.633 -0.311 -0.006 0.536 0.136 0.002
-0.513 0.347 -0.312 -1.683 -0.120 0.136 0.548 0.051
0.048 -0.033 -0.006 -0.120 -1.787 0.002 0.051 0.602
total augmentation occupancy for first ion, spin component: 2
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0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
------------------------ 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 1139.41834 2169.75814 1313.01983 -45.99732 -213.60658 -228.52084
Hartree 1714.79531 2760.65793 2064.37718 -52.87579 -187.48410 -192.65967
E(xc) -215.74902 -215.44481 -215.61517 0.22015 -0.02359 0.02443
Local -3413.07418 -5498.03631 -3951.28638 97.97889 403.36218 419.96577
n-local -88.33460 -93.61168 -95.51654 -2.37516 -1.53204 -1.82006
augment 13.69682 15.27795 15.68052 0.60695 0.20907 0.41187
Kinetic 845.31747 857.32206 865.16729 2.38282 -0.97326 2.56033
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9857142 -3.1325755 -3.2291167 -0.0594580 -0.0483318 -0.0381603
in kB -0.3986370 -0.4182451 -0.4311348 -0.0079385 -0.0064530 -0.0050950
external PRESSURE = -0.4160056 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
-----------------------------------------------------------------------------------------------
-.871E+01 -.331E+02 0.506E+02 0.873E+01 0.340E+02 -.527E+02 -.634E-02 -.865E+00 0.214E+01 -.121E-02 -.179E-02 0.191E-02
0.188E+02 -.459E+01 0.142E+03 -.195E+02 0.225E+01 -.140E+03 0.688E+00 0.236E+01 -.221E+01 -.716E-03 -.180E-02 0.109E-02
-.652E+02 -.184E+03 0.895E+02 0.653E+02 0.184E+03 -.896E+02 -.166E+00 -.418E+00 0.156E+00 0.257E-03 0.101E-02 0.699E-03
0.812E+02 0.214E+03 -.746E+02 -.829E+02 -.219E+03 0.784E+02 0.170E+01 0.506E+01 -.381E+01 -.348E-05 0.123E-02 -.123E-02
-.232E+03 0.709E+02 0.242E+02 0.237E+03 -.732E+02 -.266E+02 -.579E+01 0.233E+01 0.237E+01 0.125E-02 -.961E-03 0.937E-03
0.220E+03 -.979E+02 -.348E+02 -.227E+03 0.100E+03 0.340E+02 0.625E+01 -.205E+01 0.743E+00 0.248E-02 -.209E-02 0.132E-02
0.194E+02 0.183E+02 0.807E+02 -.211E+02 -.207E+02 -.854E+02 0.170E+01 0.240E+01 0.474E+01 0.567E-04 -.370E-03 -.516E-05
-.122E+02 -.495E+02 0.627E+02 0.127E+02 0.523E+02 -.676E+02 -.486E+00 -.282E+01 0.490E+01 0.152E-03 0.448E-03 -.461E-03
-.306E+02 -.617E+02 -.308E+02 0.324E+02 0.644E+02 0.354E+02 -.182E+01 -.273E+01 -.465E+01 0.875E-04 0.220E-03 0.274E-03
-.382E+02 0.728E+02 -.191E+02 0.425E+02 -.761E+02 0.201E+02 -.437E+01 0.333E+01 -.948E+00 0.224E-04 -.134E-03 -.484E-03
0.378E+02 0.190E+02 -.698E+02 -.397E+02 -.172E+02 0.747E+02 0.190E+01 -.181E+01 -.493E+01 0.118E-03 0.341E-03 -.113E-03
0.582E+02 0.627E+02 0.221E+02 -.622E+02 -.657E+02 -.246E+02 0.406E+01 0.305E+01 0.248E+01 -.212E-03 0.386E-03 -.221E-03
-.373E+02 0.755E+02 -.115E+00 0.373E+02 -.811E+02 0.166E+00 -.106E-01 0.557E+01 -.585E-01 0.504E-03 0.137E-05 0.755E-03
-.511E+02 -.808E+01 0.632E+02 0.519E+02 0.983E+01 -.685E+02 -.832E+00 -.173E+01 0.524E+01 0.767E-04 -.694E-03 0.255E-03
-.802E+02 -.128E+02 -.361E+02 0.846E+02 0.146E+02 0.392E+02 -.433E+01 -.182E+01 -.315E+01 -.196E-04 0.210E-03 -.161E-03
0.767E+02 0.339E+02 -.551E+01 -.801E+02 -.383E+02 0.520E+01 0.343E+01 0.436E+01 0.302E+00 0.497E-03 -.389E-03 0.658E-03
0.454E+02 -.498E+02 -.573E+02 -.470E+02 0.530E+02 0.617E+02 0.159E+01 -.322E+01 -.438E+01 0.455E-03 -.172E-03 0.580E-04
0.435E+02 -.526E+02 0.463E+02 -.440E+02 0.557E+02 -.509E+02 0.561E+00 -.301E+01 0.465E+01 0.643E-04 -.808E-03 0.192E-03
0.811E+02 0.145E+03 0.207E+03 -.845E+02 -.144E+03 -.241E+03 0.342E+01 -.938E+00 0.342E+02 0.203E-02 0.965E-03 -.947E-03
-.146E+03 -.344E+02 -.207E+03 0.141E+03 0.456E+02 0.239E+03 0.418E+01 -.112E+02 -.328E+02 0.142E-03 -.353E-02 -.533E-03
0.253E+02 -.115E+03 -.229E+03 -.660E+01 0.120E+03 0.258E+03 -.187E+02 -.466E+01 -.296E+02 0.194E-02 -.177E-02 0.336E-02
-----------------------------------------------------------------------------------------------
0.703E+01 0.879E+01 0.247E+02 0.426E-13 -.284E-13 -.114E-12 -.703E+01 -.880E+01 -.247E+02 0.798E-02 -.969E-02 0.735E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23423 10.44144 10.27164 0.011105 0.004122 -0.026460
6.41441 11.40446 8.68866 0.009916 0.014984 -0.004568
6.92968 12.64241 8.62770 -0.010749 -0.024241 0.024452
5.22285 7.93890 10.64899 0.002501 -0.005496 0.006376
8.85211 9.74252 10.53113 -0.016067 0.005206 0.003028
3.95907 11.59590 11.18936 -0.021904 0.015711 -0.015113
6.08253 10.93629 7.75374 0.000937 0.003884 0.015015
7.02465 13.18889 7.68431 0.000962 0.007625 -0.005466
7.28063 13.16822 9.52202 -0.003086 -0.007544 -0.012640
6.09062 7.28419 10.83467 -0.001831 0.007441 0.001608
4.84788 8.30720 11.61903 0.000272 -0.001972 -0.005799
4.43252 7.34647 10.16493 0.003259 -0.001918 0.003229
8.84766 8.63992 10.54192 -0.002809 -0.014067 -0.006545
9.00573 10.08582 9.49424 0.005942 0.010906 -0.019211
9.69388 10.09572 11.14392 0.008872 -0.001367 0.009764
3.28392 10.72540 11.12807 -0.005738 -0.007319 -0.005559
3.65029 12.22006 12.04009 0.000976 0.001283 0.006435
3.85449 12.18771 10.26346 0.003048 0.005937 0.000076
5.57709 9.00911 9.77181 -0.000959 -0.001840 0.015284
7.65013 10.26197 11.09233 -0.007444 -0.001176 0.001537
5.30742 11.19275 11.40897 0.022797 -0.010160 0.014557
-----------------------------------------------------------------------------------
total drift: 0.005052 -0.017858 -0.000118
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5468964881 eV
energy without entropy= -116.5589120958 energy(sigma->0) = -116.55090169
d Force = 0.4738516E-04[ 0.123E-04, 0.824E-04] d Energy = 0.5053567E-04-0.315E-05
d Force =-0.1729461E+00[-0.172E+00,-0.174E+00] d Ewald =-0.1729461E+00 0.221E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 301( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.8211004E-04 (-0.8249099E-03)
number of electron 54.0000008 magnetization -0.0000003
augmentation part 2.4833521 magnetization -0.0000002
free energy = -0.116546976256E+03 energy without entropy= -0.116558994379E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 301( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.7109142E-05 (-0.1366027E-04)
number of electron 54.0000008 magnetization -0.0000003
augmentation part 2.4833349 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3529
1.3529
free energy = -0.116546983365E+03 energy without entropy= -0.116559001575E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 301( 3) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3610585E-06 (-0.9070232E-06)
number of electron 54.0000008 magnetization -0.0000003
augmentation part 2.4833349 magnetization -0.0000002
free energy = -0.116546983726E+03 energy without entropy= -0.116559001357E+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 -93.7819 2 -58.4187 3 -58.8368 4 -59.5802 5 -59.5325
6 -59.5309 7 -41.8810 8 -42.0417 9 -42.0055 10 -41.8440
11 -41.8758 12 -41.8620 13 -41.7896 14 -41.8130 15 -41.7919
16 -41.7969 17 -41.8011 18 -41.7915 19 -80.3306 20 -80.2536
21 -80.2556
E-fermi : -6.0696 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 -25.4628 1.00000
2 -24.8064 1.00000
3 -24.7746 1.00000
4 -18.7739 1.00000
5 -17.1371 1.00000
6 -16.7128 1.00000
7 -16.4234 1.00000
8 -14.1519 1.00000
9 -12.9157 1.00000
10 -11.8513 1.00000
11 -11.5788 1.00000
12 -11.3753 1.00000
13 -10.8727 1.00000
14 -10.8271 1.00000
15 -10.6779 1.00000
16 -10.4910 1.00000
17 -10.4324 1.00000
18 -10.2297 1.00000
19 -9.6511 1.00000
20 -8.2896 1.00000
21 -7.7505 1.00000
22 -7.5404 1.00000
23 -6.8994 1.00000
24 -6.8071 1.00000
25 -6.6941 1.00005
26 -6.6091 1.00046
27 -6.2375 0.99949
28 -1.6130 -0.00000
29 -0.5449 0.00000
30 -0.1780 0.00000
31 -0.1561 0.00000
32 0.0465 0.00000
33 0.1032 0.00000
34 0.1062 0.00000
35 0.2375 0.00000
36 0.2916 0.00000
37 0.3032 0.00000
38 0.3677 0.00000
39 0.4554 0.00000
40 0.4598 0.00000
41 0.4678 0.00000
42 0.4783 0.00000
43 0.5042 0.00000
44 0.5187 0.00000
45 0.5506 0.00000
46 0.5909 0.00000
47 0.6473 0.00000
48 0.6716 0.00000
49 0.6946 0.00000
50 0.7091 0.00000
51 0.7450 0.00000
52 0.7948 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 -24.8064 1.00000
3 -24.7746 1.00000
4 -18.7739 1.00000
5 -17.1371 1.00000
6 -16.7128 1.00000
7 -16.4234 1.00000
8 -14.1519 1.00000
9 -12.9157 1.00000
10 -11.8513 1.00000
11 -11.5788 1.00000
12 -11.3753 1.00000
13 -10.8727 1.00000
14 -10.8271 1.00000
15 -10.6779 1.00000
16 -10.4910 1.00000
17 -10.4324 1.00000
18 -10.2297 1.00000
19 -9.6511 1.00000
20 -8.2896 1.00000
21 -7.7505 1.00000
22 -7.5404 1.00000
23 -6.8994 1.00000
24 -6.8071 1.00000
25 -6.6941 1.00005
26 -6.6091 1.00046
27 -6.2375 0.99949
28 -1.6130 -0.00000
29 -0.5449 0.00000
30 -0.1780 0.00000
31 -0.1561 0.00000
32 0.0465 0.00000
33 0.1031 0.00000
34 0.1061 0.00000
35 0.2374 0.00000
36 0.2915 0.00000
37 0.3031 0.00000
38 0.3676 0.00000
39 0.4553 0.00000
40 0.4597 0.00000
41 0.4678 0.00000
42 0.4783 0.00000
43 0.5041 0.00000
44 0.5186 0.00000
45 0.5506 0.00000
46 0.5909 0.00000
47 0.6472 0.00000
48 0.6715 0.00000
49 0.6945 0.00000
50 0.7090 0.00000
51 0.7450 0.00000
52 0.7947 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.407 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.252 -0.005 0.011 -0.001 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.163 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.407 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.252 -0.005 0.011 -0.001 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.163 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.565 -5.961 -0.679 1.218 -0.109 0.291 -0.514 0.048
-5.961 3.261 0.496 -0.897 0.079 -0.197 0.347 -0.033
-0.679 0.496 5.216 0.613 0.014 -1.634 -0.312 -0.007
1.218 -0.897 0.613 5.386 0.246 -0.311 -1.683 -0.121
-0.109 0.079 0.014 0.246 5.551 -0.007 -0.121 -1.788
0.291 -0.197 -1.634 -0.311 -0.007 0.536 0.136 0.002
-0.514 0.347 -0.312 -1.683 -0.121 0.136 0.548 0.051
0.048 -0.033 -0.007 -0.121 -1.788 0.002 0.051 0.602
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
------------------------ 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 1139.19930 2170.12245 1313.00867 -45.98659 -213.79898 -228.46748
Hartree 1714.71056 2760.85525 2064.41708 -52.95648 -187.59077 -192.65764
E(xc) -215.74759 -215.44265 -215.61316 0.22033 -0.02374 0.02450
Local -3412.79330 -5498.56626 -3951.33568 98.06704 403.64905 419.91690
n-local -88.32783 -93.59775 -95.50372 -2.37290 -1.53459 -1.81508
augment 13.69691 15.27654 15.67944 0.60695 0.20947 0.41117
Kinetic 845.31849 857.29892 865.15395 2.37300 -0.96493 2.54932
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9993098 -3.1093696 -3.2492561 -0.0486473 -0.0544929 -0.0383196
in kB -0.4004522 -0.4151468 -0.4338237 -0.0064951 -0.0072756 -0.0051162
external PRESSURE = -0.4164742 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
-----------------------------------------------------------------------------------------------
-.868E+01 -.331E+02 0.507E+02 0.870E+01 0.340E+02 -.528E+02 -.122E-01 -.861E+00 0.213E+01 0.303E-03 -.172E-02 -.256E-02
0.188E+02 -.450E+01 0.142E+03 -.195E+02 0.214E+01 -.140E+03 0.682E+00 0.235E+01 -.221E+01 -.836E-03 -.371E-02 -.243E-03
-.652E+02 -.184E+03 0.895E+02 0.654E+02 0.184E+03 -.897E+02 -.162E+00 -.402E+00 0.151E+00 0.493E-03 0.734E-03 -.156E-02
0.812E+02 0.214E+03 -.746E+02 -.829E+02 -.219E+03 0.784E+02 0.170E+01 0.506E+01 -.381E+01 -.114E-02 0.119E-02 -.393E-02
-.231E+03 0.709E+02 0.242E+02 0.237E+03 -.732E+02 -.266E+02 -.579E+01 0.233E+01 0.237E+01 0.163E-02 -.264E-03 0.960E-03
0.220E+03 -.979E+02 -.348E+02 -.226E+03 0.100E+03 0.340E+02 0.625E+01 -.205E+01 0.748E+00 -.176E-02 -.184E-02 0.351E-03
0.194E+02 0.183E+02 0.807E+02 -.211E+02 -.207E+02 -.854E+02 0.170E+01 0.240E+01 0.474E+01 0.295E-03 -.228E-03 0.499E-03
-.122E+02 -.495E+02 0.627E+02 0.127E+02 0.523E+02 -.675E+02 -.485E+00 -.282E+01 0.489E+01 0.935E-04 -.125E-03 0.124E-03
-.306E+02 -.617E+02 -.307E+02 0.324E+02 0.645E+02 0.354E+02 -.182E+01 -.273E+01 -.465E+01 0.115E-03 0.146E-03 -.130E-03
-.382E+02 0.728E+02 -.192E+02 0.426E+02 -.761E+02 0.201E+02 -.437E+01 0.333E+01 -.952E+00 0.132E-03 -.346E-03 -.844E-03
0.379E+02 0.190E+02 -.698E+02 -.398E+02 -.172E+02 0.747E+02 0.191E+01 -.181E+01 -.493E+01 -.251E-03 0.229E-03 -.291E-03
0.582E+02 0.627E+02 0.221E+02 -.622E+02 -.658E+02 -.246E+02 0.405E+01 0.305E+01 0.248E+01 -.348E-03 0.518E-03 -.576E-03
-.373E+02 0.755E+02 -.291E-01 0.373E+02 -.811E+02 0.746E-01 -.753E-02 0.557E+01 -.513E-01 0.570E-03 0.216E-03 0.805E-03
-.511E+02 -.813E+01 0.632E+02 0.519E+02 0.987E+01 -.685E+02 -.835E+00 -.174E+01 0.524E+01 -.139E-03 -.547E-03 0.290E-03
-.802E+02 -.128E+02 -.361E+02 0.846E+02 0.146E+02 0.392E+02 -.433E+01 -.181E+01 -.315E+01 -.170E-03 0.229E-03 -.269E-03
0.766E+02 0.339E+02 -.546E+01 -.801E+02 -.382E+02 0.515E+01 0.343E+01 0.436E+01 0.306E+00 -.128E-04 -.187E-03 0.498E-03
0.454E+02 -.498E+02 -.574E+02 -.470E+02 0.530E+02 0.617E+02 0.159E+01 -.321E+01 -.438E+01 -.232E-03 -.451E-04 -.442E-04
0.435E+02 -.527E+02 0.462E+02 -.440E+02 0.557E+02 -.509E+02 0.559E+00 -.301E+01 0.465E+01 -.409E-03 -.634E-03 -.408E-03
0.811E+02 0.145E+03 0.207E+03 -.846E+02 -.144E+03 -.241E+03 0.344E+01 -.940E+00 0.342E+02 0.218E-02 0.909E-03 -.894E-02
-.146E+03 -.344E+02 -.207E+03 0.141E+03 0.456E+02 0.240E+03 0.418E+01 -.112E+02 -.328E+02 0.410E-02 -.315E-02 -.161E-02
0.254E+02 -.115E+03 -.229E+03 -.674E+01 0.120E+03 0.258E+03 -.187E+02 -.465E+01 -.296E+02 -.549E-02 0.979E-03 -.367E-02
-----------------------------------------------------------------------------------------------
0.702E+01 0.879E+01 0.248E+02 -.426E-13 -.284E-13 0.114E-12 -.701E+01 -.880E+01 -.247E+02 -.867E-03 -.764E-02 -.215E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23428 10.44122 10.27145 0.006592 0.010956 -0.020063
6.41439 11.40450 8.68877 -0.004535 -0.014345 -0.013312
6.92947 12.64191 8.62784 0.002527 0.014427 0.014964
5.22314 7.93881 10.64933 -0.001710 -0.006266 0.009587
8.85186 9.74248 10.53093 -0.009725 0.004600 -0.000326
3.95907 11.59626 11.18910 -0.014913 0.008650 -0.007160
6.08204 10.93645 7.75366 0.003834 0.006257 0.021769
7.02447 13.18904 7.68428 -0.001011 -0.001003 0.005876
7.28052 13.16810 9.52207 -0.003992 -0.011211 -0.015215
6.09107 7.28469 10.83557 0.001604 0.004427 0.000867
4.84789 8.30704 11.61926 -0.001003 -0.001673 -0.005463
4.43320 7.34587 10.16523 0.004068 -0.001666 0.003712
8.84678 8.63968 10.54036 -0.002396 -0.008885 -0.004974
9.00623 10.08664 9.49415 0.002954 0.009779 -0.012088
9.69398 10.09472 11.14420 0.002660 -0.004326 0.007207
3.28377 10.72572 11.12701 -0.001933 -0.003596 -0.005726
3.65010 12.21974 12.04042 0.002791 -0.000762 0.003135
3.85488 12.18879 10.26370 0.004190 0.006357 -0.001219
5.57700 9.00899 9.77226 -0.000668 -0.002976 0.009946
7.64995 10.26207 11.09238 0.001876 -0.003762 -0.001254
5.30771 11.19263 11.40903 0.008789 -0.004982 0.009736
-----------------------------------------------------------------------------------
total drift: 0.003874 -0.015787 -0.000752
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5469837264 eV
energy without entropy= -116.5590013570 energy(sigma->0) = -116.55098960
d Force = 0.8692357E-04[ 0.615E-04, 0.112E-03] d Energy = 0.8723834E-04-0.315E-06
d Force =-0.1341234E+00[-0.134E+00,-0.134E+00] d Ewald =-0.1341234E+00-0.462E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000087 1 .order -0.000087 -0.000112 -0.000062
(g-gl).g = 0.258E-03 g.g = 0.327E-03 gl.gl = 0.283E-03
g(Force) = 0.327E-03 g(Stress)= 0.000E+00 ortho = 0.282E-04
gamma = 0.91211
trial = 0.31850
opt step = 0.70429 (harmonic = 0.70429) maximal distance =0.00237909
next E = -116.547021 (d E = -0.00012)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 302( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2492823E-04 (-0.1203446E-02)
number of electron 54.0000007 magnetization -0.0000002
augmentation part 2.4832240 magnetization -0.0000002
free energy = -0.116547008294E+03 energy without entropy= -0.116559029603E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 302( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1012811E-04 (-0.1961139E-04)
number of electron 54.0000007 magnetization -0.0000002
augmentation part 2.4831907 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3597
1.3597
free energy = -0.116547018422E+03 energy without entropy= -0.116559041304E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 302( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4944804E-06 (-0.1082840E-05)
number of electron 54.0000007 magnetization -0.0000002
augmentation part 2.4831907 magnetization -0.0000002
free energy = -0.116547018916E+03 energy without entropy= -0.116559041054E+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 -93.7809 2 -58.4184 3 -58.8369 4 -59.5805 5 -59.5338
6 -59.5311 7 -41.8785 8 -42.0363 9 -42.0033 10 -41.8456
11 -41.8755 12 -41.8619 13 -41.7883 14 -41.8106 15 -41.7900
16 -41.7955 17 -41.8002 18 -41.7931 19 -80.3320 20 -80.2544
21 -80.2526
E-fermi : -6.0700 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 -25.4624 1.00000
2 -24.8080 1.00000
3 -24.7708 1.00000
4 -18.7771 1.00000
5 -17.1365 1.00000
6 -16.7135 1.00000
7 -16.4223 1.00000
8 -14.1499 1.00000
9 -12.9149 1.00000
10 -11.8527 1.00000
11 -11.5767 1.00000
12 -11.3745 1.00000
13 -10.8722 1.00000
14 -10.8275 1.00000
15 -10.6763 1.00000
16 -10.4903 1.00000
17 -10.4312 1.00000
18 -10.2271 1.00000
19 -9.6530 1.00000
20 -8.2883 1.00000
21 -7.7503 1.00000
22 -7.5414 1.00000
23 -6.9015 1.00000
24 -6.8071 1.00000
25 -6.6947 1.00005
26 -6.6089 1.00046
27 -6.2379 0.99949
28 -1.6104 -0.00000
29 -0.5455 0.00000
30 -0.1788 0.00000
31 -0.1562 0.00000
32 0.0460 0.00000
33 0.1021 0.00000
34 0.1066 0.00000
35 0.2374 0.00000
36 0.2929 0.00000
37 0.2996 0.00000
38 0.3671 0.00000
39 0.4567 0.00000
40 0.4596 0.00000
41 0.4673 0.00000
42 0.4767 0.00000
43 0.5032 0.00000
44 0.5173 0.00000
45 0.5519 0.00000
46 0.5921 0.00000
47 0.6488 0.00000
48 0.6700 0.00000
49 0.6904 0.00000
50 0.7102 0.00000
51 0.7449 0.00000
52 0.7945 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4624 1.00000
2 -24.8080 1.00000
3 -24.7708 1.00000
4 -18.7771 1.00000
5 -17.1365 1.00000
6 -16.7135 1.00000
7 -16.4223 1.00000
8 -14.1499 1.00000
9 -12.9149 1.00000
10 -11.8527 1.00000
11 -11.5767 1.00000
12 -11.3745 1.00000
13 -10.8722 1.00000
14 -10.8275 1.00000
15 -10.6763 1.00000
16 -10.4903 1.00000
17 -10.4312 1.00000
18 -10.2271 1.00000
19 -9.6530 1.00000
20 -8.2883 1.00000
21 -7.7503 1.00000
22 -7.5414 1.00000
23 -6.9015 1.00000
24 -6.8071 1.00000
25 -6.6947 1.00005
26 -6.6089 1.00046
27 -6.2379 0.99949
28 -1.6104 -0.00000
29 -0.5455 0.00000
30 -0.1788 0.00000
31 -0.1562 0.00000
32 0.0459 0.00000
33 0.1020 0.00000
34 0.1066 0.00000
35 0.2374 0.00000
36 0.2928 0.00000
37 0.2996 0.00000
38 0.3671 0.00000
39 0.4566 0.00000
40 0.4596 0.00000
41 0.4672 0.00000
42 0.4767 0.00000
43 0.5031 0.00000
44 0.5173 0.00000
45 0.5518 0.00000
46 0.5920 0.00000
47 0.6487 0.00000
48 0.6700 0.00000
49 0.6903 0.00000
50 0.7101 0.00000
51 0.7449 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
19.638 27.407 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.163 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.407 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.163 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.569 -5.964 -0.681 1.218 -0.109 0.292 -0.514 0.048
-5.964 3.263 0.497 -0.897 0.078 -0.197 0.348 -0.032
-0.681 0.497 5.219 0.613 0.016 -1.636 -0.311 -0.008
1.218 -0.897 0.613 5.387 0.248 -0.311 -1.683 -0.122
-0.109 0.078 0.016 0.248 5.552 -0.008 -0.122 -1.788
0.292 -0.197 -1.636 -0.311 -0.008 0.537 0.136 0.002
-0.514 0.348 -0.311 -1.683 -0.122 0.136 0.548 0.051
0.048 -0.032 -0.008 -0.122 -1.788 0.002 0.051 0.602
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
------------------------ 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 1138.93368 2170.56333 1312.99523 -45.97338 -214.03204 -228.40285
Hartree 1714.60525 2761.08779 2064.46380 -53.05338 -187.72233 -192.65281
E(xc) -215.74564 -215.43986 -215.61058 0.22055 -0.02390 0.02457
Local -3412.45101 -5499.20161 -3951.39661 98.17303 404.00021 419.85486
n-local -88.31739 -93.58048 -95.48730 -2.36923 -1.53732 -1.80950
augment 13.69671 15.27467 15.67786 0.60696 0.20996 0.41030
Kinetic 845.31829 857.27056 865.13488 2.36110 -0.95351 2.53574
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0159589 -3.0814576 -3.2785612 -0.0343504 -0.0589436 -0.0396788
in kB -0.4026751 -0.4114201 -0.4377364 -0.0045863 -0.0078698 -0.0052977
external PRESSURE = -0.4172772 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
-----------------------------------------------------------------------------------------------
-.866E+01 -.331E+02 0.508E+02 0.868E+01 0.340E+02 -.529E+02 -.184E-01 -.857E+00 0.212E+01 -.194E-03 -.155E-02 -.368E-02
0.189E+02 -.439E+01 0.142E+03 -.196E+02 0.200E+01 -.140E+03 0.676E+00 0.234E+01 -.222E+01 -.109E-02 -.428E-02 -.889E-03
-.653E+02 -.184E+03 0.896E+02 0.654E+02 0.184E+03 -.897E+02 -.155E+00 -.384E+00 0.146E+00 0.591E-03 0.104E-02 -.186E-02
0.812E+02 0.214E+03 -.746E+02 -.829E+02 -.219E+03 0.785E+02 0.170E+01 0.506E+01 -.381E+01 -.177E-02 0.153E-02 -.527E-02
-.231E+03 0.709E+02 0.242E+02 0.237E+03 -.732E+02 -.266E+02 -.578E+01 0.233E+01 0.236E+01 0.230E-02 -.164E-03 0.888E-03
0.220E+03 -.979E+02 -.347E+02 -.226E+03 0.100E+03 0.340E+02 0.625E+01 -.206E+01 0.753E+00 -.194E-02 -.220E-02 0.775E-04
0.194E+02 0.183E+02 0.807E+02 -.211E+02 -.207E+02 -.854E+02 0.170E+01 0.239E+01 0.474E+01 0.348E-03 -.234E-03 0.560E-03
-.122E+02 -.495E+02 0.626E+02 0.127E+02 0.523E+02 -.675E+02 -.485E+00 -.282E+01 0.488E+01 0.107E-03 -.136E-03 0.147E-03
-.306E+02 -.618E+02 -.307E+02 0.324E+02 0.645E+02 0.353E+02 -.182E+01 -.273E+01 -.464E+01 0.113E-03 0.218E-03 -.283E-03
-.382E+02 0.728E+02 -.192E+02 0.426E+02 -.761E+02 0.202E+02 -.437E+01 0.333E+01 -.956E+00 0.142E-03 -.472E-03 -.112E-02
0.379E+02 0.190E+02 -.698E+02 -.398E+02 -.172E+02 0.747E+02 0.191E+01 -.181E+01 -.493E+01 -.416E-03 0.297E-03 -.430E-03
0.581E+02 0.627E+02 0.221E+02 -.622E+02 -.658E+02 -.246E+02 0.405E+01 0.305E+01 0.248E+01 -.504E-03 0.651E-03 -.790E-03
-.373E+02 0.755E+02 0.741E-01 0.373E+02 -.811E+02 -.357E-01 -.383E-02 0.556E+01 -.425E-01 0.741E-03 0.254E-03 0.947E-03
-.511E+02 -.818E+01 0.632E+02 0.520E+02 0.993E+01 -.684E+02 -.840E+00 -.174E+01 0.523E+01 -.191E-03 -.569E-03 0.213E-03
-.802E+02 -.127E+02 -.361E+02 0.845E+02 0.145E+02 0.392E+02 -.433E+01 -.181E+01 -.315E+01 -.165E-03 0.324E-03 -.369E-03
0.766E+02 0.339E+02 -.539E+01 -.801E+02 -.382E+02 0.508E+01 0.343E+01 0.435E+01 0.310E+00 -.494E-04 -.161E-03 0.530E-03
0.454E+02 -.497E+02 -.574E+02 -.470E+02 0.529E+02 0.618E+02 0.159E+01 -.321E+01 -.438E+01 -.330E-03 -.359E-04 -.158E-03
0.434E+02 -.527E+02 0.462E+02 -.440E+02 0.558E+02 -.508E+02 0.557E+00 -.302E+01 0.465E+01 -.512E-03 -.754E-03 -.595E-03
0.812E+02 0.145E+03 0.207E+03 -.847E+02 -.144E+03 -.241E+03 0.346E+01 -.942E+00 0.341E+02 0.247E-02 0.172E-02 -.119E-01
-.146E+03 -.345E+02 -.207E+03 0.142E+03 0.457E+02 0.240E+03 0.418E+01 -.112E+02 -.328E+02 0.531E-02 -.370E-02 -.308E-02
0.256E+02 -.115E+03 -.229E+03 -.691E+01 0.120E+03 0.258E+03 -.187E+02 -.464E+01 -.297E+02 -.699E-02 0.167E-02 -.502E-02
-----------------------------------------------------------------------------------------------
0.700E+01 0.879E+01 0.248E+02 0.568E-13 -.284E-13 0.114E-12 -.699E+01 -.880E+01 -.248E+02 -.201E-02 -.656E-02 -.320E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23435 10.44095 10.27123 0.000868 0.019094 -0.011647
6.41436 11.40454 8.68890 -0.021887 -0.050918 -0.024459
6.92922 12.64130 8.62800 0.019788 0.062545 0.003276
5.22350 7.93870 10.64974 -0.006864 -0.007157 0.013447
8.85155 9.74242 10.53069 -0.002511 0.003511 -0.005219
3.95907 11.59670 11.18878 -0.006607 -0.000071 0.002399
6.08144 10.93663 7.75355 0.007411 0.009210 0.029785
7.02426 13.18921 7.68423 -0.003545 -0.011564 0.020050
7.28038 13.16797 9.52212 -0.004960 -0.015369 -0.017969
6.09161 7.28530 10.83667 0.006039 0.000785 0.000065
4.84790 8.30684 11.61955 -0.002771 -0.001050 -0.004851
4.43402 7.34513 10.16558 0.004815 -0.001360 0.004033
8.84572 8.63938 10.53846 -0.002030 -0.001721 -0.003121
9.00683 10.08763 9.49404 -0.000878 0.008279 -0.002774
9.69411 10.09351 11.14453 -0.005325 -0.007964 0.003762
3.28360 10.72611 11.12574 0.002684 0.001290 -0.005964
3.64987 12.21936 12.04081 0.004913 -0.003226 -0.001095
3.85536 12.19009 10.26399 0.005337 0.006976 -0.002863
5.57688 9.00886 9.77282 -0.000225 -0.004362 0.001799
7.64973 10.26220 11.09245 0.013333 -0.007449 -0.004158
5.30805 11.19249 11.40911 -0.007586 0.000521 0.005503
-----------------------------------------------------------------------------------
total drift: 0.003248 -0.015841 -0.000237
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5470189162 eV
energy without entropy= -116.5590410536 energy(sigma->0) = -116.55102630
d Force = 0.3621232E-04[-0.210E-05, 0.745E-04] d Energy = 0.3518976E-04 0.102E-05
d Force =-0.1618236E+00[-0.161E+00,-0.162E+00] d Ewald =-0.1618235E+00-0.823E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 303( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4990543E-04 (-0.3019202E-03)
number of electron 54.0000007 magnetization -0.0000002
augmentation part 2.4831622 magnetization -0.0000002
free energy = -0.116547068327E+03 energy without entropy= -0.116559086180E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 303( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1569821E-05 (-0.4788838E-05)
number of electron 54.0000007 magnetization -0.0000002
augmentation part 2.4831622 magnetization -0.0000002
free energy = -0.116547069897E+03 energy without entropy= -0.116559088306E+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 -93.7806 2 -58.4193 3 -58.8371 4 -59.5807 5 -59.5335
6 -59.5305 7 -41.8818 8 -42.0365 9 -42.0060 10 -41.8464
11 -41.8762 12 -41.8620 13 -41.7872 14 -41.8093 15 -41.7887
16 -41.7950 17 -41.8000 18 -41.7937 19 -80.3327 20 -80.2542
21 -80.2499
E-fermi : -6.0695 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 -25.4617 1.00000
2 -24.8083 1.00000
3 -24.7684 1.00000
4 -18.7764 1.00000
5 -17.1357 1.00000
6 -16.7138 1.00000
7 -16.4212 1.00000
8 -14.1519 1.00000
9 -12.9148 1.00000
10 -11.8530 1.00000
11 -11.5753 1.00000
12 -11.3748 1.00000
13 -10.8717 1.00000
14 -10.8275 1.00000
15 -10.6752 1.00000
16 -10.4899 1.00000
17 -10.4305 1.00000
18 -10.2255 1.00000
19 -9.6537 1.00000
20 -8.2893 1.00000
21 -7.7506 1.00000
22 -7.5413 1.00000
23 -6.9010 1.00000
24 -6.8071 1.00000
25 -6.6946 1.00005
26 -6.6088 1.00046
27 -6.2375 0.99949
28 -1.6123 -0.00000
29 -0.5457 0.00000
30 -0.1794 0.00000
31 -0.1561 0.00000
32 0.0455 0.00000
33 0.1017 0.00000
34 0.1072 0.00000
35 0.2374 0.00000
36 0.2935 0.00000
37 0.2984 0.00000
38 0.3669 0.00000
39 0.4574 0.00000
40 0.4593 0.00000
41 0.4662 0.00000
42 0.4765 0.00000
43 0.5022 0.00000
44 0.5166 0.00000
45 0.5529 0.00000
46 0.5925 0.00000
47 0.6509 0.00000
48 0.6695 0.00000
49 0.6879 0.00000
50 0.7108 0.00000
51 0.7450 0.00000
52 0.7945 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4617 1.00000
2 -24.8083 1.00000
3 -24.7684 1.00000
4 -18.7764 1.00000
5 -17.1357 1.00000
6 -16.7138 1.00000
7 -16.4212 1.00000
8 -14.1519 1.00000
9 -12.9148 1.00000
10 -11.8530 1.00000
11 -11.5753 1.00000
12 -11.3748 1.00000
13 -10.8717 1.00000
14 -10.8275 1.00000
15 -10.6752 1.00000
16 -10.4899 1.00000
17 -10.4305 1.00000
18 -10.2255 1.00000
19 -9.6537 1.00000
20 -8.2893 1.00000
21 -7.7506 1.00000
22 -7.5413 1.00000
23 -6.9010 1.00000
24 -6.8071 1.00000
25 -6.6946 1.00005
26 -6.6088 1.00046
27 -6.2375 0.99949
28 -1.6123 -0.00000
29 -0.5457 0.00000
30 -0.1794 0.00000
31 -0.1561 0.00000
32 0.0455 0.00000
33 0.1017 0.00000
34 0.1072 0.00000
35 0.2373 0.00000
36 0.2934 0.00000
37 0.2984 0.00000
38 0.3669 0.00000
39 0.4574 0.00000
40 0.4593 0.00000
41 0.4662 0.00000
42 0.4765 0.00000
43 0.5022 0.00000
44 0.5166 0.00000
45 0.5529 0.00000
46 0.5924 0.00000
47 0.6508 0.00000
48 0.6694 0.00000
49 0.6878 0.00000
50 0.7108 0.00000
51 0.7450 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
19.638 27.407 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.163 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.407 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.163 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.573 -5.966 -0.683 1.217 -0.108 0.292 -0.514 0.048
-5.966 3.264 0.498 -0.897 0.078 -0.198 0.348 -0.032
-0.683 0.498 5.221 0.611 0.017 -1.636 -0.311 -0.008
1.217 -0.897 0.611 5.389 0.248 -0.310 -1.684 -0.122
-0.108 0.078 0.017 0.248 5.552 -0.008 -0.121 -1.788
0.292 -0.198 -1.636 -0.310 -0.008 0.537 0.135 0.002
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total augmentation occupancy for first ion, spin component: 2
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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 1138.76480 2170.65999 1313.06863 -46.01206 -214.12864 -228.37225
Hartree 1714.52407 2761.17563 2064.46110 -53.10063 -187.78148 -192.65031
E(xc) -215.74445 -215.43852 -215.60930 0.22053 -0.02390 0.02465
Local -3412.21453 -5499.39681 -3951.45627 98.25638 404.15687 419.82773
n-local -88.31434 -93.57480 -95.47785 -2.36866 -1.54098 -1.80755
augment 13.69674 15.27419 15.67635 0.60712 0.21035 0.40999
Kinetic 845.31372 857.25803 865.11566 2.35867 -0.94738 2.52977
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0298403 -3.0981463 -3.2775292 -0.0386373 -0.0551752 -0.0379743
in kB -0.4045285 -0.4136483 -0.4375986 -0.0051586 -0.0073667 -0.0050701
external PRESSURE = -0.4185918 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
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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
-----------------------------------------------------------------------------------------------
-.865E+01 -.331E+02 0.508E+02 0.867E+01 0.340E+02 -.529E+02 -.201E-01 -.856E+00 0.212E+01 0.415E-03 0.947E-03 -.183E-02
0.188E+02 -.442E+01 0.142E+03 -.195E+02 0.204E+01 -.140E+03 0.678E+00 0.234E+01 -.221E+01 0.364E-02 0.561E-02 0.427E-03
-.652E+02 -.184E+03 0.896E+02 0.654E+02 0.184E+03 -.897E+02 -.158E+00 -.389E+00 0.142E+00 -.796E-03 -.385E-02 -.171E-02
0.812E+02 0.214E+03 -.746E+02 -.829E+02 -.219E+03 0.785E+02 0.170E+01 0.506E+01 -.381E+01 -.257E-02 0.499E-03 -.547E-02
-.232E+03 0.709E+02 0.243E+02 0.237E+03 -.732E+02 -.266E+02 -.578E+01 0.233E+01 0.236E+01 0.209E-02 0.826E-03 0.162E-02
0.220E+03 -.979E+02 -.347E+02 -.226E+03 0.100E+03 0.340E+02 0.624E+01 -.206E+01 0.755E+00 0.332E-03 -.277E-02 0.740E-03
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0.766E+02 0.338E+02 -.536E+01 -.801E+02 -.382E+02 0.504E+01 0.343E+01 0.435E+01 0.313E+00 0.264E-03 0.628E-04 0.765E-03
0.454E+02 -.497E+02 -.574E+02 -.470E+02 0.529E+02 0.618E+02 0.159E+01 -.320E+01 -.438E+01 -.373E-04 -.217E-03 -.301E-03
0.434E+02 -.528E+02 0.462E+02 -.439E+02 0.558E+02 -.508E+02 0.556E+00 -.302E+01 0.465E+01 -.307E-03 -.953E-03 -.291E-03
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-.146E+03 -.345E+02 -.207E+03 0.142E+03 0.457E+02 0.240E+03 0.418E+01 -.112E+02 -.328E+02 0.284E-02 -.195E-03 -.263E-02
0.256E+02 -.115E+03 -.229E+03 -.698E+01 0.120E+03 0.258E+03 -.187E+02 -.464E+01 -.297E+02 -.772E-02 0.453E-02 -.596E-02
-----------------------------------------------------------------------------------------------
0.698E+01 0.877E+01 0.248E+02 0.000E+00 -.284E-13 -.171E-12 -.697E+01 -.879E+01 -.248E+02 0.484E-03 0.886E-02 -.295E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23438 10.44091 10.27106 -0.002637 0.019204 -0.006103
6.41424 11.40432 8.68884 -0.015756 -0.036171 -0.021211
6.92918 12.64130 8.62810 0.013751 0.050619 -0.003830
5.22365 7.93861 10.65002 -0.007343 -0.006491 0.011957
8.85139 9.74241 10.53054 0.002991 0.001637 -0.006927
3.95904 11.59692 11.18863 -0.001278 -0.004410 0.005883
6.08118 10.93678 7.75364 0.006055 0.005904 0.023941
7.02413 13.18924 7.68431 -0.003729 -0.011876 0.021043
7.28028 13.16782 9.52206 -0.002459 -0.012456 -0.012145
6.09191 7.28562 10.83723 0.007724 -0.001257 -0.000179
4.84789 8.30674 11.61967 -0.004383 -0.000138 -0.002523
4.43446 7.34476 10.16579 0.004235 -0.001739 0.003881
8.84517 8.63922 10.53749 -0.001389 0.002721 -0.002008
9.00713 10.08817 9.49397 -0.002641 0.007094 0.002140
9.69415 10.09286 11.14472 -0.009197 -0.009524 0.001689
3.28352 10.72631 11.12506 0.004417 0.003201 -0.005719
3.64978 12.21915 12.04100 0.005371 -0.003894 -0.002449
3.85563 12.19079 10.26412 0.005558 0.006511 -0.002897
5.57682 9.00876 9.77311 -0.000117 -0.004426 -0.001345
7.64968 10.26223 11.09246 0.015685 -0.007479 -0.005030
5.30819 11.19243 11.40918 -0.014858 0.002972 0.001834
-----------------------------------------------------------------------------------
total drift: 0.002029 -0.015782 -0.001770
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5470698970 eV
energy without entropy= -116.5590883062 energy(sigma->0) = -116.55107603
d Force = 0.4929860E-04[ 0.410E-04, 0.576E-04] d Energy = 0.5098077E-04-0.168E-05
d Force =-0.1192579E-02[-0.108E-02,-0.131E-02] d Ewald =-0.1192569E-02-0.940E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000051 1 .order -0.000049 -0.000058 -0.000041
(g-gl).g = 0.624E-03 g.g = 0.572E-03 gl.gl = 0.327E-03
g(Force) = 0.572E-03 g(Stress)= 0.000E+00 ortho =-0.544E-05
gamma = 1.90711
trial = 0.10249
opt step = 0.35727 (harmonic = 0.35727) maximal distance =0.00242183
next E = -116.547119 (d E = -0.00010)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 304( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4906204E-04 (-0.1896779E-02)
number of electron 54.0000006 magnetization -0.0000002
augmentation part 2.4829919 magnetization -0.0000001
free energy = -0.116547117389E+03 energy without entropy= -0.116559125543E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 304( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1089408E-04 (-0.2949384E-04)
number of electron 54.0000006 magnetization -0.0000001
augmentation part 2.4828349 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5557
1.5557
free energy = -0.116547128283E+03 energy without entropy= -0.116559136387E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 304( 3) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1935009E-05 (-0.2023232E-05)
number of electron 54.0000006 magnetization -0.0000001
augmentation part 2.4828349 magnetization -0.0000001
free energy = -0.116547130218E+03 energy without entropy= -0.116559137586E+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 -93.7794 2 -58.4207 3 -58.8404 4 -59.5790 5 -59.5357
6 -59.5317 7 -41.8877 8 -42.0372 9 -42.0121 10 -41.8470
11 -41.8766 12 -41.8626 13 -41.7839 14 -41.8055 15 -41.7859
16 -41.7942 17 -41.7997 18 -41.7948 19 -80.3321 20 -80.2543
21 -80.2483
E-fermi : -6.0689 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 -25.4602 1.00000
2 -24.8085 1.00000
3 -24.7642 1.00000
4 -18.7764 1.00000
5 -17.1344 1.00000
6 -16.7138 1.00000
7 -16.4196 1.00000
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12 -11.3757 1.00000
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14 -10.8273 1.00000
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24 -6.8075 1.00000
25 -6.6944 1.00005
26 -6.6095 1.00045
27 -6.2369 0.99951
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31 -0.1561 0.00000
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34 0.1083 0.00000
35 0.2390 0.00000
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37 0.2991 0.00000
38 0.3668 0.00000
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40 0.4603 0.00000
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50 0.7117 0.00000
51 0.7479 0.00000
52 0.7945 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4602 1.00000
2 -24.8085 1.00000
3 -24.7642 1.00000
4 -18.7764 1.00000
5 -17.1344 1.00000
6 -16.7138 1.00000
7 -16.4196 1.00000
8 -14.1561 1.00000
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10 -11.8531 1.00000
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30 -0.1796 0.00000
31 -0.1561 0.00000
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47 0.6590 0.00000
48 0.6703 0.00000
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51 0.7479 0.00000
52 0.7945 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
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0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
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0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.572 -5.965 -0.684 1.215 -0.108 0.293 -0.513 0.047
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-0.684 0.499 5.222 0.609 0.019 -1.637 -0.310 -0.009
1.215 -0.896 0.609 5.390 0.249 -0.309 -1.684 -0.122
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0.293 -0.198 -1.637 -0.309 -0.009 0.537 0.135 0.003
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0.047 -0.032 -0.009 -0.122 -1.787 0.003 0.052 0.602
total augmentation occupancy for first ion, spin component: 2
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-0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000
------------------------ 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 1138.34453 2170.89959 1313.25125 -46.10805 -214.36894 -228.29616
Hartree 1714.34209 2761.40775 2064.45876 -53.22114 -187.93253 -192.65227
E(xc) -215.74059 -215.43444 -215.60512 0.22041 -0.02383 0.02478
Local -3411.64368 -5499.89167 -3951.59496 98.46588 404.54936 419.76968
n-local -88.31175 -93.56421 -95.46485 -2.36648 -1.54985 -1.80310
augment 13.69763 15.27430 15.67400 0.60774 0.21138 0.40918
Kinetic 845.31190 857.23936 865.08951 2.35370 -0.93109 2.51692
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0557166 -3.1251809 -3.2472552 -0.0479357 -0.0455140 -0.0309914
in kB -0.4079833 -0.4172578 -0.4335566 -0.0064001 -0.0060768 -0.0041378
external PRESSURE = -0.4195992 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
-----------------------------------------------------------------------------------------------
-.863E+01 -.331E+02 0.509E+02 0.865E+01 0.340E+02 -.530E+02 -.244E-01 -.854E+00 0.213E+01 0.368E-03 -.550E-04 -.420E-02
0.188E+02 -.447E+01 0.142E+03 -.195E+02 0.212E+01 -.140E+03 0.685E+00 0.236E+01 -.221E+01 -.137E-03 -.225E-03 -.372E-03
-.652E+02 -.184E+03 0.896E+02 0.654E+02 0.184E+03 -.898E+02 -.164E+00 -.403E+00 0.132E+00 -.130E-02 -.210E-02 -.155E-02
0.812E+02 0.214E+03 -.747E+02 -.829E+02 -.219E+03 0.785E+02 0.170E+01 0.507E+01 -.381E+01 -.158E-02 0.206E-02 -.553E-02
-.232E+03 0.709E+02 0.243E+02 0.237E+03 -.733E+02 -.267E+02 -.577E+01 0.233E+01 0.236E+01 0.139E-02 0.755E-03 0.631E-03
0.220E+03 -.979E+02 -.347E+02 -.226E+03 0.100E+03 0.339E+02 0.624E+01 -.206E+01 0.760E+00 -.284E-02 -.893E-03 -.107E-02
0.195E+02 0.183E+02 0.807E+02 -.212E+02 -.207E+02 -.855E+02 0.171E+01 0.240E+01 0.475E+01 0.171E-03 -.144E-03 -.394E-04
-.122E+02 -.495E+02 0.626E+02 0.126E+02 0.523E+02 -.675E+02 -.483E+00 -.282E+01 0.488E+01 0.379E-04 0.157E-03 -.490E-03
-.306E+02 -.618E+02 -.307E+02 0.325E+02 0.645E+02 0.354E+02 -.182E+01 -.274E+01 -.466E+01 0.211E-03 0.587E-03 0.276E-03
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0.379E+02 0.190E+02 -.698E+02 -.398E+02 -.172E+02 0.748E+02 0.191E+01 -.182E+01 -.493E+01 -.497E-03 0.447E-03 -.297E-03
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-.512E+02 -.829E+01 0.631E+02 0.520E+02 0.100E+02 -.683E+02 -.847E+00 -.174E+01 0.522E+01 -.334E-03 -.232E-03 -.412E-03
-.802E+02 -.125E+02 -.361E+02 0.845E+02 0.143E+02 0.393E+02 -.433E+01 -.179E+01 -.315E+01 0.166E-03 0.815E-03 -.848E-04
0.766E+02 0.338E+02 -.527E+01 -.801E+02 -.382E+02 0.495E+01 0.343E+01 0.435E+01 0.319E+00 -.415E-03 -.286E-03 0.478E-03
0.454E+02 -.496E+02 -.574E+02 -.470E+02 0.528E+02 0.618E+02 0.159E+01 -.320E+01 -.439E+01 -.547E-03 0.441E-03 0.568E-05
0.433E+02 -.528E+02 0.461E+02 -.439E+02 0.559E+02 -.508E+02 0.552E+00 -.303E+01 0.464E+01 -.560E-03 -.475E-03 -.107E-02
0.814E+02 0.145E+03 0.207E+03 -.849E+02 -.144E+03 -.241E+03 0.349E+01 -.943E+00 0.341E+02 0.274E-02 0.514E-02 -.118E-01
-.146E+03 -.345E+02 -.207E+03 0.142E+03 0.457E+02 0.240E+03 0.419E+01 -.112E+02 -.329E+02 -.126E-02 0.911E-03 -.270E-02
0.258E+02 -.115E+03 -.229E+03 -.715E+01 0.120E+03 0.259E+03 -.187E+02 -.461E+01 -.297E+02 -.275E-02 0.213E-02 -.803E-02
-----------------------------------------------------------------------------------------------
0.694E+01 0.876E+01 0.249E+02 0.142E-13 0.426E-13 0.000E+00 -.693E+01 -.878E+01 -.249E+02 -.706E-02 0.896E-02 -.374E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23448 10.44081 10.27063 -0.010312 0.017914 0.011729
6.41393 11.40375 8.68871 0.002449 0.006511 -0.012098
6.92910 12.64130 8.62835 -0.003454 0.015540 -0.020387
5.22402 7.93838 10.65070 -0.006367 -0.005839 0.010928
8.85097 9.74238 10.53018 0.016002 -0.002634 -0.013417
3.95895 11.59748 11.18825 0.012045 -0.013579 0.013734
6.08052 10.93713 7.75387 0.001706 -0.002420 0.008445
7.02382 13.18932 7.68450 -0.004470 -0.013291 0.023622
7.28005 13.16745 9.52192 0.003235 -0.005998 0.001777
6.09267 7.28639 10.83862 0.011121 -0.005153 -0.000165
4.84787 8.30648 11.61996 -0.008293 0.001696 0.002959
4.43556 7.34382 10.16629 0.003457 -0.002996 0.003993
8.84380 8.63883 10.53506 -0.000788 0.013504 -0.000762
9.00788 10.08953 9.49379 -0.006842 0.005079 0.013955
9.69424 10.09124 11.14519 -0.018470 -0.014151 -0.003119
3.28334 10.72681 11.12338 0.008482 0.008164 -0.006054
3.64955 12.21862 12.04149 0.006290 -0.005953 -0.005871
3.85629 12.19252 10.26445 0.006532 0.005915 -0.002199
5.57667 9.00854 9.77382 0.000766 -0.004052 -0.010085
7.64957 10.26230 11.09249 0.020195 -0.007835 -0.010581
5.30853 11.19226 11.40934 -0.033286 0.009579 -0.006404
-----------------------------------------------------------------------------------
total drift: 0.004246 -0.015542 -0.003851
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5471302183 eV
energy without entropy= -116.5591375859 energy(sigma->0) = -116.55113267
d Force = 0.5782842E-04[ 0.136E-04, 0.102E-03] d Energy = 0.6032131E-04-0.249E-05
d Force =-0.1953656E-02[-0.123E-02,-0.267E-02] d Ewald =-0.1953512E-02-0.143E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 305( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5042805E-04 (-0.1194974E-03)
number of electron 54.0000006 magnetization -0.0000001
augmentation part 2.4830066 magnetization -0.0000002
free energy = -0.116547178711E+03 energy without entropy= -0.116559186255E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 305( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1670078E-06 (-0.2626731E-05)
number of electron 54.0000006 magnetization -0.0000001
augmentation part 2.4830066 magnetization -0.0000002
free energy = -0.116547178878E+03 energy without entropy= -0.116559185421E+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 -93.7796 2 -58.4215 3 -58.8403 4 -59.5783 5 -59.5355
6 -59.5315 7 -41.8904 8 -42.0418 9 -42.0126 10 -41.8459
11 -41.8768 12 -41.8630 13 -41.7843 14 -41.8066 15 -41.7872
16 -41.7951 17 -41.8002 18 -41.7925 19 -80.3311 20 -80.2530
21 -80.2481
E-fermi : -6.0683 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 -25.4597 1.00000
2 -24.8073 1.00000
3 -24.7651 1.00000
4 -18.7765 1.00000
5 -17.1341 1.00000
6 -16.7133 1.00000
7 -16.4194 1.00000
8 -14.1576 1.00000
9 -12.9149 1.00000
10 -11.8523 1.00000
11 -11.5733 1.00000
12 -11.3765 1.00000
13 -10.8707 1.00000
14 -10.8275 1.00000
15 -10.6739 1.00000
16 -10.4891 1.00000
17 -10.4291 1.00000
18 -10.2232 1.00000
19 -9.6559 1.00000
20 -8.2925 1.00000
21 -7.7507 1.00000
22 -7.5410 1.00000
23 -6.9002 1.00000
24 -6.8071 1.00000
25 -6.6937 1.00005
26 -6.6089 1.00045
27 -6.2362 0.99951
28 -1.6182 -0.00000
29 -0.5460 0.00000
30 -0.1800 0.00000
31 -0.1568 0.00000
32 0.0451 0.00000
33 0.1022 0.00000
34 0.1074 0.00000
35 0.2389 0.00000
36 0.2945 0.00000
37 0.2992 0.00000
38 0.3665 0.00000
39 0.4578 0.00000
40 0.4599 0.00000
41 0.4643 0.00000
42 0.4779 0.00000
43 0.5002 0.00000
44 0.5176 0.00000
45 0.5568 0.00000
46 0.5935 0.00000
47 0.6589 0.00000
48 0.6710 0.00000
49 0.6872 0.00000
50 0.7107 0.00000
51 0.7480 0.00000
52 0.7938 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4597 1.00000
2 -24.8073 1.00000
3 -24.7651 1.00000
4 -18.7765 1.00000
5 -17.1341 1.00000
6 -16.7133 1.00000
7 -16.4194 1.00000
8 -14.1576 1.00000
9 -12.9149 1.00000
10 -11.8523 1.00000
11 -11.5733 1.00000
12 -11.3765 1.00000
13 -10.8707 1.00000
14 -10.8275 1.00000
15 -10.6739 1.00000
16 -10.4891 1.00000
17 -10.4291 1.00000
18 -10.2232 1.00000
19 -9.6559 1.00000
20 -8.2925 1.00000
21 -7.7507 1.00000
22 -7.5410 1.00000
23 -6.9002 1.00000
24 -6.8071 1.00000
25 -6.6937 1.00005
26 -6.6089 1.00045
27 -6.2362 0.99951
28 -1.6182 -0.00000
29 -0.5460 0.00000
30 -0.1801 0.00000
31 -0.1568 0.00000
32 0.0451 0.00000
33 0.1022 0.00000
34 0.1074 0.00000
35 0.2389 0.00000
36 0.2944 0.00000
37 0.2992 0.00000
38 0.3665 0.00000
39 0.4578 0.00000
40 0.4598 0.00000
41 0.4643 0.00000
42 0.4779 0.00000
43 0.5002 0.00000
44 0.5176 0.00000
45 0.5567 0.00000
46 0.5935 0.00000
47 0.6588 0.00000
48 0.6710 0.00000
49 0.6872 0.00000
50 0.7107 0.00000
51 0.7479 0.00000
52 0.7938 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.163 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.163 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.564 -5.960 -0.684 1.212 -0.109 0.293 -0.512 0.048
-5.960 3.260 0.499 -0.894 0.079 -0.198 0.347 -0.033
-0.684 0.499 5.220 0.608 0.019 -1.636 -0.309 -0.009
1.212 -0.894 0.608 5.387 0.248 -0.309 -1.683 -0.122
-0.109 0.079 0.019 0.248 5.547 -0.009 -0.122 -1.786
0.293 -0.198 -1.636 -0.309 -0.009 0.537 0.135 0.003
-0.512 0.347 -0.309 -1.683 -0.122 0.135 0.548 0.051
0.048 -0.033 -0.009 -0.122 -1.786 0.003 0.051 0.601
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
------------------------ 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 1138.34267 2170.86831 1313.25532 -46.21154 -214.41946 -228.36028
Hartree 1714.31756 2761.41587 2064.43028 -53.27194 -187.97326 -192.69314
E(xc) -215.74189 -215.43615 -215.60678 0.22023 -0.02377 0.02487
Local -3411.61168 -5499.88104 -3951.55572 98.61171 404.64346 419.87448
n-local -88.31972 -93.57135 -95.47056 -2.36800 -1.55079 -1.80653
augment 13.69787 15.27466 15.67357 0.60802 0.21148 0.40950
Kinetic 845.32004 857.25045 865.09523 2.35676 -0.92953 2.51915
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0509988 -3.1350945 -3.2345324 -0.0547506 -0.0418660 -0.0319393
in kB -0.4073534 -0.4185814 -0.4318579 -0.0073100 -0.0055897 -0.0042644
external PRESSURE = -0.4192642 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
-----------------------------------------------------------------------------------------------
-.864E+01 -.332E+02 0.509E+02 0.865E+01 0.340E+02 -.530E+02 -.219E-01 -.856E+00 0.214E+01 0.439E-03 0.120E-02 0.225E-03
0.188E+02 -.448E+01 0.142E+03 -.195E+02 0.213E+01 -.140E+03 0.684E+00 0.237E+01 -.220E+01 0.132E-02 0.188E-02 0.246E-02
-.652E+02 -.184E+03 0.896E+02 0.653E+02 0.184E+03 -.897E+02 -.165E+00 -.409E+00 0.137E+00 0.272E-03 -.181E-02 0.347E-02
0.812E+02 0.214E+03 -.747E+02 -.829E+02 -.219E+03 0.785E+02 0.170E+01 0.507E+01 -.381E+01 0.221E-03 0.145E-02 -.237E-02
-.232E+03 0.709E+02 0.243E+02 0.237E+03 -.733E+02 -.267E+02 -.577E+01 0.233E+01 0.236E+01 -.142E-02 0.126E-02 0.146E-02
0.220E+03 -.980E+02 -.347E+02 -.226E+03 0.100E+03 0.339E+02 0.624E+01 -.206E+01 0.756E+00 -.664E-03 0.831E-03 -.190E-02
0.195E+02 0.183E+02 0.807E+02 -.212E+02 -.207E+02 -.855E+02 0.171E+01 0.240E+01 0.475E+01 0.700E-04 -.405E-04 -.323E-03
-.122E+02 -.495E+02 0.626E+02 0.126E+02 0.523E+02 -.675E+02 -.483E+00 -.282E+01 0.488E+01 0.238E-03 0.387E-03 -.573E-03
-.306E+02 -.618E+02 -.308E+02 0.325E+02 0.645E+02 0.354E+02 -.182E+01 -.274E+01 -.466E+01 -.320E-04 -.561E-04 0.984E-04
-.383E+02 0.727E+02 -.193E+02 0.427E+02 -.760E+02 0.203E+02 -.438E+01 0.332E+01 -.963E+00 -.486E-03 0.130E-03 -.694E-03
0.379E+02 0.190E+02 -.698E+02 -.398E+02 -.172E+02 0.748E+02 0.191E+01 -.182E+01 -.493E+01 0.887E-04 0.275E-03 -.525E-03
0.581E+02 0.628E+02 0.221E+02 -.621E+02 -.659E+02 -.246E+02 0.405E+01 0.306E+01 0.249E+01 -.686E-04 0.537E-03 -.354E-03
-.372E+02 0.755E+02 0.280E+00 0.372E+02 -.810E+02 -.256E+00 0.477E-02 0.556E+01 -.259E-01 0.220E-03 -.722E-03 0.734E-03
-.512E+02 -.831E+01 0.631E+02 0.520E+02 0.101E+02 -.683E+02 -.847E+00 -.175E+01 0.522E+01 -.189E-03 0.316E-03 -.947E-03
-.802E+02 -.125E+02 -.361E+02 0.845E+02 0.143E+02 0.393E+02 -.433E+01 -.179E+01 -.316E+01 0.576E-03 0.892E-03 0.532E-03
0.766E+02 0.338E+02 -.525E+01 -.801E+02 -.382E+02 0.492E+01 0.343E+01 0.435E+01 0.321E+00 -.253E-03 -.389E-03 0.207E-03
0.454E+02 -.496E+02 -.574E+02 -.470E+02 0.528E+02 0.618E+02 0.159E+01 -.320E+01 -.439E+01 -.122E-03 0.487E-03 0.132E-03
0.433E+02 -.529E+02 0.461E+02 -.439E+02 0.559E+02 -.508E+02 0.551E+00 -.303E+01 0.464E+01 -.702E-04 -.259E-03 -.468E-03
0.814E+02 0.145E+03 0.207E+03 -.849E+02 -.144E+03 -.241E+03 0.349E+01 -.938E+00 0.341E+02 0.555E-03 0.434E-02 0.131E-02
-.146E+03 -.346E+02 -.207E+03 0.142E+03 0.458E+02 0.240E+03 0.419E+01 -.112E+02 -.329E+02 -.119E-01 0.575E-02 0.163E-02
0.257E+02 -.115E+03 -.229E+03 -.708E+01 0.119E+03 0.259E+03 -.187E+02 -.461E+01 -.297E+02 0.141E-01 -.283E-02 -.410E-03
-----------------------------------------------------------------------------------------------
0.693E+01 0.874E+01 0.249E+02 0.000E+00 0.284E-13 0.114E-12 -.693E+01 -.877E+01 -.249E+02 0.297E-02 0.136E-01 0.370E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23442 10.44092 10.27063 -0.008160 0.013112 0.012710
6.41389 11.40369 8.68859 0.006555 0.017091 -0.006029
6.92906 12.64142 8.62825 -0.008035 0.000205 -0.011257
5.22404 7.93830 10.65092 -0.002614 -0.004130 0.007703
8.85101 9.74236 10.53000 0.012712 -0.003873 -0.011796
3.95902 11.59749 11.18828 0.007824 -0.007793 0.006870
6.08040 10.93718 7.75398 -0.000149 -0.005365 0.002179
7.02372 13.18924 7.68471 -0.003491 -0.007356 0.013636
7.28003 13.16734 9.52190 0.003835 -0.004581 0.002478
6.09290 7.28651 10.83889 0.010399 -0.005277 -0.000138
4.84781 8.30644 11.62004 -0.009293 0.002489 0.005199
4.43580 7.34361 10.16641 0.001907 -0.004146 0.002985
8.84353 8.63885 10.53458 0.000077 0.012459 -0.001569
9.00798 10.08983 9.49386 -0.005838 0.005529 0.011028
9.69412 10.09081 11.14526 -0.015706 -0.013326 -0.002490
3.28336 10.72697 11.12300 0.007423 0.006745 -0.006032
3.64955 12.21848 12.04154 0.005395 -0.005308 -0.004832
3.85647 12.19290 10.26450 0.006297 0.003352 0.001418
5.57665 9.00846 9.77389 0.001259 -0.001444 -0.007118
7.64970 10.26226 11.09242 0.013315 -0.004748 -0.009402
5.30835 11.19230 11.40933 -0.023714 0.006364 -0.005543
-----------------------------------------------------------------------------------
total drift: 0.002615 -0.014976 0.001711
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5471788783 eV
energy without entropy= -116.5591854209 energy(sigma->0) = -116.55118106
d Force = 0.4753018E-04[ 0.402E-04, 0.548E-04] d Energy = 0.4866005E-04-0.113E-05
d Force = 0.2906883E-01[ 0.291E-01, 0.291E-01] d Ewald = 0.2906883E-01 0.148E-09
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000049 1 .order -0.000048 -0.000055 -0.000040
(g-gl).g = 0.187E-03 g.g = 0.340E-03 gl.gl = 0.572E-03
g(Force) = 0.340E-03 g(Stress)= 0.000E+00 ortho = 0.535E-04
gamma = 0.32619
trial = 0.15345
opt step = 0.57606 (harmonic = 0.57606) maximal distance =0.00143816
next E = -116.547233 (d E = -0.00010)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 306( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4884447E-04 (-0.9188550E-03)
number of electron 54.0000006 magnetization -0.0000001
augmentation part 2.4832226 magnetization -0.0000001
free energy = -0.116547227556E+03 energy without entropy= -0.116559234287E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 306( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.8857042E-05 (-0.2018298E-04)
number of electron 54.0000006 magnetization -0.0000001
augmentation part 2.4830447 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0945
1.0945
free energy = -0.116547236413E+03 energy without entropy= -0.116559238849E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 306( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1808700E-05 (-0.8405304E-06)
number of electron 54.0000006 magnetization -0.0000001
augmentation part 2.4830447 magnetization -0.0000001
free energy = -0.116547234604E+03 energy without entropy= -0.116559239085E+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 -93.7814 2 -58.4225 3 -58.8402 4 -59.5783 5 -59.5331
6 -59.5308 7 -41.8962 8 -42.0515 9 -42.0141 10 -41.8448
11 -41.8790 12 -41.8640 13 -41.7847 14 -41.8091 15 -41.7890
16 -41.7957 17 -41.8004 18 -41.7873 19 -80.3299 20 -80.2523
21 -80.2505
E-fermi : -6.0677 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 -25.4595 1.00000
2 -24.8052 1.00000
3 -24.7689 1.00000
4 -18.7762 1.00000
5 -17.1339 1.00000
6 -16.7129 1.00000
7 -16.4190 1.00000
8 -14.1615 1.00000
9 -12.9159 1.00000
10 -11.8510 1.00000
11 -11.5750 1.00000
12 -11.3786 1.00000
13 -10.8712 1.00000
14 -10.8281 1.00000
15 -10.6752 1.00000
16 -10.4895 1.00000
17 -10.4297 1.00000
18 -10.2251 1.00000
19 -9.6557 1.00000
20 -8.2942 1.00000
21 -7.7509 1.00000
22 -7.5401 1.00000
23 -6.8991 1.00000
24 -6.8069 1.00000
25 -6.6929 1.00005
26 -6.6086 1.00044
27 -6.2356 0.99951
28 -1.6210 -0.00000
29 -0.5458 0.00000
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31 -0.1574 0.00000
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37 0.3000 0.00000
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45 0.5543 0.00000
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47 0.6581 0.00000
48 0.6720 0.00000
49 0.6867 0.00000
50 0.7074 0.00000
51 0.7473 0.00000
52 0.7925 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 -24.8052 1.00000
3 -24.7689 1.00000
4 -18.7762 1.00000
5 -17.1339 1.00000
6 -16.7129 1.00000
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12 -11.3786 1.00000
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14 -10.8281 1.00000
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17 -10.4297 1.00000
18 -10.2251 1.00000
19 -9.6557 1.00000
20 -8.2942 1.00000
21 -7.7509 1.00000
22 -7.5401 1.00000
23 -6.8991 1.00000
24 -6.8069 1.00000
25 -6.6929 1.00005
26 -6.6086 1.00044
27 -6.2356 0.99951
28 -1.6210 -0.00000
29 -0.5458 0.00000
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31 -0.1574 0.00000
32 0.0449 0.00000
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51 0.7472 0.00000
52 0.7924 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.407 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.163 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.407 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.163 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
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total augmentation occupancy for first ion, spin component: 1
11.560 -5.958 -0.681 1.212 -0.110 0.292 -0.512 0.049
-5.958 3.259 0.497 -0.894 0.079 -0.197 0.347 -0.033
-0.681 0.497 5.217 0.606 0.017 -1.635 -0.309 -0.008
1.212 -0.894 0.606 5.386 0.245 -0.308 -1.683 -0.120
-0.110 0.079 0.017 0.245 5.544 -0.008 -0.120 -1.785
0.292 -0.197 -1.635 -0.308 -0.008 0.536 0.135 0.002
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0.049 -0.033 -0.008 -0.120 -1.785 0.002 0.051 0.601
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000
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0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
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0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
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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 1138.33737 2170.78201 1313.26671 -46.49657 -214.55854 -228.53674
Hartree 1714.24802 2761.45869 2064.35385 -53.41482 -188.09209 -192.81089
E(xc) -215.74508 -215.44022 -215.61075 0.21988 -0.02365 0.02529
Local -3411.52161 -5499.86760 -3951.45165 99.01865 404.90660 420.16748
n-local -88.34450 -93.59192 -95.48889 -2.37195 -1.55432 -1.81619
augment 13.69877 15.27579 15.67298 0.60887 0.21193 0.41055
Kinetic 845.34880 857.28610 865.11585 2.36996 -0.92373 2.52761
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0340674 -3.1530081 -3.1977628 -0.0659706 -0.0338087 -0.0328987
in kB -0.4050928 -0.4209732 -0.4269486 -0.0088081 -0.0045140 -0.0043925
external PRESSURE = -0.4176715 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
-----------------------------------------------------------------------------------------------
-.866E+01 -.332E+02 0.508E+02 0.867E+01 0.340E+02 -.530E+02 -.146E-01 -.862E+00 0.215E+01 0.204E-03 0.236E-02 0.166E-02
0.187E+02 -.451E+01 0.142E+03 -.194E+02 0.217E+01 -.140E+03 0.683E+00 0.237E+01 -.219E+01 0.295E-02 0.419E-02 0.393E-02
-.651E+02 -.184E+03 0.895E+02 0.653E+02 0.184E+03 -.896E+02 -.167E+00 -.428E+00 0.151E+00 0.763E-03 -.246E-02 0.422E-02
0.811E+02 0.214E+03 -.747E+02 -.828E+02 -.219E+03 0.786E+02 0.171E+01 0.506E+01 -.381E+01 -.148E-02 0.222E-02 -.414E-02
-.232E+03 0.709E+02 0.244E+02 0.237E+03 -.733E+02 -.268E+02 -.577E+01 0.233E+01 0.236E+01 -.119E-02 0.239E-02 0.377E-02
0.220E+03 -.980E+02 -.346E+02 -.226E+03 0.100E+03 0.339E+02 0.624E+01 -.205E+01 0.747E+00 0.499E-03 -.768E-03 -.638E-03
0.195E+02 0.183E+02 0.808E+02 -.212E+02 -.207E+02 -.855E+02 0.171E+01 0.240E+01 0.476E+01 0.172E-03 -.270E-04 -.701E-03
-.122E+02 -.495E+02 0.627E+02 0.127E+02 0.524E+02 -.676E+02 -.484E+00 -.283E+01 0.490E+01 0.425E-03 0.503E-03 -.781E-03
-.306E+02 -.617E+02 -.308E+02 0.325E+02 0.645E+02 0.354E+02 -.182E+01 -.273E+01 -.466E+01 -.159E-04 -.473E-04 0.972E-04
-.383E+02 0.727E+02 -.193E+02 0.427E+02 -.760E+02 0.203E+02 -.438E+01 0.331E+01 -.962E+00 -.289E-03 -.334E-03 -.955E-03
0.379E+02 0.190E+02 -.698E+02 -.399E+02 -.172E+02 0.748E+02 0.191E+01 -.182E+01 -.494E+01 -.365E-03 0.877E-03 -.383E-04
0.580E+02 0.628E+02 0.221E+02 -.621E+02 -.659E+02 -.246E+02 0.404E+01 0.306E+01 0.249E+01 -.730E-03 0.567E-03 -.836E-03
-.372E+02 0.755E+02 0.342E+00 0.372E+02 -.811E+02 -.324E+00 0.958E-02 0.556E+01 -.222E-01 0.496E-03 -.408E-03 0.143E-02
-.512E+02 -.838E+01 0.631E+02 0.521E+02 0.101E+02 -.683E+02 -.849E+00 -.175E+01 0.522E+01 -.233E-03 0.370E-03 -.684E-03
-.802E+02 -.125E+02 -.362E+02 0.845E+02 0.142E+02 0.393E+02 -.433E+01 -.179E+01 -.316E+01 0.362E-03 0.125E-02 0.622E-03
0.767E+02 0.338E+02 -.518E+01 -.801E+02 -.382E+02 0.484E+01 0.343E+01 0.435E+01 0.327E+00 0.184E-03 -.472E-03 0.757E-03
0.454E+02 -.496E+02 -.575E+02 -.470E+02 0.528E+02 0.618E+02 0.160E+01 -.320E+01 -.439E+01 0.249E-03 0.214E-03 0.214E-03
0.433E+02 -.529E+02 0.461E+02 -.438E+02 0.559E+02 -.507E+02 0.548E+00 -.303E+01 0.463E+01 0.110E-03 -.823E-03 -.127E-03
0.814E+02 0.145E+03 0.207E+03 -.849E+02 -.144E+03 -.241E+03 0.349E+01 -.926E+00 0.341E+02 0.126E-02 0.966E-02 -.177E-02
-.146E+03 -.346E+02 -.207E+03 0.142E+03 0.458E+02 0.240E+03 0.419E+01 -.112E+02 -.329E+02 -.152E-01 0.847E-02 0.358E-02
0.255E+02 -.115E+03 -.229E+03 -.689E+01 0.119E+03 0.258E+03 -.187E+02 -.459E+01 -.297E+02 0.188E-01 -.312E-02 0.162E-02
-----------------------------------------------------------------------------------------------
0.694E+01 0.870E+01 0.248E+02 -.284E-13 0.000E+00 -.568E-13 -.694E+01 -.874E+01 -.248E+02 0.705E-02 0.246E-01 0.112E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23426 10.44123 10.27064 -0.001558 0.000182 0.014624
6.41377 11.40351 8.68827 0.017680 0.046146 0.010579
6.92895 12.64173 8.62797 -0.019439 -0.040050 0.015836
5.22411 7.93806 10.65151 0.010319 -0.001598 0.001316
8.85111 9.74229 10.52953 0.004795 -0.008197 -0.008542
3.95923 11.59751 11.18836 -0.004124 0.009851 -0.011629
6.08008 10.93732 7.75428 -0.004936 -0.012864 -0.013462
7.02346 13.18901 7.68529 -0.000804 0.009403 -0.013504
7.27997 13.16702 9.52185 0.004772 -0.001569 0.003860
6.09354 7.28683 10.83963 0.005524 -0.003134 0.000527
4.84762 8.30633 11.62026 -0.011077 0.003776 0.009632
4.43646 7.34304 10.16677 -0.000896 -0.006629 0.002647
8.84277 8.63892 10.53325 0.002127 0.008376 -0.003225
9.00825 10.09066 9.49405 -0.003131 0.007787 0.002671
9.69379 10.08965 11.14545 -0.007038 -0.010912 0.001070
3.28344 10.72741 11.12197 0.003360 0.001961 -0.005569
3.64955 12.21807 12.04168 0.002614 -0.003187 -0.000667
3.85696 12.19395 10.26464 0.005882 -0.003346 0.012244
5.57659 9.00825 9.77407 0.001607 0.003081 -0.002336
7.65005 10.26213 11.09222 -0.002787 0.001952 -0.011392
5.30785 11.19240 11.40929 -0.002889 -0.001029 -0.004680
-----------------------------------------------------------------------------------
total drift: 0.003053 -0.017431 -0.000719
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5472346041 eV
energy without entropy= -116.5592390850 energy(sigma->0) = -116.55123610
d Force = 0.6002594E-04[ 0.926E-05, 0.111E-03] d Energy = 0.5572580E-04 0.430E-05
d Force = 0.8021454E-01[ 0.803E-01, 0.801E-01] d Ewald = 0.8021453E-01 0.640E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 307( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4756925E-04 (-0.2335875E-03)
number of electron 54.0000006 magnetization -0.0000000
augmentation part 2.4833309 magnetization -0.0000001
free energy = -0.116547283982E+03 energy without entropy= -0.116559296285E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 307( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1277699E-05 (-0.5175970E-05)
number of electron 54.0000006 magnetization -0.0000000
augmentation part 2.4833309 magnetization -0.0000001
free energy = -0.116547285260E+03 energy without entropy= -0.116559293521E+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 -93.7822 2 -58.4232 3 -58.8404 4 -59.5773 5 -59.5328
6 -59.5312 7 -41.8936 8 -42.0504 9 -42.0132 10 -41.8443
11 -41.8782 12 -41.8635 13 -41.7862 14 -41.8104 15 -41.7902
16 -41.7959 17 -41.8005 18 -41.7874 19 -80.3276 20 -80.2516
21 -80.2524
E-fermi : -6.0678 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 -25.4593 1.00000
2 -24.8034 1.00000
3 -24.7708 1.00000
4 -18.7801 1.00000
5 -17.1344 1.00000
6 -16.7121 1.00000
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8 -14.1597 1.00000
9 -12.9158 1.00000
10 -11.8498 1.00000
11 -11.5761 1.00000
12 -11.3790 1.00000
13 -10.8716 1.00000
14 -10.8283 1.00000
15 -10.6761 1.00000
16 -10.4896 1.00000
17 -10.4302 1.00000
18 -10.2263 1.00000
19 -9.6573 1.00000
20 -8.2928 1.00000
21 -7.7501 1.00000
22 -7.5401 1.00000
23 -6.9012 1.00000
24 -6.8062 1.00000
25 -6.6925 1.00005
26 -6.6083 1.00045
27 -6.2357 0.99951
28 -1.6183 -0.00000
29 -0.5457 0.00000
30 -0.1794 0.00000
31 -0.1578 0.00000
32 0.0454 0.00000
33 0.1032 0.00000
34 0.1045 0.00000
35 0.2381 0.00000
36 0.2914 0.00000
37 0.3014 0.00000
38 0.3651 0.00000
39 0.4532 0.00000
40 0.4579 0.00000
41 0.4641 0.00000
42 0.4770 0.00000
43 0.5011 0.00000
44 0.5172 0.00000
45 0.5534 0.00000
46 0.5902 0.00000
47 0.6576 0.00000
48 0.6738 0.00000
49 0.6869 0.00000
50 0.7057 0.00000
51 0.7476 0.00000
52 0.7921 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4593 1.00000
2 -24.8034 1.00000
3 -24.7708 1.00000
4 -18.7801 1.00000
5 -17.1344 1.00000
6 -16.7121 1.00000
7 -16.4199 1.00000
8 -14.1597 1.00000
9 -12.9158 1.00000
10 -11.8498 1.00000
11 -11.5761 1.00000
12 -11.3790 1.00000
13 -10.8716 1.00000
14 -10.8283 1.00000
15 -10.6761 1.00000
16 -10.4896 1.00000
17 -10.4302 1.00000
18 -10.2263 1.00000
19 -9.6573 1.00000
20 -8.2928 1.00000
21 -7.7501 1.00000
22 -7.5401 1.00000
23 -6.9012 1.00000
24 -6.8062 1.00000
25 -6.6925 1.00005
26 -6.6083 1.00045
27 -6.2357 0.99951
28 -1.6183 -0.00000
29 -0.5457 0.00000
30 -0.1794 0.00000
31 -0.1578 0.00000
32 0.0453 0.00000
33 0.1031 0.00000
34 0.1045 0.00000
35 0.2381 0.00000
36 0.2914 0.00000
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38 0.3651 0.00000
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40 0.4579 0.00000
41 0.4641 0.00000
42 0.4769 0.00000
43 0.5011 0.00000
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45 0.5534 0.00000
46 0.5902 0.00000
47 0.6576 0.00000
48 0.6738 0.00000
49 0.6869 0.00000
50 0.7057 0.00000
51 0.7476 0.00000
52 0.7921 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.407 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
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0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
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0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.407 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.163 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.553 -5.954 -0.680 1.214 -0.110 0.291 -0.512 0.049
-5.954 3.257 0.497 -0.895 0.079 -0.197 0.347 -0.033
-0.680 0.497 5.214 0.606 0.016 -1.634 -0.309 -0.008
1.214 -0.895 0.606 5.381 0.244 -0.308 -1.681 -0.120
-0.110 0.079 0.016 0.244 5.544 -0.008 -0.120 -1.785
0.291 -0.197 -1.634 -0.308 -0.008 0.536 0.135 0.002
-0.512 0.347 -0.309 -1.681 -0.120 0.135 0.547 0.051
0.049 -0.033 -0.008 -0.120 -1.785 0.002 0.051 0.601
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
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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 1138.38902 2170.92644 1313.13521 -46.63493 -214.65156 -228.62861
Hartree 1714.26756 2761.54494 2064.31738 -53.50694 -188.17260 -192.87656
E(xc) -215.74872 -215.44369 -215.61432 0.21987 -0.02371 0.02552
Local -3411.58893 -5500.07178 -3951.29128 99.25233 405.07741 420.32512
n-local -88.35093 -93.60035 -95.49762 -2.37405 -1.55316 -1.81941
augment 13.69896 15.27533 15.67329 0.60926 0.21207 0.41089
Kinetic 845.37433 857.30156 865.14442 2.37528 -0.92249 2.52897
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0145540 -3.1234035 -3.1887736 -0.0591781 -0.0340455 -0.0340797
in kB -0.4024875 -0.4170205 -0.4257484 -0.0079012 -0.0045456 -0.0045501
external PRESSURE = -0.4150855 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
-----------------------------------------------------------------------------------------------
-.865E+01 -.332E+02 0.508E+02 0.866E+01 0.340E+02 -.529E+02 -.137E-01 -.866E+00 0.215E+01 -.754E-03 -.716E-03 0.927E-03
0.188E+02 -.439E+01 0.142E+03 -.194E+02 0.206E+01 -.140E+03 0.676E+00 0.236E+01 -.219E+01 -.346E-02 -.103E-01 -.100E-02
-.652E+02 -.184E+03 0.895E+02 0.653E+02 0.184E+03 -.897E+02 -.162E+00 -.419E+00 0.151E+00 0.493E-02 0.865E-02 -.132E-02
0.811E+02 0.214E+03 -.748E+02 -.828E+02 -.219E+03 0.786E+02 0.171E+01 0.506E+01 -.381E+01 -.154E-02 0.276E-02 -.297E-02
-.232E+03 0.709E+02 0.244E+02 0.237E+03 -.733E+02 -.268E+02 -.578E+01 0.233E+01 0.237E+01 -.797E-03 0.192E-02 0.320E-02
0.220E+03 -.980E+02 -.346E+02 -.226E+03 0.100E+03 0.339E+02 0.625E+01 -.205E+01 0.747E+00 -.203E-03 -.150E-02 0.150E-02
0.195E+02 0.183E+02 0.807E+02 -.212E+02 -.207E+02 -.855E+02 0.171E+01 0.240E+01 0.476E+01 -.363E-04 -.667E-03 -.947E-04
-.122E+02 -.495E+02 0.627E+02 0.127E+02 0.524E+02 -.676E+02 -.485E+00 -.283E+01 0.490E+01 0.597E-03 0.771E-03 -.523E-03
-.307E+02 -.617E+02 -.308E+02 0.325E+02 0.645E+02 0.354E+02 -.183E+01 -.273E+01 -.466E+01 0.483E-03 0.101E-02 0.231E-03
-.383E+02 0.727E+02 -.194E+02 0.427E+02 -.760E+02 0.203E+02 -.438E+01 0.331E+01 -.962E+00 -.715E-03 0.273E-03 -.768E-03
0.380E+02 0.190E+02 -.698E+02 -.399E+02 -.172E+02 0.748E+02 0.192E+01 -.182E+01 -.493E+01 0.868E-04 0.390E-03 -.871E-03
0.580E+02 0.629E+02 0.221E+02 -.621E+02 -.659E+02 -.246E+02 0.404E+01 0.306E+01 0.249E+01 0.342E-04 0.976E-03 -.261E-03
-.372E+02 0.755E+02 0.367E+00 0.371E+02 -.811E+02 -.352E+00 0.118E-01 0.556E+01 -.206E-01 0.254E-03 -.523E-03 0.110E-02
-.512E+02 -.841E+01 0.631E+02 0.521E+02 0.102E+02 -.683E+02 -.849E+00 -.176E+01 0.522E+01 -.885E-04 0.188E-03 -.490E-03
-.802E+02 -.124E+02 -.362E+02 0.846E+02 0.142E+02 0.394E+02 -.433E+01 -.178E+01 -.317E+01 0.303E-03 0.939E-03 0.550E-03
0.767E+02 0.338E+02 -.515E+01 -.801E+02 -.382E+02 0.481E+01 0.343E+01 0.435E+01 0.330E+00 0.159E-04 -.532E-03 0.722E-03
0.454E+02 -.496E+02 -.575E+02 -.470E+02 0.528E+02 0.619E+02 0.160E+01 -.320E+01 -.439E+01 0.914E-04 0.134E-03 0.444E-03
0.433E+02 -.529E+02 0.461E+02 -.438E+02 0.559E+02 -.507E+02 0.547E+00 -.303E+01 0.463E+01 -.123E-03 -.299E-03 -.494E-03
0.814E+02 0.145E+03 0.207E+03 -.849E+02 -.144E+03 -.241E+03 0.349E+01 -.919E+00 0.341E+02 -.209E-03 0.292E-02 0.986E-03
-.146E+03 -.346E+02 -.207E+03 0.142E+03 0.458E+02 0.240E+03 0.418E+01 -.112E+02 -.329E+02 -.607E-02 0.275E-02 0.779E-02
0.255E+02 -.115E+03 -.229E+03 -.684E+01 0.119E+03 0.258E+03 -.187E+02 -.459E+01 -.297E+02 0.111E-01 -.111E-02 0.459E-02
-----------------------------------------------------------------------------------------------
0.695E+01 0.871E+01 0.248E+02 0.114E-12 0.426E-13 0.000E+00 -.695E+01 -.874E+01 -.248E+02 0.390E-02 0.807E-02 0.132E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23418 10.44137 10.27076 0.001439 -0.004594 0.009283
6.41387 11.40381 8.68822 0.003731 0.015837 0.013305
6.92874 12.64154 8.62798 -0.007164 -0.013938 0.017872
5.22422 7.93794 10.65177 0.011036 0.000358 -0.002126
8.85119 9.74219 10.52926 -0.001231 -0.005116 -0.004319
3.95928 11.59760 11.18830 -0.008484 0.012142 -0.013626
6.07991 10.93727 7.75430 -0.003258 -0.010169 -0.010328
7.02335 13.18899 7.68543 -0.000973 0.010176 -0.015436
7.27998 13.16687 9.52187 0.003309 -0.002988 0.001826
6.09385 7.28693 10.83995 0.004281 -0.002601 0.000720
4.84746 8.30632 11.62043 -0.010274 0.003304 0.008795
4.43674 7.34275 10.16694 -0.000807 -0.006371 0.002585
8.84247 8.63901 10.53266 0.002726 0.002346 -0.004092
9.00833 10.09108 9.49415 -0.001160 0.008736 -0.003255
9.69360 10.08907 11.14553 -0.001906 -0.008817 0.003147
3.28349 10.72761 11.12149 0.001316 0.000343 -0.005667
3.64957 12.21788 12.04173 0.000934 -0.001656 0.000885
3.85722 12.19437 10.26479 0.004979 -0.002980 0.011465
5.57657 9.00819 9.77413 0.002183 0.005526 0.001646
7.65018 10.26210 11.09204 -0.007696 0.003702 -0.010863
5.30762 11.19244 11.40923 0.007017 -0.003241 -0.001818
-----------------------------------------------------------------------------------
total drift: 0.004598 -0.019100 0.001660
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5472852598 eV
energy without entropy= -116.5592935212 energy(sigma->0) = -116.55128801
d Force = 0.4865836E-04[ 0.336E-04, 0.637E-04] d Energy = 0.5065565E-04-0.200E-05
d Force =-0.6457332E-01[-0.646E-01,-0.646E-01] d Ewald =-0.6457330E-01-0.222E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000051 1 .order -0.000049 -0.000064 -0.000034
(g-gl).g = 0.359E-03 g.g = 0.353E-03 gl.gl = 0.340E-03
g(Force) = 0.353E-03 g(Stress)= 0.000E+00 ortho = 0.219E-04
gamma = 1.05661
trial = 0.16951
opt step = 0.35849 (harmonic = 0.35849) maximal distance =0.00088776
next E = -116.547302 (d E = -0.00007)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 308( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1892550E-04 (-0.2950701E-03)
number of electron 54.0000005 magnetization 0.0000000
augmentation part 2.4834271 magnetization -0.0000001
free energy = -0.116547302908E+03 energy without entropy= -0.116559319076E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 308( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6534001E-06 (-0.5755921E-05)
number of electron 54.0000005 magnetization 0.0000000
augmentation part 2.4834271 magnetization -0.0000001
free energy = -0.116547303561E+03 energy without entropy= -0.116559317531E+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 -93.7825 2 -58.4228 3 -58.8393 4 -59.5775 5 -59.5329
6 -59.5314 7 -41.8920 8 -42.0500 9 -42.0115 10 -41.8443
11 -41.8781 12 -41.8630 13 -41.7882 14 -41.8127 15 -41.7916
16 -41.7963 17 -41.8010 18 -41.7876 19 -80.3262 20 -80.2504
21 -80.2536
E-fermi : -6.0678 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 -25.4591 1.00000
2 -24.8019 1.00000
3 -24.7725 1.00000
4 -18.7831 1.00000
5 -17.1349 1.00000
6 -16.7117 1.00000
7 -16.4209 1.00000
8 -14.1579 1.00000
9 -12.9157 1.00000
10 -11.8488 1.00000
11 -11.5772 1.00000
12 -11.3793 1.00000
13 -10.8722 1.00000
14 -10.8287 1.00000
15 -10.6770 1.00000
16 -10.4902 1.00000
17 -10.4308 1.00000
18 -10.2275 1.00000
19 -9.6585 1.00000
20 -8.2912 1.00000
21 -7.7494 1.00000
22 -7.5401 1.00000
23 -6.9028 1.00000
24 -6.8053 1.00000
25 -6.6922 1.00005
26 -6.6077 1.00045
27 -6.2357 0.99950
28 -1.6150 -0.00000
29 -0.5456 0.00000
30 -0.1792 0.00000
31 -0.1580 0.00000
32 0.0458 0.00000
33 0.1030 0.00000
34 0.1037 0.00000
35 0.2377 0.00000
36 0.2914 0.00000
37 0.3021 0.00000
38 0.3648 0.00000
39 0.4522 0.00000
40 0.4575 0.00000
41 0.4640 0.00000
42 0.4768 0.00000
43 0.5015 0.00000
44 0.5167 0.00000
45 0.5529 0.00000
46 0.5908 0.00000
47 0.6567 0.00000
48 0.6748 0.00000
49 0.6870 0.00000
50 0.7051 0.00000
51 0.7476 0.00000
52 0.7919 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4591 1.00000
2 -24.8019 1.00000
3 -24.7725 1.00000
4 -18.7831 1.00000
5 -17.1349 1.00000
6 -16.7117 1.00000
7 -16.4209 1.00000
8 -14.1579 1.00000
9 -12.9157 1.00000
10 -11.8488 1.00000
11 -11.5772 1.00000
12 -11.3793 1.00000
13 -10.8722 1.00000
14 -10.8287 1.00000
15 -10.6770 1.00000
16 -10.4902 1.00000
17 -10.4308 1.00000
18 -10.2275 1.00000
19 -9.6585 1.00000
20 -8.2912 1.00000
21 -7.7494 1.00000
22 -7.5401 1.00000
23 -6.9028 1.00000
24 -6.8053 1.00000
25 -6.6922 1.00005
26 -6.6077 1.00045
27 -6.2357 0.99950
28 -1.6150 -0.00000
29 -0.5456 0.00000
30 -0.1792 0.00000
31 -0.1580 0.00000
32 0.0458 0.00000
33 0.1030 0.00000
34 0.1037 0.00000
35 0.2376 0.00000
36 0.2914 0.00000
37 0.3021 0.00000
38 0.3648 0.00000
39 0.4522 0.00000
40 0.4575 0.00000
41 0.4640 0.00000
42 0.4768 0.00000
43 0.5015 0.00000
44 0.5167 0.00000
45 0.5529 0.00000
46 0.5907 0.00000
47 0.6567 0.00000
48 0.6747 0.00000
49 0.6870 0.00000
50 0.7051 0.00000
51 0.7476 0.00000
52 0.7919 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.407 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.163 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.407 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.163 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.548 -5.951 -0.679 1.215 -0.111 0.291 -0.513 0.049
-5.951 3.255 0.496 -0.896 0.080 -0.197 0.347 -0.033
-0.679 0.496 5.212 0.607 0.015 -1.633 -0.309 -0.007
1.215 -0.896 0.607 5.379 0.242 -0.308 -1.680 -0.119
-0.111 0.080 0.015 0.242 5.543 -0.007 -0.119 -1.785
0.291 -0.197 -1.633 -0.308 -0.007 0.535 0.135 0.002
-0.513 0.347 -0.309 -1.680 -0.119 0.135 0.547 0.051
0.049 -0.033 -0.007 -0.119 -1.785 0.002 0.051 0.601
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
------------------------ 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 1138.44650 2171.08750 1312.98861 -46.78916 -214.75525 -228.73102
Hartree 1714.28215 2761.63260 2064.27491 -53.61211 -188.26092 -192.94988
E(xc) -215.75227 -215.44699 -215.61793 0.21989 -0.02377 0.02578
Local -3411.65993 -5500.29151 -3951.11825 99.51665 405.26606 420.50084
n-local -88.35934 -93.60965 -95.50717 -2.37771 -1.55126 -1.82329
augment 13.69858 15.27431 15.67294 0.60977 0.21219 0.41125
Kinetic 845.40208 857.32019 865.17048 2.38281 -0.92164 2.53072
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9980860 -3.0893836 -3.1922540 -0.0498646 -0.0345861 -0.0355962
in kB -0.4002888 -0.4124784 -0.4262131 -0.0066577 -0.0046178 -0.0047526
external PRESSURE = -0.4129934 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
-----------------------------------------------------------------------------------------------
-.864E+01 -.332E+02 0.508E+02 0.866E+01 0.340E+02 -.529E+02 -.133E-01 -.869E+00 0.214E+01 -.573E-03 -.774E-03 0.219E-02
0.188E+02 -.428E+01 0.142E+03 -.195E+02 0.192E+01 -.140E+03 0.667E+00 0.235E+01 -.219E+01 -.333E-02 -.120E-01 0.998E-03
-.652E+02 -.184E+03 0.895E+02 0.653E+02 0.184E+03 -.897E+02 -.155E+00 -.409E+00 0.152E+00 0.650E-02 0.966E-02 0.504E-03
0.811E+02 0.214E+03 -.748E+02 -.827E+02 -.219E+03 0.786E+02 0.171E+01 0.506E+01 -.381E+01 -.207E-02 0.367E-02 -.434E-02
-.232E+03 0.709E+02 0.245E+02 0.237E+03 -.733E+02 -.268E+02 -.578E+01 0.233E+01 0.237E+01 -.161E-02 0.272E-02 0.532E-02
0.220E+03 -.981E+02 -.346E+02 -.226E+03 0.100E+03 0.338E+02 0.625E+01 -.205E+01 0.747E+00 -.415E-03 -.209E-02 0.167E-02
0.195E+02 0.183E+02 0.807E+02 -.212E+02 -.207E+02 -.855E+02 0.171E+01 0.240E+01 0.475E+01 0.181E-04 -.869E-03 -.563E-04
-.122E+02 -.496E+02 0.627E+02 0.127E+02 0.524E+02 -.676E+02 -.486E+00 -.283E+01 0.490E+01 0.845E-03 0.923E-03 -.594E-03
-.307E+02 -.618E+02 -.308E+02 0.325E+02 0.645E+02 0.354E+02 -.183E+01 -.273E+01 -.466E+01 0.528E-03 0.966E-03 0.359E-03
-.383E+02 0.726E+02 -.194E+02 0.427E+02 -.760E+02 0.203E+02 -.438E+01 0.331E+01 -.962E+00 -.729E-03 0.145E-03 -.102E-02
0.380E+02 0.190E+02 -.698E+02 -.399E+02 -.172E+02 0.747E+02 0.192E+01 -.182E+01 -.493E+01 -.519E-05 0.658E-03 -.893E-03
0.580E+02 0.629E+02 0.221E+02 -.620E+02 -.659E+02 -.246E+02 0.404E+01 0.307E+01 0.249E+01 -.161E-03 0.118E-02 -.484E-03
-.371E+02 0.755E+02 0.395E+00 0.371E+02 -.811E+02 -.382E+00 0.142E-01 0.556E+01 -.192E-01 0.382E-03 -.115E-02 0.165E-02
-.512E+02 -.845E+01 0.631E+02 0.521E+02 0.102E+02 -.683E+02 -.849E+00 -.176E+01 0.522E+01 -.245E-04 0.356E-03 -.972E-03
-.802E+02 -.124E+02 -.362E+02 0.846E+02 0.142E+02 0.394E+02 -.433E+01 -.178E+01 -.317E+01 0.697E-03 0.139E-02 0.104E-02
0.767E+02 0.338E+02 -.512E+01 -.801E+02 -.382E+02 0.478E+01 0.343E+01 0.435E+01 0.332E+00 -.464E-04 -.818E-03 0.100E-02
0.455E+02 -.496E+02 -.575E+02 -.471E+02 0.528E+02 0.619E+02 0.160E+01 -.319E+01 -.439E+01 0.571E-04 0.238E-03 0.682E-03
0.433E+02 -.529E+02 0.461E+02 -.438E+02 0.560E+02 -.507E+02 0.546E+00 -.303E+01 0.463E+01 -.207E-03 -.447E-03 -.669E-03
0.814E+02 0.145E+03 0.207E+03 -.849E+02 -.144E+03 -.241E+03 0.349E+01 -.914E+00 0.341E+02 0.361E-03 0.577E-02 0.117E-02
-.146E+03 -.346E+02 -.207E+03 0.142E+03 0.458E+02 0.240E+03 0.417E+01 -.112E+02 -.329E+02 -.124E-01 0.542E-02 0.115E-01
0.255E+02 -.115E+03 -.229E+03 -.679E+01 0.119E+03 0.259E+03 -.187E+02 -.458E+01 -.297E+02 0.183E-01 -.270E-02 0.626E-02
-----------------------------------------------------------------------------------------------
0.696E+01 0.870E+01 0.248E+02 0.426E-13 -.568E-13 0.114E-12 -.697E+01 -.873E+01 -.248E+02 0.611E-02 0.123E-01 0.253E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23409 10.44152 10.27090 0.004778 -0.009174 0.003039
6.41397 11.40415 8.68817 -0.013240 -0.020722 0.014278
6.92851 12.64133 8.62800 0.007708 0.017831 0.018582
5.22435 7.93781 10.65206 0.011444 0.003275 -0.004595
8.85128 9.74209 10.52896 -0.008380 -0.002211 -0.000462
3.95933 11.59770 11.18823 -0.012784 0.014584 -0.015222
6.07971 10.93722 7.75431 -0.000991 -0.006862 -0.005745
7.02322 13.18896 7.68558 -0.001157 0.010486 -0.016447
7.27999 13.16670 9.52188 0.002004 -0.004221 -0.000200
6.09420 7.28706 10.84031 0.002622 -0.001707 0.001049
4.84727 8.30630 11.62063 -0.008893 0.002359 0.007138
4.43704 7.34242 10.16713 -0.000104 -0.006118 0.003073
8.84213 8.63912 10.53201 0.003432 -0.003520 -0.005126
9.00843 10.09155 9.49426 0.000868 0.009332 -0.008526
9.69338 10.08842 11.14563 0.003087 -0.007070 0.004956
3.28356 10.72784 11.12095 -0.000664 -0.001207 -0.005652
3.64960 12.21766 12.04179 -0.000631 -0.000370 0.002365
3.85750 12.19484 10.26497 0.004038 -0.002590 0.010643
5.57656 9.00812 9.77420 0.002501 0.007631 0.003575
7.65032 10.26206 11.09184 -0.012803 0.005546 -0.007587
5.30736 11.19248 11.40917 0.017166 -0.005271 0.000864
-----------------------------------------------------------------------------------
total drift: 0.004145 -0.018737 0.002128
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5473035610 eV
energy without entropy= -116.5593175306 energy(sigma->0) = -116.55130822
d Force = 0.1832320E-04[-0.802E-06, 0.374E-04] d Energy = 0.1830120E-04 0.220E-07
d Force =-0.7194183E-01[-0.719E-01,-0.720E-01] d Ewald =-0.7194183E-01-0.102E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 309( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3632538E-04 (-0.1511095E-03)
number of electron 54.0000005 magnetization 0.0000000
augmentation part 2.4833860 magnetization -0.0000000
free energy = -0.116547339233E+03 energy without entropy= -0.116559355183E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 309( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1222524E-05 (-0.2753866E-05)
number of electron 54.0000005 magnetization 0.0000000
augmentation part 2.4833860 magnetization -0.0000000
free energy = -0.116547340455E+03 energy without entropy= -0.116559355842E+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 -93.7827 2 -58.4205 3 -58.8372 4 -59.5777 5 -59.5314
6 -59.5309 7 -41.8900 8 -42.0471 9 -42.0143 10 -41.8445
11 -41.8760 12 -41.8618 13 -41.7891 14 -41.8122 15 -41.7914
16 -41.7964 17 -41.8012 18 -41.7913 19 -80.3274 20 -80.2521
21 -80.2527
E-fermi : -6.0683 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 -25.4592 1.00000
2 -24.8021 1.00000
3 -24.7720 1.00000
4 -18.7811 1.00000
5 -17.1354 1.00000
6 -16.7115 1.00000
7 -16.4218 1.00000
8 -14.1571 1.00000
9 -12.9152 1.00000
10 -11.8486 1.00000
11 -11.5772 1.00000
12 -11.3787 1.00000
13 -10.8721 1.00000
14 -10.8280 1.00000
15 -10.6769 1.00000
16 -10.4901 1.00000
17 -10.4310 1.00000
18 -10.2275 1.00000
19 -9.6577 1.00000
20 -8.2912 1.00000
21 -7.7495 1.00000
22 -7.5406 1.00000
23 -6.9021 1.00000
24 -6.8054 1.00000
25 -6.6927 1.00005
26 -6.6081 1.00046
27 -6.2363 0.99950
28 -1.6144 -0.00000
29 -0.5456 0.00000
30 -0.1793 0.00000
31 -0.1580 0.00000
32 0.0459 0.00000
33 0.1020 0.00000
34 0.1036 0.00000
35 0.2369 0.00000
36 0.2912 0.00000
37 0.3027 0.00000
38 0.3645 0.00000
39 0.4508 0.00000
40 0.4568 0.00000
41 0.4635 0.00000
42 0.4764 0.00000
43 0.5014 0.00000
44 0.5160 0.00000
45 0.5522 0.00000
46 0.5911 0.00000
47 0.6555 0.00000
48 0.6750 0.00000
49 0.6871 0.00000
50 0.7043 0.00000
51 0.7474 0.00000
52 0.7916 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4592 1.00000
2 -24.8021 1.00000
3 -24.7720 1.00000
4 -18.7811 1.00000
5 -17.1354 1.00000
6 -16.7115 1.00000
7 -16.4218 1.00000
8 -14.1571 1.00000
9 -12.9152 1.00000
10 -11.8486 1.00000
11 -11.5772 1.00000
12 -11.3787 1.00000
13 -10.8721 1.00000
14 -10.8280 1.00000
15 -10.6769 1.00000
16 -10.4901 1.00000
17 -10.4310 1.00000
18 -10.2275 1.00000
19 -9.6577 1.00000
20 -8.2912 1.00000
21 -7.7495 1.00000
22 -7.5406 1.00000
23 -6.9021 1.00000
24 -6.8054 1.00000
25 -6.6927 1.00005
26 -6.6081 1.00046
27 -6.2363 0.99950
28 -1.6144 -0.00000
29 -0.5456 0.00000
30 -0.1793 0.00000
31 -0.1581 0.00000
32 0.0459 0.00000
33 0.1020 0.00000
34 0.1036 0.00000
35 0.2369 0.00000
36 0.2911 0.00000
37 0.3026 0.00000
38 0.3645 0.00000
39 0.4508 0.00000
40 0.4568 0.00000
41 0.4635 0.00000
42 0.4764 0.00000
43 0.5014 0.00000
44 0.5160 0.00000
45 0.5522 0.00000
46 0.5911 0.00000
47 0.6554 0.00000
48 0.6750 0.00000
49 0.6871 0.00000
50 0.7043 0.00000
51 0.7474 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
19.638 27.407 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.253 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.163 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.407 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.253 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.163 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.560 -5.959 -0.679 1.217 -0.108 0.291 -0.514 0.048
-5.959 3.259 0.496 -0.897 0.078 -0.197 0.348 -0.032
-0.679 0.496 5.215 0.607 0.014 -1.634 -0.309 -0.007
1.217 -0.897 0.607 5.383 0.243 -0.309 -1.682 -0.120
-0.108 0.078 0.014 0.243 5.548 -0.007 -0.120 -1.787
0.291 -0.197 -1.634 -0.309 -0.007 0.536 0.135 0.002
-0.514 0.348 -0.309 -1.682 -0.120 0.135 0.547 0.051
0.048 -0.032 -0.007 -0.120 -1.787 0.002 0.051 0.602
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
------------------------ 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 1138.44897 2171.22629 1312.91091 -46.91506 -214.81118 -228.72780
Hartree 1714.29790 2761.74397 2064.22664 -53.68646 -188.30033 -192.96804
E(xc) -215.75302 -215.44710 -215.61830 0.21996 -0.02390 0.02590
Local -3411.68649 -5500.53150 -3950.99534 99.71189 405.35673 420.52186
n-local -88.35006 -93.60548 -95.50204 -2.38089 -1.55010 -1.82337
augment 13.69946 15.27459 15.67379 0.61026 0.21234 0.41100
Kinetic 845.40024 857.31166 865.16500 2.39223 -0.91889 2.52730
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9988493 -3.0834332 -3.1951883 -0.0480682 -0.0353303 -0.0331578
in kB -0.4003907 -0.4116839 -0.4266049 -0.0064178 -0.0047171 -0.0044271
external PRESSURE = -0.4128932 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
-----------------------------------------------------------------------------------------------
-.862E+01 -.332E+02 0.508E+02 0.864E+01 0.340E+02 -.529E+02 -.158E-01 -.873E+00 0.214E+01 -.773E-03 0.954E-03 0.847E-03
0.188E+02 -.430E+01 0.142E+03 -.195E+02 0.193E+01 -.140E+03 0.666E+00 0.235E+01 -.219E+01 0.112E-02 0.441E-04 -.437E-02
-.652E+02 -.184E+03 0.896E+02 0.653E+02 0.184E+03 -.897E+02 -.155E+00 -.408E+00 0.146E+00 0.126E-02 -.137E-03 -.490E-02
0.810E+02 0.214E+03 -.748E+02 -.827E+02 -.219E+03 0.786E+02 0.170E+01 0.506E+01 -.381E+01 -.358E-02 0.458E-03 -.131E-02
-.232E+03 0.709E+02 0.245E+02 0.237E+03 -.733E+02 -.269E+02 -.578E+01 0.234E+01 0.237E+01 0.205E-02 0.126E-02 0.368E-02
0.220E+03 -.981E+02 -.346E+02 -.226E+03 0.100E+03 0.338E+02 0.625E+01 -.206E+01 0.752E+00 0.689E-03 -.343E-02 0.439E-02
0.195E+02 0.183E+02 0.807E+02 -.212E+02 -.207E+02 -.855E+02 0.171E+01 0.240E+01 0.475E+01 0.683E-03 0.664E-03 0.413E-03
-.122E+02 -.495E+02 0.627E+02 0.127E+02 0.524E+02 -.676E+02 -.485E+00 -.283E+01 0.489E+01 0.244E-03 -.662E-03 0.427E-03
-.307E+02 -.618E+02 -.308E+02 0.325E+02 0.645E+02 0.354E+02 -.183E+01 -.273E+01 -.466E+01 0.144E-03 0.353E-03 -.224E-03
-.383E+02 0.726E+02 -.194E+02 0.427E+02 -.759E+02 0.203E+02 -.438E+01 0.331E+01 -.963E+00 -.688E-03 -.108E-03 -.648E-03
0.380E+02 0.190E+02 -.698E+02 -.399E+02 -.172E+02 0.747E+02 0.192E+01 -.182E+01 -.493E+01 -.840E-04 0.930E-04 -.854E-03
0.580E+02 0.629E+02 0.221E+02 -.620E+02 -.659E+02 -.246E+02 0.404E+01 0.307E+01 0.249E+01 -.168E-03 0.920E-03 -.123E-03
-.371E+02 0.755E+02 0.414E+00 0.371E+02 -.811E+02 -.403E+00 0.147E-01 0.557E+01 -.180E-01 0.616E-03 -.186E-03 0.137E-02
-.512E+02 -.847E+01 0.631E+02 0.521E+02 0.102E+02 -.683E+02 -.850E+00 -.177E+01 0.522E+01 0.242E-03 -.203E-03 0.149E-03
-.802E+02 -.124E+02 -.363E+02 0.846E+02 0.142E+02 0.394E+02 -.433E+01 -.178E+01 -.317E+01 0.896E-04 0.751E-03 0.228E-03
0.767E+02 0.338E+02 -.510E+01 -.801E+02 -.382E+02 0.476E+01 0.343E+01 0.435E+01 0.333E+00 0.220E-04 -.460E-03 0.116E-02
0.455E+02 -.496E+02 -.575E+02 -.471E+02 0.527E+02 0.619E+02 0.160E+01 -.319E+01 -.440E+01 0.714E-04 -.979E-04 0.562E-03
0.433E+02 -.530E+02 0.461E+02 -.438E+02 0.560E+02 -.507E+02 0.545E+00 -.304E+01 0.463E+01 -.358E-03 -.175E-03 -.714E-03
0.815E+02 0.145E+03 0.207E+03 -.849E+02 -.144E+03 -.241E+03 0.349E+01 -.914E+00 0.341E+02 -.169E-02 -.339E-02 -.125E-02
-.146E+03 -.346E+02 -.207E+03 0.142E+03 0.458E+02 0.240E+03 0.415E+01 -.112E+02 -.328E+02 0.485E-02 -.146E-02 0.133E-01
0.255E+02 -.115E+03 -.229E+03 -.686E+01 0.119E+03 0.259E+03 -.187E+02 -.458E+01 -.297E+02 -.221E-03 0.372E-02 0.614E-02
-----------------------------------------------------------------------------------------------
0.697E+01 0.871E+01 0.248E+02 0.426E-13 0.284E-13 0.568E-13 -.697E+01 -.873E+01 -.248E+02 0.452E-02 -.109E-02 0.182E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23408 10.44152 10.27102 0.003341 -0.009492 -0.001932
6.41391 11.40416 8.68828 -0.015470 -0.024367 0.009401
6.92844 12.64137 8.62819 0.006987 0.018526 0.005428
5.22454 7.93776 10.65220 0.005664 0.004679 -0.002053
8.85125 9.74199 10.52876 -0.009244 0.002587 0.000447
3.95924 11.59791 11.18803 -0.007082 0.006755 -0.005699
6.07957 10.93712 7.75427 0.000556 -0.003990 -0.000656
7.02312 13.18906 7.68552 -0.001472 0.007749 -0.009824
7.28002 13.16656 9.52189 0.003871 -0.000467 0.005440
6.09445 7.28712 10.84055 0.002770 -0.000855 0.001529
4.84706 8.30632 11.62082 -0.005796 0.000381 0.002232
4.43724 7.34215 10.16728 0.002822 -0.004118 0.004060
8.84195 8.63915 10.53153 0.002467 -0.007479 -0.005968
9.00850 10.09194 9.49425 0.001518 0.008979 -0.009006
9.69327 10.08793 11.14575 0.003876 -0.006289 0.005358
3.28359 10.72797 11.12055 -0.001422 -0.000584 -0.006103
3.64961 12.21751 12.04186 -0.001634 0.000462 0.002594
3.85773 12.19511 10.26519 0.003072 0.002778 0.002857
5.57657 9.00815 9.77427 0.001657 0.003669 0.006264
7.65028 10.26209 11.09164 -0.007613 0.003744 -0.006370
5.30737 11.19245 11.40914 0.011132 -0.002668 0.002002
-----------------------------------------------------------------------------------
total drift: 0.005155 -0.019455 -0.000832
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5473404555 eV
energy without entropy= -116.5593558422 energy(sigma->0) = -116.55134558
d Force = 0.3595390E-04[ 0.295E-04, 0.424E-04] d Energy = 0.3689450E-04-0.941E-06
d Force =-0.6356636E-01[-0.635E-01,-0.636E-01] d Ewald =-0.6356636E-01 0.120E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000037 1 .order -0.000036 -0.000042 -0.000029
(g-gl).g = 0.206E-03 g.g = 0.207E-03 gl.gl = 0.353E-03
g(Force) = 0.207E-03 g(Stress)= 0.000E+00 ortho =-0.425E-05
gamma = 0.58262
trial = 0.20731
opt step = 0.67759 (harmonic = 0.67759) maximal distance =0.00127733
next E = -116.547373 (d E = -0.00007)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 310( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2582421E-04 (-0.7707942E-03)
number of electron 54.0000004 magnetization 0.0000000
augmentation part 2.4833736 magnetization 0.0000000
free energy = -0.116547365057E+03 energy without entropy= -0.116559381064E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 310( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5750359E-05 (-0.1309025E-04)
number of electron 54.0000004 magnetization 0.0000000
augmentation part 2.4832912 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3071
1.3071
free energy = -0.116547370808E+03 energy without entropy= -0.116559385841E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 310( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3718060E-07 (-0.6810674E-06)
number of electron 54.0000004 magnetization 0.0000000
augmentation part 2.4832912 magnetization 0.0000000
free energy = -0.116547370770E+03 energy without entropy= -0.116559386254E+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 -93.7799 2 -58.4205 3 -58.8369 4 -59.5795 5 -59.5319
6 -59.5304 7 -41.8859 8 -42.0419 9 -42.0180 10 -41.8449
11 -41.8720 12 -41.8597 13 -41.7922 14 -41.8125 15 -41.7922
16 -41.7975 17 -41.8027 18 -41.7988 19 -80.3264 20 -80.2515
21 -80.2521
E-fermi : -6.0686 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 -25.4584 1.00000
2 -24.8009 1.00000
3 -24.7704 1.00000
4 -18.7797 1.00000
5 -17.1363 1.00000
6 -16.7109 1.00000
7 -16.4241 1.00000
8 -14.1555 1.00000
9 -12.9141 1.00000
10 -11.8472 1.00000
11 -11.5769 1.00000
12 -11.3779 1.00000
13 -10.8723 1.00000
14 -10.8270 1.00000
15 -10.6769 1.00000
16 -10.4904 1.00000
17 -10.4315 1.00000
18 -10.2275 1.00000
19 -9.6574 1.00000
20 -8.2911 1.00000
21 -7.7492 1.00000
22 -7.5413 1.00000
23 -6.9018 1.00000
24 -6.8050 1.00000
25 -6.6929 1.00005
26 -6.6084 1.00046
27 -6.2366 0.99950
28 -1.6135 -0.00000
29 -0.5460 0.00000
30 -0.1801 0.00000
31 -0.1583 0.00000
32 0.0468 0.00000
33 0.1007 0.00000
34 0.1035 0.00000
35 0.2355 0.00000
36 0.2936 0.00000
37 0.3041 0.00000
38 0.3650 0.00000
39 0.4502 0.00000
40 0.4565 0.00000
41 0.4641 0.00000
42 0.4768 0.00000
43 0.5024 0.00000
44 0.5163 0.00000
45 0.5556 0.00000
46 0.5943 0.00000
47 0.6530 0.00000
48 0.6750 0.00000
49 0.6892 0.00000
50 0.7073 0.00000
51 0.7470 0.00000
52 0.7930 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 -24.8009 1.00000
3 -24.7704 1.00000
4 -18.7797 1.00000
5 -17.1363 1.00000
6 -16.7109 1.00000
7 -16.4241 1.00000
8 -14.1555 1.00000
9 -12.9141 1.00000
10 -11.8472 1.00000
11 -11.5769 1.00000
12 -11.3779 1.00000
13 -10.8723 1.00000
14 -10.8270 1.00000
15 -10.6769 1.00000
16 -10.4904 1.00000
17 -10.4315 1.00000
18 -10.2275 1.00000
19 -9.6574 1.00000
20 -8.2911 1.00000
21 -7.7492 1.00000
22 -7.5413 1.00000
23 -6.9018 1.00000
24 -6.8050 1.00000
25 -6.6929 1.00005
26 -6.6084 1.00046
27 -6.2366 0.99950
28 -1.6135 -0.00000
29 -0.5460 0.00000
30 -0.1801 0.00000
31 -0.1583 0.00000
32 0.0467 0.00000
33 0.1007 0.00000
34 0.1035 0.00000
35 0.2355 0.00000
36 0.2936 0.00000
37 0.3041 0.00000
38 0.3649 0.00000
39 0.4502 0.00000
40 0.4565 0.00000
41 0.4641 0.00000
42 0.4768 0.00000
43 0.5024 0.00000
44 0.5163 0.00000
45 0.5556 0.00000
46 0.5943 0.00000
47 0.6529 0.00000
48 0.6749 0.00000
49 0.6891 0.00000
50 0.7073 0.00000
51 0.7469 0.00000
52 0.7930 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.163 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
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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 1138.45450 2171.54119 1312.73448 -47.20051 -214.93812 -228.72062
Hartree 1714.32932 2761.99040 2064.11652 -53.85769 -188.40162 -193.01926
E(xc) -215.75359 -215.44653 -215.61800 0.21995 -0.02423 0.02607
Local -3411.74362 -5501.07859 -3950.71731 100.15377 405.57536 420.58193
n-local -88.33290 -93.60028 -95.49888 -2.38846 -1.54633 -1.82283
augment 13.69968 15.27364 15.67422 0.61149 0.21261 0.41038
Kinetic 845.40293 857.29580 865.16569 2.41192 -0.91253 2.52100
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9995485 -3.0802206 -3.1991377 -0.0495246 -0.0348456 -0.0233269
in kB -0.4004841 -0.4112550 -0.4271322 -0.0066123 -0.0046524 -0.0031145
external PRESSURE = -0.4129571 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
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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
-----------------------------------------------------------------------------------------------
-.857E+01 -.331E+02 0.508E+02 0.859E+01 0.340E+02 -.529E+02 -.233E-01 -.874E+00 0.212E+01 0.238E-03 -.375E-04 0.117E-02
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-----------------------------------------------------------------------------------------------
0.698E+01 0.873E+01 0.248E+02 0.000E+00 0.284E-13 0.568E-13 -.698E+01 -.875E+01 -.249E+02 0.314E-02 0.162E-02 0.148E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23406 10.44153 10.27129 -0.000156 -0.009209 -0.012281
6.41376 11.40418 8.68852 -0.019112 -0.028022 -0.001473
6.92828 12.64146 8.62863 0.003183 0.015589 -0.024925
5.22499 7.93765 10.65252 -0.007375 0.008347 0.003606
8.85120 9.74179 10.52832 -0.012838 0.013203 0.002683
3.95903 11.59839 11.18759 0.006355 -0.011672 0.016103
6.07927 10.93689 7.75416 0.004882 0.003416 0.011433
7.02290 13.18926 7.68537 -0.002586 0.000007 0.006396
7.28009 13.16622 9.52191 0.007809 0.007267 0.017346
6.09502 7.28725 10.84109 0.002876 0.000671 0.002124
4.84659 8.30635 11.62126 0.001320 -0.004421 -0.009334
4.43768 7.34153 10.16763 0.009421 0.000378 0.006173
8.84154 8.63923 10.53047 0.000817 -0.015341 -0.007790
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9.69302 10.08683 11.14600 0.004750 -0.005131 0.004951
3.28367 10.72827 11.11964 -0.002564 0.001142 -0.007171
3.64963 12.21718 12.04200 -0.003507 0.001989 0.002419
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7.65019 10.26216 11.09118 0.003299 0.000607 0.000685
5.30738 11.19239 11.40907 0.000028 0.003633 0.004828
-----------------------------------------------------------------------------------
total drift: 0.005630 -0.020010 -0.000954
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5473707703 eV
energy without entropy= -116.5593862538 energy(sigma->0) = -116.55137593
d Force = 0.3074604E-04[-0.534E-05, 0.668E-04] d Energy = 0.3031487E-04 0.431E-06
d Force =-0.1439879E+00[-0.144E+00,-0.144E+00] d Ewald =-0.1439879E+00 0.154E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 311( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.3401261E-04 (-0.1712009E-03)
number of electron 54.0000004 magnetization 0.0000000
augmentation part 2.4833051 magnetization -0.0000000
free energy = -0.116547404820E+03 energy without entropy= -0.116559419203E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 311( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1092265E-05 (-0.3013151E-05)
number of electron 54.0000004 magnetization 0.0000000
augmentation part 2.4833051 magnetization -0.0000000
free energy = -0.116547405912E+03 energy without entropy= -0.116559420432E+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)
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6 -59.5299 7 -41.8865 8 -42.0432 9 -42.0171 10 -41.8438
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16 -41.7981 17 -41.8033 18 -41.7985 19 -80.3267 20 -80.2528
21 -80.2511
E-fermi : -6.0685 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
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spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -24.7702 1.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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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
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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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 1138.46134 2171.58758 1312.71889 -47.30482 -215.00143 -228.75052
Hartree 1714.32095 2762.06393 2064.07496 -53.91349 -188.43775 -193.04948
E(xc) -215.75236 -215.44529 -215.61671 0.21976 -0.02436 0.02595
Local -3411.74097 -5501.21445 -3950.65346 100.30082 405.67083 420.64085
n-local -88.32684 -93.59333 -95.49430 -2.38834 -1.54735 -1.82130
augment 13.70066 15.27467 15.67537 0.61178 0.21271 0.41027
Kinetic 845.38645 857.27736 865.15009 2.41842 -0.90609 2.52296
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0066164 -3.1053820 -3.2010106 -0.0558789 -0.0334478 -0.0212559
in kB -0.4014277 -0.4146144 -0.4273822 -0.0074607 -0.0044658 -0.0028380
external PRESSURE = -0.4144748 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
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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
-----------------------------------------------------------------------------------------------
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0.455E+02 -.495E+02 -.575E+02 -.471E+02 0.527E+02 0.620E+02 0.159E+01 -.319E+01 -.440E+01 0.136E-05 -.714E-04 -.866E-04
0.432E+02 -.530E+02 0.461E+02 -.438E+02 0.561E+02 -.507E+02 0.541E+00 -.305E+01 0.464E+01 -.324E-03 -.585E-03 0.140E-03
0.816E+02 0.145E+03 0.207E+03 -.851E+02 -.144E+03 -.241E+03 0.351E+01 -.918E+00 0.341E+02 -.353E-03 -.844E-03 -.560E-02
-.146E+03 -.346E+02 -.207E+03 0.142E+03 0.458E+02 0.240E+03 0.413E+01 -.112E+02 -.328E+02 0.120E-02 -.131E-02 0.803E-02
0.257E+02 -.115E+03 -.229E+03 -.705E+01 0.119E+03 0.259E+03 -.186E+02 -.458E+01 -.297E+02 -.379E-03 -.163E-03 -.562E-03
-----------------------------------------------------------------------------------------------
0.697E+01 0.873E+01 0.248E+02 -.568E-13 -.568E-13 0.227E-12 -.697E+01 -.875E+01 -.248E+02 0.633E-02 -.398E-02 0.598E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23404 10.44145 10.27130 -0.002979 -0.006899 -0.011650
6.41354 11.40396 8.68862 -0.009346 -0.004937 -0.005490
6.92824 12.64163 8.62862 -0.004797 -0.005877 -0.021055
5.22512 7.93767 10.65270 -0.007884 0.005296 0.004416
8.85106 9.74181 10.52814 -0.007843 0.010708 0.001975
3.95900 11.59850 11.18752 0.009938 -0.012736 0.016371
6.07917 10.93682 7.75421 0.003901 0.002705 0.010385
7.02279 13.18935 7.68535 -0.002484 0.000458 0.005943
7.28019 13.16613 9.52206 0.007327 0.007882 0.015754
6.09530 7.28732 10.84135 0.000551 0.002885 0.002275
4.84639 8.30632 11.62138 0.003025 -0.004882 -0.010956
4.43796 7.34126 10.16784 0.010549 0.001752 0.006060
8.84136 8.63913 10.52992 -0.000060 -0.012843 -0.008374
9.00876 10.09328 9.49413 0.003176 0.005963 -0.006836
9.69295 10.08629 11.14616 0.003584 -0.004362 0.003796
3.28369 10.72842 11.11917 -0.003372 0.000509 -0.006827
3.64961 12.21705 12.04208 -0.004321 0.002366 0.003209
3.85847 12.19614 10.26578 0.000078 0.015038 -0.015877
5.57662 9.00822 9.77460 -0.002092 -0.007124 0.008381
7.65018 10.26219 11.09098 0.004745 0.000541 0.003427
5.30739 11.19239 11.40908 -0.001694 0.003557 0.005070
-----------------------------------------------------------------------------------
total drift: 0.005306 -0.019521 -0.000629
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5474059124 eV
energy without entropy= -116.5594204320 energy(sigma->0) = -116.55141075
d Force = 0.3406133E-04[ 0.264E-04, 0.418E-04] d Energy = 0.3514206E-04-0.108E-05
d Force =-0.3763764E-01[-0.376E-01,-0.377E-01] d Ewald =-0.3763764E-01 0.129E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000035 1 .order -0.000034 -0.000042 -0.000026
(g-gl).g = 0.250E-03 g.g = 0.252E-03 gl.gl = 0.207E-03
g(Force) = 0.252E-03 g(Stress)= 0.000E+00 ortho =-0.114E-04
gamma = 1.20845
trial = 0.17516
opt step = 0.47448 (harmonic = 0.47448) maximal distance =0.00124451
next E = -116.547427 (d E = -0.00006)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 312( 1) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2106551E-04 (-0.5067996E-03)
number of electron 54.0000004 magnetization 0.0000000
augmentation part 2.4832156 magnetization -0.0000000
free energy = -0.116547425886E+03 energy without entropy= -0.116559436668E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 312( 2) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2269479E-05 (-0.8779603E-05)
number of electron 54.0000004 magnetization 0.0000000
augmentation part 2.4832156 magnetization -0.0000000
free energy = -0.116547428155E+03 energy without entropy= -0.116559439392E+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 -93.7789 2 -58.4189 3 -58.8370 4 -59.5792 5 -59.5319
6 -59.5301 7 -41.8873 8 -42.0447 9 -42.0168 10 -41.8429
11 -41.8713 12 -41.8575 13 -41.7892 14 -41.8107 15 -41.7895
16 -41.7985 17 -41.8039 18 -41.7992 19 -80.3271 20 -80.2539
21 -80.2502
E-fermi : -6.0685 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 -25.4595 1.00000
2 -24.8030 1.00000
3 -24.7700 1.00000
4 -18.7720 1.00000
5 -17.1359 1.00000
6 -16.7101 1.00000
7 -16.4234 1.00000
8 -14.1572 1.00000
9 -12.9136 1.00000
10 -11.8474 1.00000
11 -11.5769 1.00000
12 -11.3771 1.00000
13 -10.8716 1.00000
14 -10.8257 1.00000
15 -10.6766 1.00000
16 -10.4895 1.00000
17 -10.4314 1.00000
18 -10.2277 1.00000
19 -9.6526 1.00000
20 -8.2934 1.00000
21 -7.7494 1.00000
22 -7.5410 1.00000
23 -6.8975 1.00000
24 -6.8053 1.00000
25 -6.6929 1.00005
26 -6.6088 1.00045
27 -6.2364 0.99950
28 -1.6183 -0.00000
29 -0.5460 0.00000
30 -0.1807 0.00000
31 -0.1578 0.00000
32 0.0468 0.00000
33 0.1013 0.00000
34 0.1043 0.00000
35 0.2359 0.00000
36 0.2949 0.00000
37 0.3029 0.00000
38 0.3651 0.00000
39 0.4509 0.00000
40 0.4575 0.00000
41 0.4643 0.00000
42 0.4778 0.00000
43 0.5037 0.00000
44 0.5175 0.00000
45 0.5560 0.00000
46 0.5941 0.00000
47 0.6531 0.00000
48 0.6734 0.00000
49 0.6904 0.00000
50 0.7091 0.00000
51 0.7466 0.00000
52 0.7940 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 -24.8030 1.00000
3 -24.7700 1.00000
4 -18.7720 1.00000
5 -17.1359 1.00000
6 -16.7101 1.00000
7 -16.4234 1.00000
8 -14.1572 1.00000
9 -12.9136 1.00000
10 -11.8474 1.00000
11 -11.5769 1.00000
12 -11.3771 1.00000
13 -10.8716 1.00000
14 -10.8257 1.00000
15 -10.6766 1.00000
16 -10.4895 1.00000
17 -10.4314 1.00000
18 -10.2277 1.00000
19 -9.6526 1.00000
20 -8.2934 1.00000
21 -7.7494 1.00000
22 -7.5410 1.00000
23 -6.8975 1.00000
24 -6.8053 1.00000
25 -6.6929 1.00005
26 -6.6088 1.00045
27 -6.2364 0.99950
28 -1.6183 -0.00000
29 -0.5460 0.00000
30 -0.1807 0.00000
31 -0.1578 0.00000
32 0.0468 0.00000
33 0.1012 0.00000
34 0.1043 0.00000
35 0.2359 0.00000
36 0.2949 0.00000
37 0.3029 0.00000
38 0.3651 0.00000
39 0.4509 0.00000
40 0.4575 0.00000
41 0.4642 0.00000
42 0.4778 0.00000
43 0.5037 0.00000
44 0.5175 0.00000
45 0.5560 0.00000
46 0.5941 0.00000
47 0.6530 0.00000
48 0.6734 0.00000
49 0.6904 0.00000
50 0.7091 0.00000
51 0.7465 0.00000
52 0.7939 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.163 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.163 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.581 -5.970 -0.681 1.217 -0.102 0.292 -0.514 0.045
-5.970 3.266 0.497 -0.897 0.074 -0.197 0.348 -0.031
-0.681 0.497 5.222 0.607 0.013 -1.637 -0.309 -0.007
1.217 -0.897 0.607 5.389 0.246 -0.309 -1.684 -0.121
-0.102 0.074 0.013 0.246 5.561 -0.007 -0.121 -1.791
0.292 -0.197 -1.637 -0.309 -0.007 0.537 0.135 0.002
-0.514 0.348 -0.309 -1.684 -0.121 0.135 0.548 0.051
0.045 -0.031 -0.007 -0.121 -1.791 0.002 0.051 0.603
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
------------------------ 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 1138.47288 2171.66695 1312.69214 -47.48307 -215.10962 -228.80167
Hartree 1714.31521 2762.19783 2064.00701 -54.01665 -188.50081 -193.10424
E(xc) -215.74975 -215.44273 -215.61399 0.21935 -0.02457 0.02579
Local -3411.74861 -5501.45913 -3950.54881 100.56078 405.83565 420.74459
n-local -88.31467 -93.57946 -95.48428 -2.38910 -1.54945 -1.81875
augment 13.70137 15.27550 15.67636 0.61230 0.21281 0.41002
Kinetic 845.36050 857.24784 865.12521 2.43152 -0.89508 2.52581
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0189335 -3.1490384 -3.2021998 -0.0648673 -0.0310753 -0.0184388
in kB -0.4030722 -0.4204432 -0.4275410 -0.0086607 -0.0041490 -0.0024618
external PRESSURE = -0.4170188 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
-----------------------------------------------------------------------------------------------
-.852E+01 -.332E+02 0.507E+02 0.854E+01 0.340E+02 -.529E+02 -.304E-01 -.866E+00 0.214E+01 0.319E-03 0.136E-03 0.178E-03
0.188E+02 -.453E+01 0.142E+03 -.195E+02 0.218E+01 -.140E+03 0.673E+00 0.237E+01 -.220E+01 0.968E-02 0.115E-01 -.362E-02
-.650E+02 -.184E+03 0.896E+02 0.652E+02 0.184E+03 -.897E+02 -.162E+00 -.430E+00 0.138E+00 -.332E-03 -.116E-01 -.736E-03
0.809E+02 0.214E+03 -.749E+02 -.826E+02 -.219E+03 0.787E+02 0.169E+01 0.506E+01 -.381E+01 -.286E-02 0.280E-03 -.484E-02
-.232E+03 0.710E+02 0.246E+02 0.237E+03 -.733E+02 -.270E+02 -.578E+01 0.234E+01 0.238E+01 0.358E-02 -.879E-03 0.490E-02
0.220E+03 -.981E+02 -.346E+02 -.226E+03 0.100E+03 0.338E+02 0.626E+01 -.207E+01 0.765E+00 -.101E-02 -.366E-02 0.236E-02
0.195E+02 0.183E+02 0.807E+02 -.212E+02 -.207E+02 -.855E+02 0.171E+01 0.240E+01 0.475E+01 0.134E-02 0.114E-02 0.381E-04
-.122E+02 -.495E+02 0.626E+02 0.126E+02 0.523E+02 -.675E+02 -.483E+00 -.282E+01 0.489E+01 0.390E-03 -.136E-02 0.512E-03
-.307E+02 -.617E+02 -.308E+02 0.326E+02 0.645E+02 0.355E+02 -.183E+01 -.273E+01 -.466E+01 -.274E-03 -.900E-03 -.999E-03
-.383E+02 0.726E+02 -.194E+02 0.427E+02 -.759E+02 0.204E+02 -.438E+01 0.331E+01 -.964E+00 -.961E-03 0.382E-04 -.131E-02
0.380E+02 0.190E+02 -.697E+02 -.400E+02 -.172E+02 0.746E+02 0.192E+01 -.181E+01 -.492E+01 -.105E-03 0.232E-03 -.103E-02
0.579E+02 0.629E+02 0.221E+02 -.619E+02 -.660E+02 -.246E+02 0.403E+01 0.307E+01 0.248E+01 -.300E-03 0.125E-02 -.754E-03
-.371E+02 0.755E+02 0.524E+00 0.371E+02 -.811E+02 -.525E+00 0.159E-01 0.557E+01 -.106E-01 0.711E-03 0.921E-03 0.199E-02
-.513E+02 -.860E+01 0.630E+02 0.521E+02 0.104E+02 -.682E+02 -.852E+00 -.178E+01 0.522E+01 0.799E-04 -.865E-03 0.103E-02
-.802E+02 -.122E+02 -.363E+02 0.845E+02 0.140E+02 0.395E+02 -.433E+01 -.177E+01 -.318E+01 -.474E-03 0.641E-03 -.908E-04
0.767E+02 0.338E+02 -.500E+01 -.801E+02 -.382E+02 0.465E+01 0.343E+01 0.436E+01 0.341E+00 -.673E-04 -.591E-03 0.123E-02
0.455E+02 -.495E+02 -.576E+02 -.471E+02 0.527E+02 0.620E+02 0.159E+01 -.319E+01 -.440E+01 -.202E-03 -.719E-04 0.341E-03
0.432E+02 -.531E+02 0.460E+02 -.437E+02 0.561E+02 -.507E+02 0.538E+00 -.305E+01 0.464E+01 -.741E-03 -.914E-03 -.336E-03
0.816E+02 0.145E+03 0.207E+03 -.851E+02 -.144E+03 -.241E+03 0.352E+01 -.916E+00 0.341E+02 -.263E-02 -.530E-02 -.115E-01
-.146E+03 -.347E+02 -.207E+03 0.142E+03 0.459E+02 0.240E+03 0.413E+01 -.112E+02 -.328E+02 0.371E-02 -.331E-02 0.189E-01
0.257E+02 -.115E+03 -.229E+03 -.708E+01 0.119E+03 0.259E+03 -.186E+02 -.458E+01 -.297E+02 -.561E-03 -.986E-03 0.144E-03
-----------------------------------------------------------------------------------------------
0.696E+01 0.875E+01 0.248E+02 0.142E-13 0.568E-13 0.000E+00 -.696E+01 -.875E+01 -.248E+02 0.928E-02 -.143E-01 0.638E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23402 10.44132 10.27133 -0.007360 -0.002576 -0.009766
6.41315 11.40357 8.68879 0.007587 0.034440 -0.009935
6.92816 12.64193 8.62859 -0.018401 -0.043011 -0.012292
5.22536 7.93770 10.65300 -0.008197 -0.000336 0.006222
8.85083 9.74184 10.52783 0.000063 0.005764 -0.000172
3.95893 11.59870 11.18741 0.016493 -0.013432 0.015444
6.07900 10.93669 7.75430 0.001924 0.001126 0.007844
7.02258 13.18951 7.68533 -0.002168 0.001686 0.004650
7.28035 13.16598 9.52232 0.005908 0.008087 0.011923
6.09578 7.28744 10.84180 -0.003078 0.006524 0.002570
4.84605 8.30628 11.62158 0.005621 -0.005259 -0.012677
4.43843 7.34079 10.16819 0.011668 0.003425 0.005414
8.84106 8.63897 10.52899 -0.001598 -0.007445 -0.009595
9.00893 10.09407 9.49398 0.003132 0.003714 -0.002453
9.69283 10.08537 11.14643 0.001380 -0.003270 0.001542
3.28371 10.72866 11.11836 -0.004413 0.000039 -0.006395
3.64958 12.21683 12.04222 -0.005452 0.002813 0.003777
3.85887 12.19682 10.26594 -0.000638 0.014807 -0.015540
5.57663 9.00822 9.77485 -0.004384 -0.011572 0.006435
7.65016 10.26225 11.09064 0.006155 0.000736 0.008493
5.30740 11.19239 11.40909 -0.004242 0.003740 0.004511
-----------------------------------------------------------------------------------
total drift: 0.004660 -0.020538 -0.000377
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5474281551 eV
energy without entropy= -116.5594393915 energy(sigma->0) = -116.55143190
d Force = 0.2270332E-04[ 0.376E-06, 0.450E-04] d Energy = 0.2224272E-04 0.461E-06
d Force =-0.6416365E-01[-0.641E-01,-0.643E-01] d Ewald =-0.6416365E-01 0.681E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 313( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4761770E-04 (-0.2047234E-03)
number of electron 54.0000004 magnetization 0.0000000
augmentation part 2.4832224 magnetization -0.0000000
free energy = -0.116547473503E+03 energy without entropy= -0.116559488530E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 313( 2) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1441439E-05 (-0.3833249E-05)
number of electron 54.0000004 magnetization 0.0000000
augmentation part 2.4832224 magnetization -0.0000000
free energy = -0.116547474945E+03 energy without entropy= -0.116559489953E+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 -93.7784 2 -58.4215 3 -58.8391 4 -59.5807 5 -59.5323
6 -59.5293 7 -41.8876 8 -42.0446 9 -42.0113 10 -41.8418
11 -41.8727 12 -41.8588 13 -41.7869 14 -41.8094 15 -41.7892
16 -41.7986 17 -41.8035 18 -41.7947 19 -80.3280 20 -80.2534
21 -80.2504
E-fermi : -6.0685 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 -25.4603 1.00000
2 -24.8042 1.00000
3 -24.7707 1.00000
4 -18.7745 1.00000
5 -17.1353 1.00000
6 -16.7106 1.00000
7 -16.4220 1.00000
8 -14.1563 1.00000
9 -12.9136 1.00000
10 -11.8482 1.00000
11 -11.5769 1.00000
12 -11.3771 1.00000
13 -10.8718 1.00000
14 -10.8265 1.00000
15 -10.6765 1.00000
16 -10.4892 1.00000
17 -10.4314 1.00000
18 -10.2278 1.00000
19 -9.6535 1.00000
20 -8.2925 1.00000
21 -7.7493 1.00000
22 -7.5409 1.00000
23 -6.8987 1.00000
24 -6.8051 1.00000
25 -6.6929 1.00005
26 -6.6083 1.00045
27 -6.2364 0.99950
28 -1.6177 -0.00000
29 -0.5458 0.00000
30 -0.1805 0.00000
31 -0.1577 0.00000
32 0.0462 0.00000
33 0.1016 0.00000
34 0.1043 0.00000
35 0.2357 0.00000
36 0.2939 0.00000
37 0.3018 0.00000
38 0.3646 0.00000
39 0.4519 0.00000
40 0.4568 0.00000
41 0.4640 0.00000
42 0.4772 0.00000
43 0.5033 0.00000
44 0.5171 0.00000
45 0.5536 0.00000
46 0.5931 0.00000
47 0.6518 0.00000
48 0.6723 0.00000
49 0.6897 0.00000
50 0.7079 0.00000
51 0.7456 0.00000
52 0.7929 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 -24.8042 1.00000
3 -24.7707 1.00000
4 -18.7745 1.00000
5 -17.1353 1.00000
6 -16.7106 1.00000
7 -16.4220 1.00000
8 -14.1563 1.00000
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51 0.7456 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
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.163 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.163 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
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total augmentation occupancy for first ion, spin component: 1
11.574 -5.967 -0.682 1.216 -0.103 0.292 -0.513 0.046
-5.967 3.264 0.498 -0.896 0.075 -0.197 0.347 -0.031
-0.682 0.498 5.221 0.607 0.015 -1.636 -0.309 -0.007
1.216 -0.896 0.607 5.386 0.245 -0.309 -1.683 -0.121
-0.103 0.075 0.015 0.245 5.558 -0.007 -0.121 -1.790
0.292 -0.197 -1.636 -0.309 -0.007 0.537 0.135 0.002
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0.046 -0.031 -0.007 -0.121 -1.790 0.002 0.051 0.603
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
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0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
------------------------ 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 1138.47996 2171.79318 1312.63125 -47.51363 -215.19266 -228.88587
Hartree 1714.29523 2762.27814 2064.00965 -54.05594 -188.56177 -193.15664
E(xc) -215.74826 -215.44150 -215.61266 0.21914 -0.02467 0.02567
Local -3411.72498 -5501.66204 -3950.50492 100.63067 405.97933 420.87335
n-local -88.31988 -93.57662 -95.48661 -2.38632 -1.55050 -1.81766
augment 13.70157 15.27530 15.67675 0.61214 0.21280 0.41017
Kinetic 845.36441 857.23698 865.13156 2.42832 -0.89087 2.53008
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0078101 -3.1524126 -3.2108419 -0.0656356 -0.0283391 -0.0209044
in kB -0.4015871 -0.4208937 -0.4286948 -0.0087633 -0.0037837 -0.0027910
external PRESSURE = -0.4170585 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 -.332E+02 0.507E+02 0.853E+01 0.340E+02 -.529E+02 -.311E-01 -.860E+00 0.214E+01 0.468E-03 -.154E-02 0.421E-03
0.188E+02 -.450E+01 0.142E+03 -.195E+02 0.216E+01 -.140E+03 0.674E+00 0.237E+01 -.221E+01 0.315E-02 -.361E-02 0.130E-02
-.651E+02 -.184E+03 0.896E+02 0.652E+02 0.184E+03 -.897E+02 -.159E+00 -.425E+00 0.145E+00 0.524E-02 0.345E-02 0.248E-02
0.809E+02 0.214E+03 -.749E+02 -.826E+02 -.219E+03 0.787E+02 0.169E+01 0.506E+01 -.382E+01 -.709E-03 0.134E-02 -.488E-02
-.232E+03 0.710E+02 0.246E+02 0.237E+03 -.733E+02 -.270E+02 -.578E+01 0.233E+01 0.238E+01 0.216E-03 -.734E-03 0.356E-02
0.220E+03 -.981E+02 -.346E+02 -.226E+03 0.100E+03 0.338E+02 0.625E+01 -.207E+01 0.760E+00 -.149E-02 -.180E-02 -.849E-03
0.195E+02 0.183E+02 0.807E+02 -.212E+02 -.207E+02 -.855E+02 0.171E+01 0.240E+01 0.475E+01 0.293E-03 -.787E-03 -.618E-03
-.122E+02 -.495E+02 0.626E+02 0.126E+02 0.523E+02 -.675E+02 -.483E+00 -.282E+01 0.489E+01 0.762E-03 0.163E-03 0.883E-04
-.307E+02 -.617E+02 -.308E+02 0.326E+02 0.644E+02 0.354E+02 -.183E+01 -.273E+01 -.466E+01 -.115E-04 -.730E-04 -.851E-03
-.383E+02 0.726E+02 -.194E+02 0.427E+02 -.759E+02 0.204E+02 -.438E+01 0.331E+01 -.964E+00 -.446E-04 -.303E-03 -.106E-02
0.381E+02 0.190E+02 -.697E+02 -.400E+02 -.172E+02 0.746E+02 0.193E+01 -.182E+01 -.492E+01 -.275E-03 0.773E-03 0.526E-04
0.579E+02 0.629E+02 0.221E+02 -.619E+02 -.660E+02 -.246E+02 0.403E+01 0.307E+01 0.248E+01 -.895E-03 0.538E-03 -.121E-02
-.371E+02 0.755E+02 0.555E+00 0.371E+02 -.811E+02 -.559E+00 0.159E-01 0.556E+01 -.825E-02 0.291E-03 0.964E-03 0.159E-02
-.513E+02 -.863E+01 0.630E+02 0.522E+02 0.104E+02 -.682E+02 -.853E+00 -.178E+01 0.521E+01 -.350E-03 -.770E-03 0.815E-03
-.802E+02 -.122E+02 -.364E+02 0.845E+02 0.140E+02 0.395E+02 -.433E+01 -.176E+01 -.318E+01 -.529E-03 0.556E-03 -.638E-04
0.767E+02 0.338E+02 -.496E+01 -.801E+02 -.382E+02 0.461E+01 0.343E+01 0.436E+01 0.344E+00 0.352E-03 -.893E-04 0.764E-03
0.455E+02 -.495E+02 -.576E+02 -.471E+02 0.527E+02 0.620E+02 0.159E+01 -.319E+01 -.440E+01 0.104E-04 -.264E-03 -.358E-03
0.432E+02 -.531E+02 0.460E+02 -.437E+02 0.561E+02 -.507E+02 0.537E+00 -.305E+01 0.464E+01 -.468E-03 -.146E-02 0.502E-03
0.816E+02 0.145E+03 0.207E+03 -.852E+02 -.144E+03 -.241E+03 0.352E+01 -.914E+00 0.341E+02 0.177E-02 0.700E-02 -.125E-01
-.146E+03 -.347E+02 -.207E+03 0.142E+03 0.459E+02 0.240E+03 0.413E+01 -.112E+02 -.328E+02 -.412E-02 -.210E-02 0.763E-02
0.257E+02 -.115E+03 -.229E+03 -.704E+01 0.119E+03 0.259E+03 -.186E+02 -.458E+01 -.297E+02 0.334E-02 -.480E-02 -.364E-02
-----------------------------------------------------------------------------------------------
0.696E+01 0.873E+01 0.248E+02 0.000E+00 0.142E-13 0.568E-13 -.696E+01 -.875E+01 -.248E+02 0.701E-02 -.356E-02 -.688E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23395 10.44122 10.27127 -0.007208 0.001868 -0.006094
6.41297 11.40361 8.68881 0.005942 0.026827 -0.009819
6.92796 12.64175 8.62848 -0.009278 -0.026994 0.001050
5.22543 7.93772 10.65323 -0.003182 -0.004923 0.004917
8.85069 9.74191 10.52764 0.005295 -0.001215 -0.002232
3.95902 11.59871 11.18747 0.013046 -0.005027 0.005542
6.07892 10.93662 7.75442 0.000796 0.000870 0.006559
7.02244 13.18962 7.68535 -0.002636 -0.000381 0.005171
7.28050 13.16595 9.52258 0.000344 0.000493 -0.000833
6.09605 7.28756 10.84210 -0.005902 0.008660 0.003079
4.84588 8.30621 11.62160 0.005052 -0.004018 -0.009499
4.43882 7.34053 10.16846 0.009935 0.002591 0.004142
8.84085 8.63880 10.52833 -0.002478 -0.000906 -0.010318
9.00906 10.09459 9.49387 0.003049 0.002545 0.000925
9.69276 10.08477 11.14661 -0.000019 -0.003052 0.000055
3.28369 10.72882 11.11781 -0.004304 -0.000522 -0.005693
3.64951 12.21672 12.04235 -0.005528 0.001843 0.003897
3.85911 12.19737 10.26591 -0.000190 0.009671 -0.007405
5.57661 9.00812 9.77507 -0.005125 -0.011047 0.003582
7.65020 10.26230 11.09049 0.002578 0.001699 0.009667
5.30737 11.19243 11.40914 -0.000187 0.001019 0.003308
-----------------------------------------------------------------------------------
total drift: 0.005617 -0.019723 -0.001099
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5474749448 eV
energy without entropy= -116.5594899528 energy(sigma->0) = -116.55147995
d Force = 0.4545912E-04[ 0.354E-04, 0.555E-04] d Energy = 0.4678966E-04-0.133E-05
d Force =-0.7241797E-01[-0.724E-01,-0.725E-01] d Ewald =-0.7241797E-01 0.204E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000047 1 .order -0.000045 -0.000056 -0.000035
(g-gl).g = 0.269E-03 g.g = 0.318E-03 gl.gl = 0.252E-03
g(Force) = 0.318E-03 g(Stress)= 0.000E+00 ortho = 0.126E-05
gamma = 1.06527
trial = 0.17404
opt step = 0.47925 (harmonic = 0.47925) maximal distance =0.00151338
next E = -116.547505 (d E = -0.00008)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 314( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2871510E-04 (-0.6252623E-03)
number of electron 54.0000004 magnetization 0.0000000
augmentation part 2.4832691 magnetization -0.0000000
free energy = -0.116547502218E+03 energy without entropy= -0.116559525311E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 314( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.4309157E-05 (-0.1070397E-04)
number of electron 54.0000004 magnetization 0.0000000
augmentation part 2.4833107 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5859
1.5859
free energy = -0.116547506528E+03 energy without entropy= -0.116559528879E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 314( 3) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5942966E-06 (-0.5925401E-06)
number of electron 54.0000004 magnetization 0.0000000
augmentation part 2.4833107 magnetization -0.0000000
free energy = -0.116547507122E+03 energy without entropy= -0.116559529588E+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 -93.7799 2 -58.4198 3 -58.8405 4 -59.5801 5 -59.5338
6 -59.5304 7 -41.8883 8 -42.0449 9 -42.0044 10 -41.8400
11 -41.8744 12 -41.8605 13 -41.7832 14 -41.8071 15 -41.7884
16 -41.7986 17 -41.8026 18 -41.7883 19 -80.3298 20 -80.2544
21 -80.2505
E-fermi : -6.0689 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 -25.4622 1.00000
2 -24.8068 1.00000
3 -24.7723 1.00000
4 -18.7757 1.00000
5 -17.1348 1.00000
6 -16.7110 1.00000
7 -16.4202 1.00000
8 -14.1552 1.00000
9 -12.9139 1.00000
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12 -11.3768 1.00000
13 -10.8720 1.00000
14 -10.8275 1.00000
15 -10.6768 1.00000
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17 -10.4316 1.00000
18 -10.2284 1.00000
19 -9.6538 1.00000
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22 -7.5408 1.00000
23 -6.8995 1.00000
24 -6.8051 1.00000
25 -6.6932 1.00005
26 -6.6078 1.00046
27 -6.2368 0.99949
28 -1.6164 -0.00000
29 -0.5452 0.00000
30 -0.1790 0.00000
31 -0.1572 0.00000
32 0.0447 0.00000
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34 0.1049 0.00000
35 0.2355 0.00000
36 0.2892 0.00000
37 0.2989 0.00000
38 0.3639 0.00000
39 0.4532 0.00000
40 0.4551 0.00000
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50 0.7037 0.00000
51 0.7429 0.00000
52 0.7902 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4622 1.00000
2 -24.8068 1.00000
3 -24.7723 1.00000
4 -18.7757 1.00000
5 -17.1348 1.00000
6 -16.7110 1.00000
7 -16.4202 1.00000
8 -14.1551 1.00000
9 -12.9139 1.00000
10 -11.8497 1.00000
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19 -9.6538 1.00000
20 -8.2913 1.00000
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22 -7.5408 1.00000
23 -6.8995 1.00000
24 -6.8051 1.00000
25 -6.6932 1.00005
26 -6.6078 1.00046
27 -6.2368 0.99949
28 -1.6164 -0.00000
29 -0.5452 0.00000
30 -0.1790 0.00000
31 -0.1572 0.00000
32 0.0447 0.00000
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34 0.1049 0.00000
35 0.2355 0.00000
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48 0.6688 0.00000
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50 0.7037 0.00000
51 0.7429 0.00000
52 0.7902 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
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0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
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0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
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-0.007 -0.010 8.122 0.004 -0.000 15.163 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.574 -5.966 -0.683 1.215 -0.104 0.293 -0.513 0.046
-5.966 3.264 0.499 -0.896 0.076 -0.198 0.347 -0.031
-0.683 0.499 5.222 0.608 0.016 -1.637 -0.309 -0.008
1.215 -0.896 0.608 5.385 0.246 -0.309 -1.682 -0.121
-0.104 0.076 0.016 0.246 5.556 -0.008 -0.121 -1.790
0.293 -0.198 -1.637 -0.309 -0.008 0.537 0.135 0.002
-0.513 0.347 -0.309 -1.682 -0.121 0.135 0.547 0.051
0.046 -0.031 -0.008 -0.121 -1.790 0.002 0.051 0.603
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
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0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000
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0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000
------------------------ 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 1138.49205 2172.01448 1312.52458 -47.56734 -215.33836 -229.03362
Hartree 1714.26581 2762.40947 2064.00271 -54.13189 -188.65680 -193.24389
E(xc) -215.74612 -215.43973 -215.61099 0.21884 -0.02478 0.02551
Local -3411.69656 -5502.00329 -3950.42181 100.76730 406.21730 421.09335
n-local -88.32290 -93.56651 -95.48139 -2.38238 -1.55372 -1.81583
augment 13.70176 15.27500 15.67712 0.61196 0.21275 0.41041
Kinetic 845.35962 857.21535 865.12625 2.42780 -0.88450 2.53611
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0021840 -3.1510730 -3.2393677 -0.0557165 -0.0281080 -0.0279710
in kB -0.4008359 -0.4207148 -0.4325035 -0.0074390 -0.0037528 -0.0037345
external PRESSURE = -0.4180181 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
-----------------------------------------------------------------------------------------------
-.848E+01 -.332E+02 0.507E+02 0.850E+01 0.340E+02 -.529E+02 -.314E-01 -.853E+00 0.214E+01 -.118E-03 -.104E-02 -.124E-02
0.189E+02 -.447E+01 0.142E+03 -.196E+02 0.212E+01 -.140E+03 0.672E+00 0.236E+01 -.221E+01 -.486E-03 -.419E-02 0.510E-03
-.651E+02 -.184E+03 0.896E+02 0.652E+02 0.184E+03 -.897E+02 -.152E+00 -.411E+00 0.159E+00 0.270E-04 -.216E-02 0.568E-03
0.809E+02 0.214E+03 -.750E+02 -.826E+02 -.219E+03 0.788E+02 0.169E+01 0.506E+01 -.382E+01 -.314E-03 0.169E-02 -.300E-02
-.232E+03 0.710E+02 0.247E+02 0.237E+03 -.734E+02 -.271E+02 -.578E+01 0.233E+01 0.239E+01 -.114E-02 0.461E-04 0.152E-02
0.220E+03 -.981E+02 -.346E+02 -.226E+03 0.100E+03 0.338E+02 0.625E+01 -.206E+01 0.750E+00 0.117E-03 -.169E-02 -.366E-03
0.195E+02 0.183E+02 0.807E+02 -.212E+02 -.207E+02 -.855E+02 0.171E+01 0.240E+01 0.475E+01 0.226E-03 -.140E-03 0.537E-03
-.122E+02 -.495E+02 0.626E+02 0.126E+02 0.524E+02 -.675E+02 -.484E+00 -.283E+01 0.489E+01 0.930E-04 -.150E-03 -.447E-03
-.307E+02 -.617E+02 -.307E+02 0.326E+02 0.644E+02 0.354E+02 -.183E+01 -.272E+01 -.465E+01 -.141E-03 -.238E-03 -.130E-03
-.384E+02 0.726E+02 -.194E+02 0.427E+02 -.759E+02 0.204E+02 -.438E+01 0.330E+01 -.963E+00 -.253E-03 0.763E-04 -.625E-03
0.381E+02 0.190E+02 -.697E+02 -.400E+02 -.172E+02 0.747E+02 0.193E+01 -.182E+01 -.492E+01 -.431E-04 0.383E-03 -.240E-03
0.579E+02 0.630E+02 0.221E+02 -.619E+02 -.660E+02 -.246E+02 0.403E+01 0.307E+01 0.248E+01 -.287E-03 0.501E-03 -.556E-03
-.371E+02 0.755E+02 0.610E+00 0.371E+02 -.811E+02 -.618E+00 0.159E-01 0.556E+01 -.421E-02 -.625E-04 0.270E-03 0.741E-03
-.513E+02 -.867E+01 0.630E+02 0.522E+02 0.105E+02 -.682E+02 -.855E+00 -.178E+01 0.521E+01 -.431E-03 -.314E-03 0.929E-04
-.802E+02 -.121E+02 -.364E+02 0.845E+02 0.139E+02 0.396E+02 -.433E+01 -.176E+01 -.318E+01 -.228E-03 0.389E-03 0.901E-04
0.767E+02 0.338E+02 -.490E+01 -.801E+02 -.381E+02 0.454E+01 0.343E+01 0.435E+01 0.350E+00 0.213E-03 -.414E-03 0.340E-03
0.455E+02 -.495E+02 -.576E+02 -.471E+02 0.526E+02 0.620E+02 0.160E+01 -.319E+01 -.440E+01 0.885E-04 -.134E-03 0.219E-04
0.432E+02 -.531E+02 0.460E+02 -.437E+02 0.562E+02 -.506E+02 0.534E+00 -.304E+01 0.463E+01 -.542E-04 -.832E-03 -.197E-04
0.817E+02 0.145E+03 0.207E+03 -.852E+02 -.144E+03 -.241E+03 0.352E+01 -.904E+00 0.341E+02 0.387E-03 0.316E-02 -.589E-02
-.146E+03 -.348E+02 -.207E+03 0.142E+03 0.460E+02 0.240E+03 0.414E+01 -.112E+02 -.328E+02 -.363E-02 -.928E-03 0.242E-02
0.256E+02 -.115E+03 -.229E+03 -.695E+01 0.119E+03 0.259E+03 -.186E+02 -.458E+01 -.297E+02 0.279E-02 -.368E-02 -.206E-02
-----------------------------------------------------------------------------------------------
0.696E+01 0.872E+01 0.248E+02 -.426E-13 -.284E-13 0.114E-12 -.695E+01 -.873E+01 -.248E+02 -.325E-02 -.940E-02 -.773E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23382 10.44105 10.27116 -0.006883 0.009297 -0.000264
6.41266 11.40370 8.68884 -0.000115 0.009316 -0.008783
6.92760 12.64144 8.62827 0.008420 0.005988 0.025178
5.22557 7.93775 10.65365 0.005759 -0.013611 0.003684
8.85044 9.74203 10.52731 0.014317 -0.013865 -0.006585
3.95919 11.59873 11.18758 0.007302 0.009780 -0.012078
6.07876 10.93650 7.75462 -0.001621 -0.000665 0.002650
7.02219 13.18982 7.68539 -0.003212 -0.002908 0.005844
7.28077 13.16590 9.52305 -0.009085 -0.012197 -0.023118
6.09652 7.28778 10.84262 -0.009888 0.012009 0.004255
4.84559 8.30609 11.62164 0.003823 -0.001347 -0.002834
4.43951 7.34007 10.16892 0.006169 0.000453 0.001376
8.84050 8.63851 10.52717 -0.003999 0.010820 -0.011697
9.00929 10.09549 9.49366 0.002781 0.000678 0.006829
9.69265 10.08372 11.14692 -0.002309 -0.002543 -0.002502
3.28365 10.72908 11.11685 -0.003820 -0.001008 -0.004504
3.64939 12.21651 12.04256 -0.005513 0.000055 0.003607
3.85954 12.19834 10.26586 0.000895 0.000226 0.007758
5.57657 9.00795 9.77544 -0.005732 -0.009527 -0.000428
7.65027 10.26237 11.09025 -0.003672 0.003221 0.010135
5.30731 11.19249 11.40922 0.006384 -0.004173 0.001476
-----------------------------------------------------------------------------------
total drift: 0.005273 -0.020224 -0.001875
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5475071219 eV
energy without entropy= -116.5595295879 energy(sigma->0) = -116.55151461
d Force = 0.3093929E-04[-0.158E-06, 0.620E-04] d Energy = 0.3217711E-04-0.124E-05
d Force =-0.1267399E+00[-0.127E+00,-0.127E+00] d Ewald =-0.1267399E+00-0.745E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 315( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3675486E-04 (-0.2188300E-03)
number of electron 54.0000003 magnetization 0.0000000
augmentation part 2.4833362 magnetization -0.0000000
free energy = -0.116547543282E+03 energy without entropy= -0.116559567628E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 315( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1886391E-05 (-0.3642046E-05)
number of electron 54.0000003 magnetization 0.0000000
augmentation part 2.4833362 magnetization -0.0000000
free energy = -0.116547545169E+03 energy without entropy= -0.116559567685E+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 -93.7801 2 -58.4213 3 -58.8405 4 -59.5811 5 -59.5335
6 -59.5298 7 -41.8902 8 -42.0426 9 -42.0064 10 -41.8428
11 -41.8760 12 -41.8620 13 -41.7843 14 -41.8077 15 -41.7884
16 -41.7964 17 -41.8009 18 -41.7876 19 -80.3296 20 -80.2527
21 -80.2517
E-fermi : -6.0690 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 -25.4619 1.00000
2 -24.8063 1.00000
3 -24.7722 1.00000
4 -18.7775 1.00000
5 -17.1347 1.00000
6 -16.7120 1.00000
7 -16.4196 1.00000
8 -14.1557 1.00000
9 -12.9141 1.00000
10 -11.8499 1.00000
11 -11.5772 1.00000
12 -11.3771 1.00000
13 -10.8725 1.00000
14 -10.8280 1.00000
15 -10.6761 1.00000
16 -10.4892 1.00000
17 -10.4318 1.00000
18 -10.2277 1.00000
19 -9.6562 1.00000
20 -8.2911 1.00000
21 -7.7492 1.00000
22 -7.5411 1.00000
23 -6.9004 1.00000
24 -6.8050 1.00000
25 -6.6933 1.00005
26 -6.6079 1.00046
27 -6.2369 0.99949
28 -1.6160 -0.00000
29 -0.5449 0.00000
30 -0.1780 0.00000
31 -0.1566 0.00000
32 0.0451 0.00000
33 0.1023 0.00000
34 0.1057 0.00000
35 0.2362 0.00000
36 0.2883 0.00000
37 0.2993 0.00000
38 0.3645 0.00000
39 0.4534 0.00000
40 0.4562 0.00000
41 0.4636 0.00000
42 0.4746 0.00000
43 0.5022 0.00000
44 0.5164 0.00000
45 0.5456 0.00000
46 0.5889 0.00000
47 0.6475 0.00000
48 0.6692 0.00000
49 0.6861 0.00000
50 0.7041 0.00000
51 0.7424 0.00000
52 0.7902 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4619 1.00000
2 -24.8063 1.00000
3 -24.7722 1.00000
4 -18.7775 1.00000
5 -17.1347 1.00000
6 -16.7120 1.00000
7 -16.4196 1.00000
8 -14.1557 1.00000
9 -12.9141 1.00000
10 -11.8499 1.00000
11 -11.5772 1.00000
12 -11.3771 1.00000
13 -10.8725 1.00000
14 -10.8280 1.00000
15 -10.6761 1.00000
16 -10.4892 1.00000
17 -10.4318 1.00000
18 -10.2277 1.00000
19 -9.6562 1.00000
20 -8.2911 1.00000
21 -7.7492 1.00000
22 -7.5411 1.00000
23 -6.9004 1.00000
24 -6.8050 1.00000
25 -6.6933 1.00005
26 -6.6079 1.00046
27 -6.2369 0.99949
28 -1.6160 -0.00000
29 -0.5449 0.00000
30 -0.1780 0.00000
31 -0.1566 0.00000
32 0.0451 0.00000
33 0.1023 0.00000
34 0.1057 0.00000
35 0.2362 0.00000
36 0.2883 0.00000
37 0.2993 0.00000
38 0.3645 0.00000
39 0.4534 0.00000
40 0.4562 0.00000
41 0.4636 0.00000
42 0.4746 0.00000
43 0.5022 0.00000
44 0.5164 0.00000
45 0.5456 0.00000
46 0.5889 0.00000
47 0.6475 0.00000
48 0.6692 0.00000
49 0.6861 0.00000
50 0.7041 0.00000
51 0.7424 0.00000
52 0.7902 0.00000
--------------------------------------------------------------------------------------------------------
soft 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
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.163 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.000 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.000 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.163 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.568 -5.963 -0.681 1.217 -0.105 0.292 -0.514 0.046
-5.963 3.262 0.497 -0.897 0.076 -0.197 0.348 -0.031
-0.681 0.497 5.221 0.607 0.016 -1.636 -0.309 -0.008
1.217 -0.897 0.607 5.383 0.245 -0.309 -1.681 -0.120
-0.105 0.076 0.016 0.245 5.554 -0.008 -0.120 -1.789
0.292 -0.197 -1.636 -0.309 -0.008 0.537 0.135 0.002
-0.514 0.348 -0.309 -1.681 -0.120 0.135 0.547 0.051
0.046 -0.031 -0.008 -0.120 -1.789 0.002 0.051 0.603
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000
------------------------ 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 1138.35073 2172.18637 1312.50219 -47.61511 -215.37907 -229.04410
Hartree 1714.18808 2762.52461 2063.99114 -54.17225 -188.70157 -193.26445
E(xc) -215.74662 -215.43998 -215.61146 0.21886 -0.02478 0.02575
Local -3411.48277 -5502.27800 -3950.38990 100.85498 406.30961 421.13111
n-local -88.32942 -93.56866 -95.48152 -2.38395 -1.55369 -1.81888
augment 13.70180 15.27382 15.67576 0.61227 0.21265 0.41032
Kinetic 845.37847 857.21640 865.13454 2.43117 -0.88861 2.53203
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9955850 -3.1412938 -3.2350961 -0.0540257 -0.0254584 -0.0282237
in kB -0.3999549 -0.4194091 -0.4319331 -0.0072132 -0.0033991 -0.0037683
external PRESSURE = -0.4170990 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
-----------------------------------------------------------------------------------------------
-.847E+01 -.331E+02 0.508E+02 0.850E+01 0.340E+02 -.529E+02 -.290E-01 -.858E+00 0.214E+01 0.330E-03 -.119E-02 -.116E-02
0.189E+02 -.444E+01 0.142E+03 -.196E+02 0.209E+01 -.140E+03 0.671E+00 0.236E+01 -.220E+01 0.194E-02 -.387E-02 -.286E-04
-.651E+02 -.184E+03 0.896E+02 0.653E+02 0.184E+03 -.897E+02 -.153E+00 -.409E+00 0.154E+00 0.270E-02 0.193E-02 -.375E-02
0.809E+02 0.214E+03 -.750E+02 -.826E+02 -.219E+03 0.788E+02 0.169E+01 0.506E+01 -.383E+01 -.202E-02 0.292E-02 -.396E-02
-.232E+03 0.710E+02 0.247E+02 0.237E+03 -.734E+02 -.271E+02 -.577E+01 0.233E+01 0.239E+01 -.187E-02 0.179E-02 0.323E-02
0.220E+03 -.981E+02 -.346E+02 -.226E+03 0.100E+03 0.338E+02 0.625E+01 -.206E+01 0.752E+00 -.225E-02 -.235E-02 0.141E-02
0.195E+02 0.183E+02 0.807E+02 -.212E+02 -.207E+02 -.855E+02 0.171E+01 0.240E+01 0.475E+01 0.284E-03 -.579E-03 -.441E-03
-.121E+02 -.495E+02 0.626E+02 0.126E+02 0.524E+02 -.675E+02 -.483E+00 -.282E+01 0.488E+01 0.413E-03 -.163E-03 -.163E-03
-.307E+02 -.617E+02 -.307E+02 0.326E+02 0.644E+02 0.354E+02 -.183E+01 -.272E+01 -.465E+01 0.289E-03 0.558E-03 -.520E-04
-.384E+02 0.726E+02 -.194E+02 0.428E+02 -.759E+02 0.204E+02 -.438E+01 0.330E+01 -.964E+00 0.860E-03 -.847E-03 -.692E-03
0.381E+02 0.190E+02 -.697E+02 -.400E+02 -.172E+02 0.747E+02 0.193E+01 -.182E+01 -.492E+01 -.627E-03 0.929E-03 0.499E-03
0.579E+02 0.630E+02 0.221E+02 -.619E+02 -.661E+02 -.246E+02 0.403E+01 0.308E+01 0.249E+01 -.128E-02 0.158E-03 -.121E-02
-.371E+02 0.755E+02 0.644E+00 0.371E+02 -.811E+02 -.656E+00 0.172E-01 0.556E+01 -.186E-02 0.160E-03 -.775E-04 0.117E-02
-.513E+02 -.870E+01 0.630E+02 0.522E+02 0.105E+02 -.682E+02 -.856E+00 -.178E+01 0.521E+01 -.321E-03 -.126E-03 -.655E-04
-.802E+02 -.121E+02 -.364E+02 0.845E+02 0.139E+02 0.396E+02 -.433E+01 -.175E+01 -.319E+01 -.949E-04 0.665E-03 0.209E-03
0.767E+02 0.338E+02 -.487E+01 -.801E+02 -.381E+02 0.451E+01 0.343E+01 0.435E+01 0.352E+00 0.490E-03 0.365E-03 0.761E-03
0.455E+02 -.494E+02 -.576E+02 -.471E+02 0.526E+02 0.620E+02 0.160E+01 -.318E+01 -.440E+01 0.114E-03 -.639E-03 -.527E-03
0.431E+02 -.531E+02 0.460E+02 -.437E+02 0.562E+02 -.506E+02 0.534E+00 -.305E+01 0.462E+01 -.406E-03 -.104E-02 0.299E-03
0.817E+02 0.145E+03 0.207E+03 -.852E+02 -.144E+03 -.241E+03 0.352E+01 -.904E+00 0.341E+02 0.472E-02 0.126E-01 -.942E-02
-.146E+03 -.348E+02 -.207E+03 0.142E+03 0.460E+02 0.240E+03 0.413E+01 -.112E+02 -.328E+02 0.151E-03 -.369E-02 -.264E-02
0.256E+02 -.115E+03 -.229E+03 -.695E+01 0.119E+03 0.259E+03 -.186E+02 -.457E+01 -.297E+02 -.382E-02 0.151E-02 -.185E-02
-----------------------------------------------------------------------------------------------
0.697E+01 0.871E+01 0.248E+02 -.284E-13 -.711E-13 -.171E-12 -.697E+01 -.874E+01 -.248E+02 -.247E-03 0.883E-02 -.184E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23368 10.44106 10.27109 -0.002460 0.006853 0.000143
6.41250 11.40385 8.68876 -0.003161 -0.002737 -0.001253
6.92751 12.64134 8.62845 0.010333 0.015826 0.015165
5.22570 7.93762 10.65391 0.004301 -0.009440 0.000850
8.85047 9.74194 10.52706 0.009982 -0.009712 -0.003662
3.95936 11.59885 11.18750 0.000711 0.010605 -0.010984
6.07867 10.93643 7.75476 -0.002738 -0.000338 -0.000851
7.02202 13.18989 7.68548 -0.002991 -0.004909 0.009603
7.28080 13.16574 9.52303 -0.008283 -0.010835 -0.019060
6.09666 7.28803 10.84295 -0.005404 0.008267 0.005725
4.84548 8.30601 11.62162 0.002917 -0.000541 0.001137
4.43994 7.33983 10.16918 0.002748 -0.002476 -0.000602
8.84027 8.63849 10.52643 -0.004372 0.009655 -0.011697
9.00944 10.09598 9.49364 0.003133 0.000072 0.007232
9.69257 10.08314 11.14706 -0.001576 -0.002175 -0.002971
3.28358 10.72921 11.11629 -0.000508 0.002061 -0.003888
3.64927 12.21641 12.04271 -0.003892 -0.002038 0.000760
3.85977 12.19884 10.26592 0.001973 -0.001468 0.009879
5.57648 9.00775 9.77563 -0.003736 -0.003568 -0.003164
7.65027 10.26245 11.09023 -0.002566 0.000686 0.006216
5.30736 11.19247 11.40928 0.005589 -0.003787 0.001422
-----------------------------------------------------------------------------------
total drift: 0.003951 -0.019997 -0.002695
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5475451688 eV
energy without entropy= -116.5595676852 energy(sigma->0) = -116.55155267
d Force = 0.3740550E-04[ 0.301E-04, 0.447E-04] d Energy = 0.3804696E-04-0.641E-06
d Force =-0.8183646E-02[-0.811E-02,-0.825E-02] d Ewald =-0.8183646E-02 0.520E-09
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000038 1 .order -0.000037 -0.000045 -0.000030
(g-gl).g = 0.216E-03 g.g = 0.191E-03 gl.gl = 0.318E-03
g(Force) = 0.191E-03 g(Stress)= 0.000E+00 ortho =-0.518E-06
gamma = 0.68039
trial = 0.23508
opt step = 0.71622 (harmonic = 0.71622) maximal distance =0.00154664
next E = -116.547575 (d E = -0.00007)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 316( 1) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.3124567E-04 (-0.9264732E-03)
number of electron 54.0000003 magnetization 0.0000000
augmentation part 2.4833732 magnetization 0.0000000
free energy = -0.116547574528E+03 energy without entropy= -0.116559601509E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 316( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.5087400E-05 (-0.1474751E-04)
number of electron 54.0000003 magnetization 0.0000000
augmentation part 2.4832501 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3453
1.3453
free energy = -0.116547579616E+03 energy without entropy= -0.116559602830E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 316( 3) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1314834E-06 (-0.8873832E-06)
number of electron 54.0000003 magnetization 0.0000000
augmentation part 2.4832501 magnetization 0.0000000
free energy = -0.116547579484E+03 energy without entropy= -0.116559604768E+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 -93.7805 2 -58.4206 3 -58.8398 4 -59.5780 5 -59.5332
6 -59.5318 7 -41.8928 8 -42.0397 9 -42.0094 10 -41.8460
11 -41.8778 12 -41.8641 13 -41.7858 14 -41.8080 15 -41.7890
16 -41.7936 17 -41.7985 18 -41.7861 19 -80.3296 20 -80.2521
21 -80.2525
E-fermi : -6.0692 XC(G=0): -0.2605 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4613 1.00000
2 -24.8053 1.00000
3 -24.7719 1.00000
4 -18.7799 1.00000
5 -17.1342 1.00000
6 -16.7127 1.00000
7 -16.4189 1.00000
8 -14.1560 1.00000
9 -12.9141 1.00000
10 -11.8496 1.00000
11 -11.5764 1.00000
12 -11.3772 1.00000
13 -10.8730 1.00000
14 -10.8282 1.00000
15 -10.6752 1.00000
16 -10.4893 1.00000
17 -10.4320 1.00000
18 -10.2266 1.00000
19 -9.6600 1.00000
20 -8.2903 1.00000
21 -7.7486 1.00000
22 -7.5413 1.00000
23 -6.9016 1.00000
24 -6.8046 1.00000
25 -6.6933 1.00005
26 -6.6078 1.00047
27 -6.2371 0.99948
28 -1.6145 -0.00000
29 -0.5450 0.00000
30 -0.1778 0.00000
31 -0.1562 0.00000
32 0.0460 0.00000
33 0.1016 0.00000
34 0.1063 0.00000
35 0.2364 0.00000
36 0.2894 0.00000
37 0.2994 0.00000
38 0.3648 0.00000
39 0.4544 0.00000
40 0.4570 0.00000
41 0.4641 0.00000
42 0.4740 0.00000
43 0.5020 0.00000
44 0.5166 0.00000
45 0.5479 0.00000
46 0.5908 0.00000
47 0.6491 0.00000
48 0.6706 0.00000
49 0.6857 0.00000
50 0.7055 0.00000
51 0.7429 0.00000
52 0.7907 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4613 1.00000
2 -24.8053 1.00000
3 -24.7719 1.00000
4 -18.7799 1.00000
5 -17.1342 1.00000
6 -16.7127 1.00000
7 -16.4189 1.00000
8 -14.1560 1.00000
9 -12.9141 1.00000
10 -11.8496 1.00000
11 -11.5764 1.00000
12 -11.3772 1.00000
13 -10.8730 1.00000
14 -10.8282 1.00000
15 -10.6752 1.00000
16 -10.4893 1.00000
17 -10.4320 1.00000
18 -10.2266 1.00000
19 -9.6600 1.00000
20 -8.2903 1.00000
21 -7.7486 1.00000
22 -7.5413 1.00000
23 -6.9016 1.00000
24 -6.8046 1.00000
25 -6.6933 1.00005
26 -6.6078 1.00047
27 -6.2371 0.99948
28 -1.6145 -0.00000
29 -0.5450 0.00000
30 -0.1778 0.00000
31 -0.1562 0.00000
32 0.0460 0.00000
33 0.1016 0.00000
34 0.1063 0.00000
35 0.2364 0.00000
36 0.2894 0.00000
37 0.2994 0.00000
38 0.3648 0.00000
39 0.4544 0.00000
40 0.4570 0.00000
41 0.4641 0.00000
42 0.4740 0.00000
43 0.5020 0.00000
44 0.5166 0.00000
45 0.5479 0.00000
46 0.5908 0.00000
47 0.6491 0.00000
48 0.6706 0.00000
49 0.6857 0.00000
50 0.7055 0.00000
51 0.7429 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
19.638 27.407 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.252 -0.005 0.011 -0.001 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.163 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.407 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.407 38.252 -0.005 0.011 -0.001 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.163 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.566 -5.962 -0.681 1.217 -0.107 0.292 -0.514 0.047
-5.962 3.261 0.497 -0.897 0.077 -0.197 0.348 -0.032
-0.681 0.497 5.221 0.607 0.016 -1.637 -0.309 -0.008
1.217 -0.897 0.607 5.383 0.243 -0.309 -1.681 -0.120
-0.107 0.077 0.016 0.243 5.551 -0.008 -0.120 -1.788
0.292 -0.197 -1.637 -0.309 -0.008 0.537 0.135 0.002
-0.514 0.348 -0.309 -1.681 -0.120 0.135 0.547 0.051
0.047 -0.032 -0.008 -0.120 -1.788 0.002 0.051 0.602
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
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0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
------------------------ 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 1138.06129 2172.53792 1312.45639 -47.71284 -215.46244 -229.06535
Hartree 1714.02841 2762.74405 2063.95302 -54.25749 -188.79125 -193.30822
E(xc) -215.74832 -215.44132 -215.61322 0.21890 -0.02475 0.02629
Local -3411.04740 -5502.82048 -3950.30663 101.03893 406.49490 421.21081
n-local -88.34273 -93.57260 -95.48357 -2.38659 -1.55337 -1.82463
augment 13.70250 15.27228 15.67382 0.61304 0.21247 0.41020
Kinetic 845.40925 857.21654 865.14771 2.44009 -0.89690 2.52582
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9928459 -3.1194547 -3.2283282 -0.0459700 -0.0213279 -0.0250824
in kB -0.3995891 -0.4164933 -0.4310295 -0.0061377 -0.0028476 -0.0033489
external PRESSURE = -0.4157040 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
-----------------------------------------------------------------------------------------------
-.846E+01 -.331E+02 0.508E+02 0.849E+01 0.340E+02 -.530E+02 -.222E-01 -.869E+00 0.213E+01 -.726E-03 0.111E-03 -.228E-02
0.190E+02 -.439E+01 0.142E+03 -.197E+02 0.202E+01 -.140E+03 0.671E+00 0.234E+01 -.219E+01 0.132E-02 -.224E-02 0.430E-03
-.651E+02 -.184E+03 0.896E+02 0.653E+02 0.184E+03 -.898E+02 -.155E+00 -.403E+00 0.141E+00 0.142E-02 0.663E-03 -.219E-02
0.808E+02 0.214E+03 -.751E+02 -.825E+02 -.219E+03 0.789E+02 0.168E+01 0.506E+01 -.383E+01 -.155E-02 0.250E-02 -.427E-02
-.232E+03 0.710E+02 0.248E+02 0.237E+03 -.734E+02 -.271E+02 -.577E+01 0.233E+01 0.239E+01 0.644E-03 0.589E-03 0.167E-02
0.220E+03 -.982E+02 -.345E+02 -.226E+03 0.100E+03 0.338E+02 0.624E+01 -.206E+01 0.754E+00 -.154E-02 -.166E-02 0.607E-03
0.195E+02 0.183E+02 0.807E+02 -.212E+02 -.208E+02 -.855E+02 0.171E+01 0.241E+01 0.475E+01 0.308E-03 -.225E-03 -.742E-04
-.121E+02 -.496E+02 0.626E+02 0.126E+02 0.524E+02 -.675E+02 -.481E+00 -.282E+01 0.488E+01 0.260E-03 -.357E-03 0.155E-03
-.308E+02 -.617E+02 -.307E+02 0.326E+02 0.644E+02 0.354E+02 -.184E+01 -.272E+01 -.465E+01 -.276E-04 0.301E-03 -.229E-03
-.384E+02 0.726E+02 -.195E+02 0.428E+02 -.759E+02 0.204E+02 -.439E+01 0.330E+01 -.966E+00 0.447E-03 -.663E-03 -.843E-03
0.381E+02 0.190E+02 -.698E+02 -.401E+02 -.171E+02 0.747E+02 0.194E+01 -.182E+01 -.492E+01 -.438E-03 0.693E-03 0.881E-04
0.579E+02 0.630E+02 0.221E+02 -.619E+02 -.661E+02 -.246E+02 0.403E+01 0.308E+01 0.249E+01 -.917E-03 0.375E-03 -.103E-02
-.371E+02 0.755E+02 0.715E+00 0.370E+02 -.811E+02 -.732E+00 0.197E-01 0.556E+01 0.292E-02 0.465E-03 -.153E-03 0.107E-02
-.513E+02 -.877E+01 0.630E+02 0.522E+02 0.106E+02 -.682E+02 -.856E+00 -.179E+01 0.521E+01 -.119E-03 -.254E-03 -.229E-03
-.802E+02 -.120E+02 -.364E+02 0.845E+02 0.138E+02 0.396E+02 -.433E+01 -.175E+01 -.319E+01 0.191E-03 0.600E-03 0.264E-05
0.767E+02 0.337E+02 -.481E+01 -.801E+02 -.381E+02 0.445E+01 0.343E+01 0.435E+01 0.357E+00 0.288E-03 0.116E-03 0.665E-03
0.455E+02 -.494E+02 -.576E+02 -.471E+02 0.526E+02 0.620E+02 0.160E+01 -.318E+01 -.440E+01 0.100E-03 -.262E-03 -.290E-03
0.431E+02 -.532E+02 0.459E+02 -.437E+02 0.562E+02 -.505E+02 0.533E+00 -.305E+01 0.462E+01 -.278E-03 -.808E-03 -.140E-03
0.817E+02 0.145E+03 0.207E+03 -.852E+02 -.144E+03 -.241E+03 0.353E+01 -.896E+00 0.341E+02 0.333E-02 0.972E-02 -.884E-02
-.146E+03 -.348E+02 -.207E+03 0.142E+03 0.460E+02 0.239E+03 0.411E+01 -.112E+02 -.328E+02 -.987E-03 -.285E-02 -.326E-02
0.256E+02 -.115E+03 -.229E+03 -.693E+01 0.119E+03 0.259E+03 -.187E+02 -.456E+01 -.297E+02 -.152E-02 0.173E-02 -.250E-02
-----------------------------------------------------------------------------------------------
0.700E+01 0.870E+01 0.249E+02 0.142E-13 -.142E-13 -.171E-12 -.699E+01 -.873E+01 -.249E+02 0.672E-03 0.792E-02 -.215E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23338 10.44109 10.27097 0.006918 0.000371 0.001636
6.41216 11.40416 8.68859 -0.009019 -0.025118 0.012365
6.92733 12.64115 8.62881 0.014578 0.036895 -0.007378
5.22598 7.93734 10.65444 0.001790 -0.000780 -0.002981
8.85054 9.74174 10.52655 0.000787 -0.001524 0.000907
3.95972 11.59910 11.18734 -0.013411 0.011832 -0.008549
6.07846 10.93629 7.75505 -0.005267 -0.000086 -0.008428
7.02167 13.19003 7.68566 -0.002666 -0.009156 0.017537
7.28088 13.16541 9.52298 -0.006121 -0.007308 -0.009797
6.09694 7.28855 10.84361 0.004666 0.000341 0.009344
4.84526 8.30585 11.62160 0.000955 0.001105 0.009241
4.44082 7.33935 10.16971 -0.004142 -0.009080 -0.004440
8.83980 8.63843 10.52492 -0.005647 0.006287 -0.012596
9.00975 10.09697 9.49358 0.003794 -0.000540 0.007602
9.69240 10.08195 11.14734 0.000050 -0.002190 -0.003531
3.28345 10.72948 11.11515 0.006288 0.009126 -0.003102
3.64902 12.21620 12.04302 -0.000719 -0.006916 -0.005642
3.86025 12.19988 10.26605 0.004079 -0.004057 0.014078
5.57630 9.00734 9.77602 -0.000234 0.006307 -0.006568
7.65026 10.26261 11.09020 -0.000187 -0.002602 -0.000971
5.30745 11.19244 11.40941 0.003508 -0.002906 0.001272
-----------------------------------------------------------------------------------
total drift: 0.004161 -0.018890 -0.002637
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5475794840 eV
energy without entropy= -116.5596047684 energy(sigma->0) = -116.55158791
d Force = 0.3528552E-04[ 0.904E-05, 0.615E-04] d Energy = 0.3431520E-04 0.970E-06
d Force =-0.1630851E-01[-0.160E-01,-0.166E-01] d Ewald =-0.1630852E-01 0.329E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 317( 1) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.4285332E-04 (-0.3279368E-03)
number of electron 54.0000002 magnetization 0.0000000
augmentation part 2.4833133 magnetization 0.0000000
free energy = -0.116547622469E+03 energy without entropy= -0.116559642642E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 317( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.1937135E-05 (-0.5887178E-05)
number of electron 54.0000002 magnetization 0.0000000
augmentation part 2.4833133 magnetization 0.0000000
free energy = -0.116547624406E+03 energy without entropy= -0.116559641565E+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 -93.7804 2 -58.4203 3 -58.8403 4 -59.5774 5 -59.5332
6 -59.5321 7 -41.8938 8 -42.0443 9 -42.0154 10 -41.8477
11 -41.8773 12 -41.8641 13 -41.7878 14 -41.8090 15 -41.7897
16 -41.7930 17 -41.7988 18 -41.7894 19 -80.3285 20 -80.2499
21 -80.2519
E-fermi : -6.0687 XC(G=0): -0.2601 alpha+bet : -0.1081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4597 1.00000
2 -24.8037 1.00000
3 -24.7699 1.00000
4 -18.7773 1.00000
5 -17.1343 1.00000
6 -16.7130 1.00000
7 -16.4196 1.00000
8 -14.1592 1.00000
9 -12.9138 1.00000
10 -11.8490 1.00000
11 -11.5755 1.00000
12 -11.3778 1.00000
13 -10.8731 1.00000
14 -10.8280 1.00000
15 -10.6748 1.00000
16 -10.4895 1.00000
17 -10.4320 1.00000
18 -10.2256 1.00000
19 -9.6596 1.00000
20 -8.2929 1.00000
21 -7.7489 1.00000
22 -7.5415 1.00000
23 -6.9001 1.00000
24 -6.8049 1.00000
25 -6.6929 1.00005
26 -6.6082 1.00046
27 -6.2366 0.99949
28 -1.6178 -0.00000
29 -0.5451 0.00000
30 -0.1782 0.00000
31 -0.1558 0.00000
32 0.0461 0.00000
33 0.1014 0.00000
34 0.1065 0.00000
35 0.2365 0.00000
36 0.2903 0.00000
37 0.2993 0.00000
38 0.3650 0.00000
39 0.4551 0.00000
40 0.4568 0.00000
41 0.4643 0.00000
42 0.4740 0.00000
43 0.5017 0.00000
44 0.5164 0.00000
45 0.5496 0.00000
46 0.5915 0.00000
47 0.6512 0.00000
48 0.6709 0.00000
49 0.6852 0.00000
50 0.7069 0.00000
51 0.7432 0.00000
52 0.7909 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4597 1.00000
2 -24.8037 1.00000
3 -24.7699 1.00000
4 -18.7773 1.00000
5 -17.1343 1.00000
6 -16.7130 1.00000
7 -16.4196 1.00000
8 -14.1592 1.00000
9 -12.9138 1.00000
10 -11.8490 1.00000
11 -11.5755 1.00000
12 -11.3778 1.00000
13 -10.8731 1.00000
14 -10.8280 1.00000
15 -10.6748 1.00000
16 -10.4895 1.00000
17 -10.4320 1.00000
18 -10.2256 1.00000
19 -9.6596 1.00000
20 -8.2929 1.00000
21 -7.7489 1.00000
22 -7.5415 1.00000
23 -6.9001 1.00000
24 -6.8049 1.00000
25 -6.6929 1.00005
26 -6.6082 1.00046
27 -6.2366 0.99949
28 -1.6178 -0.00000
29 -0.5451 0.00000
30 -0.1782 0.00000
31 -0.1558 0.00000
32 0.0461 0.00000
33 0.1014 0.00000
34 0.1065 0.00000
35 0.2365 0.00000
36 0.2903 0.00000
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46 0.5915 0.00000
47 0.6512 0.00000
48 0.6709 0.00000
49 0.6852 0.00000
50 0.7069 0.00000
51 0.7432 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
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.001 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.163 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
pseudopotential strength for first ion, spin component: 2
19.638 27.406 -0.004 0.008 -0.000 -0.007 0.015 -0.001
27.406 38.252 -0.005 0.011 -0.001 -0.010 0.021 -0.001
-0.004 -0.005 4.354 0.002 -0.000 8.122 0.004 -0.000
0.008 0.011 0.002 4.354 0.001 0.004 8.123 0.002
-0.000 -0.001 -0.000 0.001 4.355 -0.000 0.002 8.124
-0.007 -0.010 8.122 0.004 -0.000 15.163 0.008 -0.000
0.015 0.021 0.004 8.123 0.002 0.008 15.164 0.003
-0.001 -0.001 -0.000 0.002 8.124 -0.000 0.003 15.166
total augmentation occupancy for first ion, spin component: 1
11.565 -5.961 -0.677 1.217 -0.107 0.290 -0.514 0.047
-5.961 3.261 0.495 -0.897 0.077 -0.196 0.348 -0.032
-0.677 0.495 5.220 0.606 0.015 -1.636 -0.309 -0.007
1.217 -0.897 0.606 5.384 0.242 -0.308 -1.682 -0.119
-0.107 0.077 0.015 0.242 5.550 -0.008 -0.119 -1.787
0.290 -0.196 -1.636 -0.308 -0.008 0.537 0.135 0.002
-0.514 0.348 -0.309 -1.682 -0.119 0.135 0.547 0.050
0.047 -0.032 -0.007 -0.119 -1.787 0.002 0.050 0.602
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
------------------------ 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 1137.84736 2172.58807 1312.54094 -47.83012 -215.53459 -229.02776
Hartree 1713.92562 2762.83116 2063.89712 -54.32029 -188.82565 -193.30650
E(xc) -215.74909 -215.44196 -215.61380 0.21885 -0.02469 0.02656
Local -3410.75120 -5502.97818 -3950.30219 101.20337 406.59766 421.18299
n-local -88.34283 -93.57235 -95.48094 -2.39015 -1.55458 -1.82633
augment 13.70247 15.27141 15.67171 0.61374 0.21267 0.40986
Kinetic 845.41585 857.21602 865.13627 2.45009 -0.89439 2.51986
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0076716 -3.1416779 -3.2067237 -0.0545109 -0.0235828 -0.0213245
in kB -0.4015686 -0.4194604 -0.4281450 -0.0072780 -0.0031486 -0.0028471
external PRESSURE = -0.4163913 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
-----------------------------------------------------------------------------------------------
-.846E+01 -.331E+02 0.509E+02 0.848E+01 0.339E+02 -.530E+02 -.205E-01 -.878E+00 0.213E+01 0.344E-03 0.799E-03 -.158E-02
0.190E+02 -.448E+01 0.142E+03 -.197E+02 0.213E+01 -.140E+03 0.676E+00 0.235E+01 -.219E+01 0.605E-02 0.714E-02 -.381E-02
-.651E+02 -.184E+03 0.896E+02 0.653E+02 0.184E+03 -.897E+02 -.163E+00 -.420E+00 0.141E+00 -.295E-02 -.119E-01 -.222E-02
0.808E+02 0.214E+03 -.751E+02 -.825E+02 -.219E+03 0.789E+02 0.168E+01 0.506E+01 -.383E+01 -.264E-02 0.210E-02 -.395E-02
-.231E+03 0.710E+02 0.248E+02 0.237E+03 -.734E+02 -.272E+02 -.577E+01 0.233E+01 0.239E+01 -.317E-03 0.177E-02 0.309E-02
0.220E+03 -.982E+02 -.345E+02 -.226E+03 0.100E+03 0.338E+02 0.624E+01 -.207E+01 0.759E+00 0.316E-03 -.330E-02 0.295E-02
0.195E+02 0.183E+02 0.807E+02 -.212E+02 -.208E+02 -.855E+02 0.171E+01 0.241E+01 0.475E+01 0.111E-02 0.982E-03 0.303E-03
-.121E+02 -.496E+02 0.626E+02 0.126E+02 0.524E+02 -.675E+02 -.480E+00 -.282E+01 0.489E+01 0.129E-03 -.613E-03 -.847E-03
-.308E+02 -.617E+02 -.308E+02 0.326E+02 0.644E+02 0.354E+02 -.184E+01 -.272E+01 -.466E+01 0.110E-03 0.224E-04 0.424E-03
-.384E+02 0.726E+02 -.195E+02 0.428E+02 -.759E+02 0.205E+02 -.439E+01 0.330E+01 -.968E+00 0.765E-04 -.468E-03 -.993E-03
0.382E+02 0.189E+02 -.697E+02 -.401E+02 -.171E+02 0.747E+02 0.194E+01 -.182E+01 -.492E+01 -.379E-03 0.423E-03 -.481E-03
0.579E+02 0.630E+02 0.221E+02 -.619E+02 -.661E+02 -.246E+02 0.403E+01 0.308E+01 0.249E+01 -.571E-03 0.763E-03 -.703E-03
-.371E+02 0.755E+02 0.763E+00 0.370E+02 -.811E+02 -.782E+00 0.216E-01 0.556E+01 0.672E-02 0.471E-03 -.496E-03 0.130E-02
-.513E+02 -.881E+01 0.629E+02 0.522E+02 0.106E+02 -.681E+02 -.857E+00 -.179E+01 0.521E+01 -.127E-03 0.698E-06 -.508E-03
-.802E+02 -.120E+02 -.365E+02 0.845E+02 0.138E+02 0.397E+02 -.433E+01 -.175E+01 -.319E+01 0.253E-03 0.827E-03 0.267E-03
0.767E+02 0.337E+02 -.477E+01 -.801E+02 -.381E+02 0.441E+01 0.343E+01 0.435E+01 0.359E+00 -.178E-03 -.483E-03 0.923E-03
0.455E+02 -.494E+02 -.576E+02 -.471E+02 0.525E+02 0.620E+02 0.160E+01 -.317E+01 -.440E+01 -.674E-04 0.120E-04 0.429E-03
0.431E+02 -.532E+02 0.459E+02 -.436E+02 0.562E+02 -.505E+02 0.533E+00 -.305E+01 0.462E+01 -.472E-03 -.224E-03 -.965E-03
0.817E+02 0.145E+03 0.207E+03 -.852E+02 -.144E+03 -.241E+03 0.353E+01 -.896E+00 0.341E+02 0.316E-02 0.347E-02 -.420E-02
-.146E+03 -.348E+02 -.207E+03 0.142E+03 0.460E+02 0.239E+03 0.410E+01 -.112E+02 -.328E+02 0.162E-02 -.121E-02 -.621E-03
0.256E+02 -.115E+03 -.229E+03 -.698E+01 0.119E+03 0.259E+03 -.186E+02 -.456E+01 -.297E+02 -.446E-02 0.422E-02 -.231E-02
-----------------------------------------------------------------------------------------------
0.700E+01 0.872E+01 0.249E+02 -.995E-13 -.284E-13 0.000E+00 -.700E+01 -.875E+01 -.249E+02 0.147E-02 0.388E-02 -.135E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23330 10.44111 10.27092 0.008381 -0.004703 0.004229
6.41187 11.40402 8.68865 0.003685 0.002034 0.010590
6.92740 12.64149 8.62892 -0.003438 -0.003480 -0.009437
5.22615 7.93717 10.65469 -0.002597 0.004679 -0.004286
8.85058 9.74162 10.52628 -0.005580 0.004971 0.004338
3.95974 11.59937 11.18714 -0.010597 0.003426 -0.000965
6.07829 10.93621 7.75510 -0.006425 -0.000273 -0.010643
7.02145 13.19000 7.68597 -0.000788 -0.002679 0.008520
7.28084 13.16514 9.52284 -0.000885 0.001636 0.002775
6.09715 7.28883 10.84408 0.009947 -0.003882 0.010129
4.84515 8.30578 11.62169 0.000451 0.001409 0.010597
4.44125 7.33898 10.16995 -0.006410 -0.010804 -0.005742
8.83947 8.63847 10.52395 -0.005705 0.001901 -0.011514
9.00996 10.09749 9.49364 0.004069 -0.000244 0.005899
9.69230 10.08129 11.14745 0.001468 -0.001659 -0.002900
3.28346 10.72973 11.11449 0.007879 0.011180 -0.002891
3.64887 12.21600 12.04312 -0.000021 -0.006994 -0.006826
3.86056 12.20039 10.26628 0.004054 -0.000832 0.008764
5.57620 9.00719 9.77615 0.002291 0.009577 -0.006615
7.65025 10.26266 11.09017 0.003118 -0.006331 -0.004542
5.30754 11.19239 11.40949 -0.002899 0.001068 0.000521
-----------------------------------------------------------------------------------
total drift: 0.004984 -0.019849 -0.002901
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.5476244060 eV
energy without entropy= -116.5596415646 energy(sigma->0) = -116.55163013
d Force = 0.4243271E-04[ 0.218E-04, 0.631E-04] d Energy = 0.4492194E-04-0.249E-05
d Force = 0.7923712E-01[ 0.793E-01, 0.792E-01] d Ewald = 0.7923711E-01 0.123E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000045 1 .order -0.000042 -0.000063 -0.000022
(g-gl).g = 0.199E-03 g.g = 0.233E-03 gl.gl = 0.191E-03
g(Force) = 0.233E-03 g(Stress)= 0.000E+00 ortho = 0.188E-04
gamma = 1.04094
trial = 0.24972
opt step = 0.38149 (harmonic = 0.38149) maximal distance =0.00080638
next E = -116.547628 (d E = -0.00005)
--------------------------------------------------------------------------------------------------------
reached required accuracy - stopping structural energy minimisation
volume of typ 1: 0.0 %
volume of typ 2: 0.1 %
volume of typ 3: 0.0 %
volume of typ 4: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.658 0.975 0.408 2.041
2 0.697 1.462 0.023 2.182
3 0.701 1.458 0.028 2.187
4 0.666 1.450 0.040 2.156
5 0.666 1.449 0.040 2.156
6 0.666 1.449 0.040 2.155
7 0.163 0.002 0.000 0.165
8 0.165 0.002 0.000 0.167
9 0.165 0.002 0.000 0.167
10 0.167 0.002 0.000 0.169
11 0.166 0.002 0.000 0.168
12 0.167 0.002 0.000 0.169
13 0.167 0.002 0.000 0.169
14 0.166 0.002 0.000 0.168
15 0.167 0.002 0.000 0.169
16 0.167 0.002 0.000 0.169
17 0.167 0.002 0.000 0.169
18 0.166 0.002 0.000 0.168
19 1.241 2.931 0.012 4.184
20 1.239 2.936 0.012 4.188
21 1.240 2.934 0.012 4.186
--------------------------------------------------
tot 9.77 17.07 0.62 27.45
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 -0.000 -0.000 0.000 -0.000
3 -0.000 -0.000 -0.000 -0.000
4 -0.000 0.000 -0.000 0.000
5 -0.000 -0.000 0.000 -0.000
6 0.000 -0.000 0.000 -0.000
7 -0.000 -0.000 -0.000 -0.000
8 0.000 0.000 0.000 0.000
9 0.000 0.000 0.000 0.000
10 -0.000 -0.000 0.000 -0.000
11 -0.000 0.000 0.000 -0.000
12 -0.000 0.000 0.000 -0.000
13 0.000 -0.000 -0.000 0.000
14 -0.000 -0.000 0.000 -0.000
15 -0.000 -0.000 0.000 -0.000
16 -0.000 -0.000 -0.000 -0.000
17 0.000 0.000 0.000 0.000
18 0.000 0.000 -0.000 0.000
19 -0.000 -0.000 -0.000 -0.000
20 0.000 -0.000 0.000 0.000
21 0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot -0.00 -0.00 0.00 -0.00
total amount of memory used by VASP MPI-rank0 620649. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1705. kBytes
fftplans : 103494. kBytes
grid : 394665. kBytes
one-center: 129. kBytes
wavefun : 90656. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 25478.039
User time (sec): 19784.177
System time (sec): 5693.862
Elapsed time (sec): 25582.961
Maximum memory used (kb): 1481296.
Average memory used (kb): N/A
Minor page faults: 19026713
Major page faults: 0
Voluntary context switches: 790460